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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1170047
CHEMBL1170047
Compound Name INIPARIB
ChEMBL Synonyms Iniparib
Max Phase 0
Trade Names
Molecular Formula C7H5IN2O3

Additional synonyms for CHEMBL1170047 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NC(=O)c1ccc(I)c(c1)[N+](=O)[O-]
Standard InChI InChI=1S/C7H5IN2O3/c8-5-2-1-4(7(9)11)3-6(5)10(12)13/h1-3H,(H ...
Download InChI
Standard InChI Key MDOJTZQKHMAPBK-UHFFFAOYSA-N

Molecule Features

CHEMBL1170047 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule 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 8 structural alerts for CHEMBL1170047. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL1170047

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 CHEMBL1170047. 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
CHEMBL4908 Trace amine-associated receptor 1 Mus musculus 1.000
CHEMBL5508 Dual specificity tyrosine-phosphorylation-regulated kinase 1A Rattus norvegicus 0.964
CHEMBL205 Carbonic anhydrase II Homo sapiens 0.863
CHEMBL261 Carbonic anhydrase I Homo sapiens 0.795
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.743
CHEMBL4681 Aldo-keto-reductase family 1 member C3 Homo sapiens 0.588
CHEMBL3594 Carbonic anhydrase IX Homo sapiens 0.509
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.391
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.357
CHEMBL3397 Cytochrome P450 2C9 Homo sapiens 0.286
CHEMBL2802 Microbial collagenase Clostridium perfringens (strain 13 / Type A) 0.233
CHEMBL2623 Acyl coenzyme A:cholesterol acyltransferase Oryctolagus cuniculus 0.208



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4908 Trace amine-associated receptor 1 Mus musculus 0.998
CHEMBL2372 Catechol O-methyltransferase Rattus norvegicus 0.976
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.974
CHEMBL3735 Vascular cell adhesion protein 1 Homo sapiens 0.908
CHEMBL3880 Heat shock protein HSP 90-alpha Homo sapiens 0.849
CHEMBL5508 Dual specificity tyrosine-phosphorylation-regulated kinase 1A Rattus norvegicus 0.833
CHEMBL261 Carbonic anhydrase I Homo sapiens 0.602
CHEMBL205 Carbonic anhydrase II Homo sapiens 0.510
CHEMBL4361 Induced myeloid leukemia cell differentiation protein Mcl-1 Homo sapiens 0.319
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.309
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.257
CHEMBL3594 Carbonic anhydrase IX Homo sapiens 0.236
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.219
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.210

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
292 291.9345 1.3 2 88.91 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 5 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 4.29 4.29 1 13 0.51

Compound Cross References

ChemSpider ChemSpider:MDOJTZQKHMAPBK-UHFFFAOYSA-N
PubChem SID: 137275940
Wikipedia Iniparib

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1170047



ACToR 160003-66-7
eMolecules 31531387
FDA SRS 2ZWI7KHK8F
IBM Patent System 86826B8A1FAECF5F8978A0EC857F92C7
IBM Patents US5877185 EP0698019B1 WO1996022791A1 EP0698019A1
LINCS LSM-6317
MolPort MolPort-009-199-028
PDBe 33E
PubChem 9796068
PubChem: Drugs of the Future 99431610
PubChem: Thomson Pharma 14751362
Selleck BSI-201
SureChEMBL SCHEMBL242006
ZINC ZINC33963533

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