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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL506871
CHEMBL506871
Compound Name VELIPARIB
ChEMBL Synonyms ABT-888 | VELIPARIB
Max Phase 3
Trade Names
Molecular Formula C13H16N4O

Additional synonyms for CHEMBL506871 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@@]1(CCCN1)c2nc3cccc(C(=O)N)c3[nH]2
Standard InChI InChI=1S/C13H16N4O/c1-13(6-3-7-15-13)12-16-9-5-2-4-8(11(14)1 ...
Download InChI
Standard InChI Key JNAHVYVRKWKWKQ-CYBMUJFWSA-N

Sources

  • Clinical Candidates
  • Sanger Institute Genomics of Drug Sensitivity in Cancer
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL506871

Molecule Features

CHEMBL506871 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Mechanism of Action

Mechanism of Action ChEMBL Target References
PARP 1, 2 and 3 inhibitor PARP 1, 2 and 3 PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
BREAST NEOPLASMSD001943EFO:0000305BREAST CARCINOMA1ClinicalTrials
OVARIAN NEOPLASMSD010051EFO:0001075OVARIAN CARCINOMA1ClinicalTrials
BRAIN NEOPLASMSD001932EFO:0003833BRAIN NEOPLASM1ClinicalTrials
STOMACH NEOPLASMSD013274EFO:0000178GASTRIC CARCINOMA1ClinicalTrials
NEOPLASMSD009369EFO:0000616NEOPLASM1ClinicalTrials
CARCINOMA, NON-SMALL-CELL LUNGD002289EFO:0003060NON-SMALL CELL LUNG CARCINOMA2ClinicalTrials
HEREDITARY BREAST AND OVARIAN CANCER SYNDROMED061325Orphanet:145HEREDITARY BREAST AND OVARIAN CANCER SYNDROME2ClinicalTrials

Clinical Data

ClinicalTrials.gov VELIPARIB
The Cochrane Collaboration VELIPARIB

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 CHEMBL506871. 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
CHEMBL5366 Poly [ADP-ribose] polymerase 2 Homo sapiens 1.000
CHEMBL3105 Poly [ADP-ribose] polymerase-1 Homo sapiens 1.000
CHEMBL3880 Heat shock protein HSP 90-alpha Homo sapiens 0.477

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL5366 Poly [ADP-ribose] polymerase 2 Homo sapiens 1.000
CHEMBL3105 Poly [ADP-ribose] polymerase-1 Homo sapiens 1.000
CHEMBL3880 Heat shock protein HSP 90-alpha Homo sapiens 0.865

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
244.3 244.1324 0.99 2 83.8 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 3 0 5 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.22 12.78 .86 -1.21 2 18 0.74

Structural Alerts

There are no structural alerts for CHEMBL506871

Compound Cross References

ChemSpider ChemSpider:JNAHVYVRKWKWKQ-CYBMUJFWSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL506871



ACToR 912444-00-9
BindingDB 27135 209932
ChEBI 62880
DrugBank DB07232
eMolecules 31228733 32278019 36788386
EPA CompTox Dashboard DTXSID90238456
FDA SRS 01O4K0631N
Guide to Pharmacology 7417
IBM Patent System E33116CB7216A96DFDA68AFDE0FEF0DB
LINCS LSM-1146
MolPort MolPort-016-633-168
Nikkaji J2.564.159K
PDBe 78P
PharmGKB PA166131609
PubChem 11960529
PubChem: Thomson Pharma 17418828
Selleck ABT-888
SureChEMBL SCHEMBL422318
ZINC ZINC000084610155

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