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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL671
CHEMBL671
Compound Name THIOTEPA
ChEMBL Synonyms THIOTEPA | TEPADINA | THIOPLEX
Max Phase 4 (Approved)
Trade Names TEPADINA | THIOPLEX | THIOTEPA
Molecular Formula C6H12N3PS

Additional synonyms for CHEMBL671 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES S=P(N1CC1)(N2CC2)N3CC3
Standard InChI InChI=1S/C6H12N3PS/c11-10(7-1-2-7,8-3-4-8)9-5-6-9/h1-6H2
Standard InChI Key FOCVUCIESVLUNU-UHFFFAOYSA-N

Sources

  • British National Formulary
  • 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


CHEMBL671

Molecule Features

CHEMBL671 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:N Parenteral:Y Topical:N Black Box:N Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
DNA inhibitor DNA FDA

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Breast Neoplasms, MaleD018567EFO:0006861male breast carcinoma2ClinicalTrials
Lymphoma, Large B-Cell, DiffuseD016403EFO:0000403diffuse large B-cell lymphoma2ClinicalTrials
MedulloblastomaD008527EFO:0002939medulloblastoma3ClinicalTrials
Metabolic DiseasesD008659EFO:0000589metabolic disease1ClinicalTrials
Neoplasms, Germ Cell and EmbryonalD009373EFO:0000514germ cell tumor2ClinicalTrials
SarcomaD012509EFO:0000691sarcoma2ClinicalTrials
Wiskott-Aldrich SyndromeD014923Orphanet:906Wiskott-Aldrich syndrome1ClinicalTrials
Graft vs Host DiseaseD006086EFO:0004599acute graft vs. host disease2ClinicalTrials
Ovarian NeoplasmsD010051EFO:0001075ovarian carcinoma1ClinicalTrials
Primary MyelofibrosisD055728EFO:0002430primary myelofibrosis2ClinicalTrials
RetinoblastomaD012175Orphanet:790Retinoblastoma3ClinicalTrials
Breast NeoplasmsD001943EFO:0000305breast carcinoma3ClinicalTrials
NeoplasmsD009369EFO:0000616neoplasm3ClinicalTrials
SarcomaD012509EFO:1001968soft tissue sarcoma2ClinicalTrials
Anemia, Sickle CellD000755Orphanet:232Sickle cell anemia2ClinicalTrials
Brain NeoplasmsD001932EFO:0003833brain neoplasm2ClinicalTrials
Immune System DiseasesD007154EFO:0000540immune system disease1ClinicalTrials
LeukemiaD007938EFO:0000565leukemia3ClinicalTrials
NeuroblastomaD009447EFO:0000621neuroblastoma3ClinicalTrials
Inflammatory Breast NeoplasmsD058922EFO:1000984inflammatory breast carcinoma2ClinicalTrials
Leukemia, Myelogenous, Chronic, BCR-ABL PositiveD015464EFO:0000339chronic myelogenous leukemia2ClinicalTrials
LymphomaD008223EFO:0000574lymphoma2ClinicalTrials
Multiple MyelomaD009101EFO:0001378multiple myeloma2ClinicalTrials
NeoplasmsD009369EFO:0000311cancer3ClinicalTrials
OsteosarcomaD012516EFO:0000637osteosarcoma2ClinicalTrials
AnemiaD000740EFO:0004272anemia1ClinicalTrials
Crohn DiseaseD003424EFO:0000384Crohn's disease1ClinicalTrials
GliomaD005910EFO:0000326central nervous system cancer3ClinicalTrials
Neuroectodermal Tumors, PrimitiveD018242EFO:0005235primitive neuroectodermal tumor3ClinicalTrials
Precursor Cell Lymphoblastic Leukemia-LymphomaD054198EFO:0000220acute lymphoblastic leukemia3ClinicalTrials
Hematologic NeoplasmsD019337EFO:0001642lymphoid neoplasm2ClinicalTrials
Leukemia, Myeloid, AcuteD015470EFO:0000222acute myeloid leukemia1ClinicalTrials
Myelodysplastic SyndromesD009190EFO:0000198myelodysplastic syndrome2ClinicalTrials

Clinical Data

ClinicalTrials.gov THIOTEPA
The Cochrane Collaboration THIOTEPA

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 CHEMBL671. 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
CHEMBL2285 ADAMTS5 Homo sapiens 0.594

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2285 ADAMTS5 Homo sapiens 0.768

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
189.2 189.049 0.16 3 9.03 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
1 0 0 3 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 2.74 .53 .53 0 11 0.46

Structural Alerts

There are 15 structural alerts for CHEMBL671. To view alerts please click here.

Compound Cross References

ATC L - ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
L01 - ANTINEOPLASTIC AGENTS
L01A - ALKYLATING AGENTS
L01AC - Ethylene imines
L01AC01 - thiotepa

ChemSpider ChemSpider:FOCVUCIESVLUNU-UHFFFAOYSA-N
DailyMed thiotepa
PubChem SID: 124891834 SID: 144204952 SID: 144214026 SID: 26748780 SID: 26753739 SID: 57260086 SID: 72371
Wikipedia ThioTEPA

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL671



ACToR 52-24-4
BindingDB 50418086
ChEBI 9570
ChemicalBook CB0458870
DrugBank DB04572
DrugCentral 2638
eMolecules 551296
EPA CompTox Dashboard DTXSID0021339
FDA SRS 905Z5W3GKH
Guide to Pharmacology 7622
Human Metabolome Database HMDB0015576
IBM Patent System EF0C472379FFE90CD3A29E7F0707371A
KEGG Ligand C07641
LINCS LSM-2194
Mcule MCULE-5478761622
MolPort MolPort-001-783-551
Nikkaji J2.307H
PubChem 5453
PubChem: Thomson Pharma 15322228
Selleck Thiotepa(Thioplex)
SureChEMBL SCHEMBL4760
ZINC ZINC000001530867

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