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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL820
CHEMBL820
Compound Name BUSULFAN
ChEMBL Synonyms BUSULFEX | BUSULFAN | MYELOSAN | BUSILVEX | MYLERAN | SULPHABUTIN
Max Phase 4 (Approved)
Trade Names BUSILVEX | BUSULFAN | MYLERAN | BUSULFEX
Molecular Formula C6H14O6S2

Additional synonyms for CHEMBL820 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CS(=O)(=O)OCCCCOS(=O)(=O)C
Standard InChI InChI=1S/C6H14O6S2/c1-13(7,8)11-5-3-4-6-12-14(2,9)10/h3-6H2, ...
Download InChI
Standard InChI Key COVZYZSDYWQREU-UHFFFAOYSA-N

Sources

  • British National Formulary
  • Curated Drug Metabolism Pathways
  • DrugMatrix
  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL820

Molecule Features

CHEMBL820 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Y Parenteral:Y Topical:N Black Box:Y Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
DNA inhibitor DNA DailyMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
GliomaD005910EFO:0000326central nervous system cancer2ClinicalTrials
Myelodysplastic SyndromesD009190EFO:0000198myelodysplastic syndrome3ClinicalTrials
Wiskott-Aldrich SyndromeD014923Orphanet:906Wiskott-Aldrich syndrome1ClinicalTrials
LeukemiaD007938EFO:0000565leukemia3ClinicalTrials
Leukemia, Megakaryoblastic, AcuteD007947EFO:0003025acute megakaryoblastic leukaemia3ClinicalTrials
Leukemia, Myelogenous, Chronic, BCR-ABL PositiveD015464EFO:0000339chronic myelogenous leukemia4ClinicalTrials
DailyMed
DailyMed
Lymphoma, Mantle-CellD020522EFO:1001469Mantle cell lymphoma2ClinicalTrials
Lymphoma, Non-HodgkinD008228EFO:0005952non-Hodgkins lymphoma2ClinicalTrials
Myeloproliferative DisordersD009196EFO:0004251myeloproliferative disorder2ClinicalTrials
NeoplasmsD009369EFO:0000311cancer2ClinicalTrials
NeoplasmsD009369EFO:0000616neoplasm2ClinicalTrials
Osteogenesis ImperfectaD010013Orphanet:666Osteogenesis imperfecta1ClinicalTrials
Precursor Cell Lymphoblastic Leukemia-LymphomaD054198EFO:0000220acute lymphoblastic leukemia2ClinicalTrials
Breast Neoplasms, MaleD018567EFO:0006861male breast carcinoma2ClinicalTrials
Granulomatous Disease, ChronicD006105Orphanet:379Chronic granulomatous disease2ClinicalTrials
Hematologic DiseasesD006402EFO:0005803hematological system disease2ClinicalTrials
Leukemia, Myeloid, AcuteD015470EFO:0000222acute myeloid leukemia3ClinicalTrials
Lymphoma, AIDS-RelatedD016483EFO:1001365Lymphoma, AIDS-Related2ClinicalTrials
Multiple MyelomaD009101EFO:0001378multiple myeloma3ClinicalTrials
Anemia, Sickle CellD000755Orphanet:232Sickle cell anemia2ClinicalTrials
Brain NeoplasmsD001932EFO:0003833brain neoplasm1ClinicalTrials
Leukemia, Myelomonocytic, AcuteD015479EFO:0000223acute myelomonocytic leukemia3ClinicalTrials
Leukemia, Myelomonocytic, JuvenileD054429EFO:1000309Juvenile Myelomonocytic Leukemia2ClinicalTrials
Leukemia, Plasma CellD007952EFO:0006475plasma cell leukemia2ClinicalTrials
NeuroblastomaD009447EFO:0000621neuroblastoma3ClinicalTrials
OsteopetrosisD010022Orphanet:2781Osteopetrosis2ClinicalTrials
Sarcoma, EwingD012512EFO:0000174Ewing sarcoma3ClinicalTrials
Fanconi AnemiaD005199Orphanet:84Fanconi anemia2ClinicalTrials
Genetic Diseases, InbornD030342EFO:0000508genetic disorder1ClinicalTrials
HIV InfectionsD015658EFO:0000764HIV infection1ClinicalTrials
Lymphoma, Large B-Cell, DiffuseD016403EFO:0000403diffuse large B-cell lymphoma3ClinicalTrials
Primary MyelofibrosisD055728EFO:0002430primary myelofibrosis2ClinicalTrials
ThalassemiaD013789EFO:1001996Thalassemia2ClinicalTrials
AnemiaD000740EFO:0004272anemia1ClinicalTrials
Breast NeoplasmsD001943EFO:0000305breast carcinoma3ClinicalTrials
Graft vs Host DiseaseD006086EFO:0004599acute graft vs. host disease2ClinicalTrials
Inflammatory Breast NeoplasmsD058922EFO:1000984inflammatory breast carcinoma2ClinicalTrials
LymphomaD008223EFO:0000574lymphoma3ClinicalTrials
SarcomaD012509EFO:0000691sarcoma3ClinicalTrials
Severe Combined ImmunodeficiencyD016511Orphanet:183660Severe combined immunodeficiency1ClinicalTrials
X-Linked Combined Immunodeficiency DiseasesD053632EFO:1001451X-Linked Combined Immunodeficiency Diseases1ClinicalTrials
beta-ThalassemiaD017086Orphanet:848Beta-thalassemia2ClinicalTrials
Hematologic NeoplasmsD019337EFO:0001642lymphoid neoplasm2ClinicalTrials
Hodgkin DiseaseD006689EFO:0000183Hodgkins lymphoma2ClinicalTrials
Immune System DiseasesD007154EFO:0000540immune system disease2ClinicalTrials
MelanomaD008545EFO:0000389cutaneous melanoma1ClinicalTrials
Leukemia, Basophilic, AcuteD015471EFO:0003029acute basophilic leukemia3ClinicalTrials
Leukemia, Lymphocytic, Chronic, B-CellD015451EFO:0000095chronic lymphocytic leukemia2ClinicalTrials
Leukemia, Monocytic, AcuteD007948EFO:0000221acute monocytic leukemia3ClinicalTrials
Leukemia, Myeloid, AcuteD015470EFO:0003027acute myeloblastic leukemia without maturation3ClinicalTrials
Signs and SymptomsD012816EFO:0003765sign or symptom2ClinicalTrials
X-Linked Combined Immunodeficiency DiseasesD053632EFO:0005555gamma chain deficiency1ClinicalTrials

