ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1117
CHEMBL1117
Compound Name IDARUBICIN
ChEMBL Synonyms IDAMYCIN | IMI 30 | Idamycin | Idarubicin | IDARUBICIN HYDROCHLORIDE | IDAMYCIN PFS | IDARUBICIN HYDROCHLORIDE PFS | ZAVEDOS
Max Phase 4 (Approved)
Trade Names ZAVEDOS | IDAMYCIN | IDAMYCIN PFS | IDARUBICIN HYDROCHLORIDE | IDARUBICIN HYDROCHLORIDE PFS
Molecular Formula C26H27NO9

Additional synonyms for CHEMBL1117 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)O[C@H]2C[C@@](O)(Cc3c(O)c4C ...
Download SMILES
Standard InChI InChI=1S/C26H27NO9/c1-10-21(29)15(27)7-17(35-10)36-16-9-26(3 ...
Download InChI
Standard InChI Key XDXDZDZNSLXDNA-TZNDIEGXSA-N

Sources

  • British National Formulary
  • Curated Drug Metabolism Pathways
  • DrugMatrix
  • FDA Approval Packages
  • Harvard Malaria Screening
  • HeCaToS Compounds
  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • TP-search Transporter Database
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL1117

Molecule Features

CHEMBL1117 compound icon
Drug Type:Natural Product-derived Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:N Parenteral:Y Topical:N Black Box:Y Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
DNA inhibitor DNA DailyMed
DNA topoisomerase II alpha inhibitor DNA topoisomerase II alpha DailyMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Leukemia, Promyelocytic, AcuteD015473EFO:0000224acute promyelocytic leukemia3ClinicalTrials
LymphomaD008223EFO:0000574lymphoma3ClinicalTrials
Lymphoma, Non-HodgkinD008228EFO:0005952non-Hodgkins lymphoma3ClinicalTrials
Leukemia, Myelogenous, Chronic, BCR-ABL PositiveD015464EFO:0000339chronic myelogenous leukemia2ClinicalTrials
Multiple MyelomaD009101EFO:0001378multiple myeloma3ClinicalTrials
Precursor Cell Lymphoblastic Leukemia-LymphomaD054198EFO:0000220acute lymphoblastic leukemia3ClinicalTrials
Myelodysplastic SyndromesD009190EFO:0000198myelodysplastic syndrome3ClinicalTrials
SarcomaD012509EFO:1001968soft tissue sarcoma3ClinicalTrials
LeukemiaD007938EFO:0000565leukemia3ClinicalTrials
ClinicalTrials
Leukemia, Erythroblastic, AcuteD004915EFO:1001257acute erythroblastic leukemia1ClinicalTrials
NeoplasmsD009369EFO:0000616neoplasm4ATC
NeutropeniaD0095032ClinicalTrials
Anemia, RefractoryD000753EFO:0003802refractory anemia2ClinicalTrials
Carcinoma, HepatocellularD006528EFO:0000182hepatocellular carcinoma2ClinicalTrials
Leukemia, Monocytic, AcuteD007948EFO:0000221acute monocytic leukemia1ClinicalTrials
Leukemia, Myeloid, AcuteD015470EFO:0000222acute myeloid leukemia3ClinicalTrials
ClinicalTrials

Clinical Data

ClinicalTrials.gov IDARUBICIN
The Cochrane Collaboration IDARUBICIN

Metabolites for CHEMBL1117

Open in full screen

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 CHEMBL1117. 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
CHEMBL4261 Hypoxia-inducible factor 1 alpha Homo sapiens 1.000
CHEMBL5619 DNA-(apurinic or apyrimidinic site) lyase Homo sapiens 0.763
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.644
CHEMBL4372 Anthrax lethal factor Bacillus anthracis 0.353
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.257

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL5990 Breast cancer type 1 susceptibility protein Homo sapiens 1.000
CHEMBL5401 Signal transducer and activator of transcription 6 Homo sapiens 1.000
CHEMBL5619 DNA-(apurinic or apyrimidinic site) lyase Homo sapiens 1.000
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 1.000
CHEMBL4261 Hypoxia-inducible factor 1 alpha Homo sapiens 1.000
CHEMBL1806 DNA topoisomerase II alpha Homo sapiens 0.999
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.975
CHEMBL1841 Tyrosine-protein kinase FYN Homo sapiens 0.898
CHEMBL1795168 CDGSH iron-sulfur domain-containing protein 1 Homo sapiens 0.374
CHEMBL3471 Human immunodeficiency virus type 1 integrase Human immunodeficiency virus 1 0.350

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
497.5 497.1686 1.02 3 176.61 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
10 5 0 10 6 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
7.79 8.67 1.44 -.04 2 36 0.33

Structural Alerts

There are 9 structural alerts for CHEMBL1117. To view alerts please click here.

Compound Cross References

ATC L - ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
L01 - ANTINEOPLASTIC AGENTS
L01D - CYTOTOXIC ANTIBIOTICS AND RELATED SUBSTANCES
L01DB - Anthracyclines and related substances
L01DB06 - idarubicin

ChemSpider ChemSpider:XDXDZDZNSLXDNA-TZNDIEGXSA-N
DailyMed idarubicin hydrochloride
PubChem SID: 124891657 SID: 50106402 SID: 50106403 SID: 50106404 SID: 90340569
Wikipedia Idarubicin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1117



ACToR 58957-92-9
BindingDB 58490
Brenda 20307
ChEBI 42068
ChemicalBook CB5283235
DrugBank DB01177
DrugCentral 1414
eMolecules 539550
EPA CompTox Dashboard DTXSID7023142
FDA SRS ZRP63D75JW
Guide to Pharmacology 7083
Human Metabolome Database HMDB0015308
IBM Patent System C39CFD80823CCD199F7F00D0139550AD
LINCS LSM-5769
Metabolights MTBLC42068
MolPort MolPort-006-167-730
Nikkaji J32.515E
PDBe DM5
PharmGKB PA449961
PubChem 42890
PubChem: Thomson Pharma 14908709 14810780
SureChEMBL SCHEMBL3750
ZINC ZINC000003920266

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