veliparib   Click here for help

GtoPdb Ligand ID: 7417

Synonyms: ABT-888
PDB Ligand
Compound class: Synthetic organic
Comment: Veliparib is an investigational poly ADP ribose polymerase (PARP) inhibitor. PARP inhibitors have potential for treating many diseases, including cancer.
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Ligand Activity Visualisation Charts

These are box plot that provide a unique visualisation, summarising all the activity data for a ligand taken from ChEMBL and GtoPdb across multiple targets and species. Click on a plot to see the median, interquartile range, low and high data points. A value of zero indicates that no data are available. A separate chart is created for each target, and where possible the algorithm tries to merge ChEMBL and GtoPdb targets by matching them on name and UniProt accession, for each available species. However, please note that inconsistency in naming of targets may lead to data for the same target being reported across multiple charts.

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View interactive charts of activity data across species
2D Structure
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2D Structure

An image of the ligand's 2D structure. For small molecules with SMILES these are drawn using the NCI/CADD Chemical Identifier Resolver. Click on the image to access the chemical structure search tool with the ligand pre-loaded in the structure editor. For other types of ligands, e.g. longer nucleotides and peptides, a manually drawn representation of the molecule may be provided.

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Physico-chemical Properties
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Physico-chemical Properties

Calculated molecular properties are available for small molecules and natural products (not peptides). Properties were generated using the CDK toolkit. All properties were selected to enable the prediction of the Lipinski Rule-of-Five profile or ‘druglikeness’ for each ligand. For more info on each category see the help pages.

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Hydrogen bond acceptors 4
Hydrogen bond donors 3
Rotatable bonds 2
Topological polar surface area 83.8
Molecular weight 244.13
XLogP 0.45
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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SMILES / InChI / InChIKey

SMILES (Simplified Molecular Input Line Entry Specification) A specification for unambiguously describing the structure of chemical molecules using short ASCII strings. Canonical SMILES specify a unique representation of the 2D structure without chiral or isotopic specifications. Isomeric SMILES include chiral specification and isotopes.

Standard InChI (IUPAC International Chemical Identifier) and InChIKey InChI is a non-proprietary, standard, textual identifier for chemical substances designed to facilitate linking of information and database searching. An InChIKey is a simplified version of a full InChI, designed for easier web searching.

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Canonical SMILES NC(=O)c1cccc2c1nc([nH]2)C1(C)CCCN1
Isomeric SMILES NC(=O)c1cccc2c1nc([nH]2)[C@@]1(C)CCCN1
InChI InChI=1S/C13H16N4O/c1-13(6-3-7-15-13)12-16-9-5-2-4-8(11(14)18)10(9)17-12/h2,4-5,15H,3,6-7H2,1H3,(H2,14,18)(H,16,17)/t13-/m1/s1
InChI Key JNAHVYVRKWKWKQ-CYBMUJFWSA-N
No information available.
Summary of Clinical Use Click here for help
Veliparib has reached Phase 3 clinical trial in cancers including triple negative breast cancer (TNBC), ovarian cancer, glioblastoma and squamous and non-squamous non-small cell lung cancer. Click here to link to ClinicalTrials.gov's list of registered Phase 3 veliparib trials.

Veliparib is one of the drugs being assessed in a new type of clinical trial, called adaptive trials being performed as part of the public/private partnership I-SPY trials which aim to streamline drug testing by matching experimental regimens with responding cancer subtypes, so that the most useful drugs are used in those patients most likely to respond to them. The I-SPY trials are 'adaptive' in the sense that early data from current patients is used to guide treatment regimes for the next patients entering the trial. It is hoped that this more thoughtful and flexible trial framework will expedite identification of drugs and drug combinations with the most positive outcome in those patients in most need. Positive results from an I-SPY 2 (Phase 2) trial of veliparib-carboplatin in breast cancer have been reported [2].
Mechanism Of Action and Pharmacodynamic Effects Click here for help
PARP inhibitors prevent repair of DNA damage and ultimately cause cell death, especially in tumour cells with mutations in other DNA repair proteins such as BRCA1, BRCA2 or PALB2 [1].