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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 3
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

Sources

  • AstraZeneca Deposited Data
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL1170047

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

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
BREAST NEOPLASMSD001943EFO:0000305BREAST CARCINOMA2ClinicalTrials
NEOPLASMSD009369EFO:0000616NEOPLASM1ClinicalTrials

Clinical Data

ClinicalTrials.gov INIPARIB
The Cochrane Collaboration INIPARIB

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
CHEMBL4421 HM74 nicotinic acid GPCR Homo sapiens 0.977
CHEMBL5508 Dual specificity tyrosine-phosphorylation-regulated kinase 1A Rattus norvegicus 0.971
CHEMBL261 Carbonic anhydrase I Homo sapiens 0.935
CHEMBL205 Carbonic anhydrase II Homo sapiens 0.896
CHEMBL3594 Carbonic anhydrase IX Homo sapiens 0.737
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.725
CHEMBL4462 NAD-dependent deacetylase sirtuin 2 Homo sapiens 0.705
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.351
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.342
CHEMBL5393 ATP-binding cassette sub-family G member 2 Homo sapiens 0.314
CHEMBL2802 Microbial collagenase Clostridium perfringens (strain 13 / Type A) 0.206



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3880 Heat shock protein HSP 90-alpha Homo sapiens 0.969
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.968
CHEMBL4421 HM74 nicotinic acid GPCR Homo sapiens 0.960
CHEMBL3902 Glutathione S-transferase Pi Homo sapiens 0.960
CHEMBL2372 Catechol O-methyltransferase Rattus norvegicus 0.952
CHEMBL3735 Vascular cell adhesion protein 1 Homo sapiens 0.900
CHEMBL5508 Dual specificity tyrosine-phosphorylation-regulated kinase 1A Rattus norvegicus 0.836
CHEMBL261 Carbonic anhydrase I Homo sapiens 0.704
CHEMBL205 Carbonic anhydrase II Homo sapiens 0.584
CHEMBL3594 Carbonic anhydrase IX Homo sapiens 0.377
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.286
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.241
CHEMBL4361 Induced myeloid leukemia cell differentiation protein Mcl-1 Homo sapiens 0.209
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.202

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 NEUTRAL


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
- - 1.97 1.97 1 13 0.51

Structural Alerts

There are 8 structural alerts for CHEMBL1170047. To view alerts please click here.

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
ChEBI 95067
eMolecules 31531387
EPA CompTox Dashboard DTXSID30166784
FDA SRS 2ZWI7KHK8F
Guide to Pharmacology 8360
IBM Patent System 86826B8A1FAECF5F8978A0EC857F92C7
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 ZINC000033963533

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