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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

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

Clinical Data

Number of clinical trials registered at clinicaltrials.gov
Number of reviews at The Cochrane Collaboration
Number of entries at British National Formulary

Structural Alerts

There are no structural alerts for CHEMBL506871

Alternate Forms of Compound in ChEMBL


CHEMBL506871

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 0.225

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 0.573
CHEMBL2938 Protein kinase C gamma Homo sapiens 0.271

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

Compound Cross References

ChemSpider ChemSpider:JNAHVYVRKWKWKQ-CYBMUJFWSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL506871



ACToR 912444-00-9
BindingDB 27135
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
PubChem 11960529
PubChem: Thomson Pharma 17418828
Selleck ABT-888
SureChEMBL SCHEMBL422318

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