Clinical Data

ClinicalTrials.gov BUSULFAN
The Cochrane Collaboration BUSULFAN

Metabolites for CHEMBL820

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Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL820. A 1uM and 10 uM cut-off have been applied to ChEMBL bioactivity data used to generate the respective models and the yellow coloured rows correspond to genuine predictions, i.e. targets not included in the original training set for this compound.


1uM


ChEMBL_ID Target Name Organism Score
CHEMBL3729 Carbonic anhydrase IV Homo sapiens 0.291
CHEMBL4093 LXR-beta Homo sapiens 0.289

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4093 LXR-beta Homo sapiens 0.481
CHEMBL211 Muscarinic acetylcholine receptor M2 Homo sapiens 0.238
CHEMBL3729 Carbonic anhydrase IV Homo sapiens 0.201

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
246.3 246.0232 -0.28 7 86.74 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 0 0 6 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - -.56 -.56 0 14 0.45

Structural Alerts

There are 15 structural alerts for CHEMBL820. To view alerts please click here.

Compound Cross References

ATC L - ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
L01 - ANTINEOPLASTIC AGENTS
L01A - ALKYLATING AGENTS
L01AB - Alkyl sulfonates
L01AB01 - busulfan

ChemSpider ChemSpider:COVZYZSDYWQREU-UHFFFAOYSA-N
DailyMed busulfan
PubChem SID: 144204589 SID: 144209046 SID: 144210637 SID: 170465232 SID: 17388889 SID: 17389813 SID: 174007363 SID: 26747279 SID: 26752840 SID: 49648470 SID: 67633
Wikipedia Busulfan

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL820



ACToR 55-98-1
ChEBI 28901
ChemicalBook CB2105891
DrugBank DB01008
DrugCentral 438
eMolecules 486878
EPA CompTox Dashboard DTXSID3020910
FDA SRS G1LN9045DK
Guide to Pharmacology 7136
Human Metabolome Database HMDB0015143
IBM Patent System 53FD617B5722E3E00C3DD7DD76572C9B
KEGG Ligand C06862
LINCS LSM-5388
Mcule MCULE-1840882522
MolPort MolPort-001-783-406
NIH Clinical Collection SAM002554887
Nikkaji J2.316G
NMRShiftDB 20198916
PharmGKB PA448691
PubChem 2478
PubChem: Thomson Pharma 15221088
Selleck Busulfan(Busulfex)
SureChEMBL SCHEMBL4373
ZINC ZINC000001530572

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/COVZYZSDYWQREU-UHFFFAOYSA-N spacer
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