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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1173055
CHEMBL1173055
Compound Name RUCAPARIB
ChEMBL Synonyms AG-14699 | PF01367338 | PF-1367338-BW | AG-014699 | AG014699 | CO-338 | RUCAPARIB PHOSPHATE | RUBRACA | AG-14447 | RUCAPARIB CAMSYLATE | RUCAPARIB
Max Phase 4 (Approved)
Trade Names RUBRACA
Molecular Formula C19H18FN3O

Additional synonyms for CHEMBL1173055 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CNCc1ccc(cc1)c2[nH]c3cc(F)cc4C(=O)NCCc2c34
Standard InChI InChI=1S/C19H18FN3O/c1-21-10-11-2-4-12(5-3-11)18-14-6-7-22-1 ...
Download InChI
Standard InChI Key HMABYWSNWIZPAG-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • Clinical Candidates
  • Orange Book
  • PubChem BioAssays
  • Sanger Institute Genomics of Drug Sensitivity in Cancer
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL1173055

Molecule Features

CHEMBL1173055 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Y Parenteral:N Topical:N Black Box:N Availability Type:Prescription-only

Mechanism of Action

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

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
NeoplasmsD009369EFO:0000616neoplasm4ATC
ClinicalTrials
ClinicalTrials
Carcinoma, Pancreatic DuctalD021441EFO:0002517pancreatic ductal adenocarcinoma2ClinicalTrials
Ovarian NeoplasmsD010051EFO:0001075ovarian carcinoma4FDA
Prostatic NeoplasmsD011471EFO:0001663prostate carcinoma3ClinicalTrials
Breast NeoplasmsD001943EFO:0000305breast carcinoma2ClinicalTrials
Pancreatic NeoplasmsD010190EFO:0002618pancreatic carcinoma2ClinicalTrials
Hereditary Breast and Ovarian Cancer SyndromeD061325Orphanet:145Hereditary breast and ovarian cancer syndrome2ClinicalTrials

Clinical Data

ClinicalTrials.gov RUCAPARIB
The Cochrane Collaboration RUCAPARIB

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 CHEMBL1173055. 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
CHEMBL3105 Poly [ADP-ribose] polymerase-1 Homo sapiens 1.000
CHEMBL2793 Casein kinase I alpha Homo sapiens 0.951
CHEMBL4630 Serine/threonine-protein kinase Chk1 Homo sapiens 0.667
CHEMBL5366 Poly [ADP-ribose] polymerase 2 Homo sapiens 0.264
CHEMBL5443 Cell division cycle 7-related protein kinase Homo sapiens 0.206

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3105 Poly [ADP-ribose] polymerase-1 Homo sapiens 1.000
CHEMBL2793 Casein kinase I alpha Homo sapiens 0.998
CHEMBL4630 Serine/threonine-protein kinase Chk1 Homo sapiens 0.906
CHEMBL2543 Casein kinase I gamma 2 Homo sapiens 0.895
CHEMBL5443 Cell division cycle 7-related protein kinase Homo sapiens 0.435
CHEMBL3116 Cyclin-dependent kinase 9 Homo sapiens 0.201

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
323.4 323.1434 2.98 3 56.92 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 3 0 4 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.59 3.8 1.5 3 24 0.69

Structural Alerts

There are no structural alerts for CHEMBL1173055

Compound Cross References

ATC L - ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
L01 - ANTINEOPLASTIC AGENTS
L01X - OTHER ANTINEOPLASTIC AGENTS
L01XX - Other antineoplastic agents
L01XX55 - rucaparib

ChemSpider ChemSpider:HMABYWSNWIZPAG-UHFFFAOYSA-N
DailyMed rucaparib camsylate
PubChem SID: 103905261 SID: 137276017 SID: 174006354

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1173055



BindingDB 50446130
ChEBI 134689 94311
ChemicalBook CB51475507
DrugBank DB12332
DrugCentral 5203
EPA CompTox Dashboard DTXSID10182563
FDA SRS 8237F3U7EH
Guide to Pharmacology 7736
IBM Patent System DFCA8DE2ACEA637361811323795A9624
LINCS LSM-4947
MolPort MolPort-028-744-762
Nikkaji J2.564.160D
PDBe RPB
PharmGKB PA166163418
PubChem 9931954
PubChem: Thomson Pharma 16463842
SureChEMBL SCHEMBL844585
ZINC ZINC000000025958

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