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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1921976
CHEMBL1921976
Compound Name ORTERONEL
ChEMBL Synonyms ORTERONEL | TAK-700
Max Phase 3
Trade Names
Molecular Formula C18H17N3O2

Additional synonyms for CHEMBL1921976 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CNC(=O)c1ccc2cc(ccc2c1)[C@@]3(O)CCn4cncc34
Standard InChI InChI=1S/C18H17N3O2/c1-19-17(22)14-3-2-13-9-15(5-4-12(13)8-1 ...
Download InChI
Standard InChI Key OZPFIJIOIVJZMN-SFHVURJKSA-N

Sources

  • Clinical Candidates
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL1921976

Molecule Features

CHEMBL1921976 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

Mechanism of Action

Mechanism of Action ChEMBL Target References
Cytochrome P450 17A1 inhibitor Cytochrome P450 17A1 PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
BREAST NEOPLASMSD001943EFO:0000305BREAST CARCINOMA2ClinicalTrials
NEOPLASMSD009369EFO:0000616NEOPLASM2ClinicalTrials
PROSTATIC NEOPLASMSD011471EFO:0001663PROSTATE CARCINOMA3ClinicalTrials
PROSTATIC NEOPLASMSD011471EFO:0000673PROSTATE ADENOCARCINOMA3ClinicalTrials

Clinical Data

ClinicalTrials.gov ORTERONEL
The Cochrane Collaboration ORTERONEL

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 CHEMBL1921976. 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
CHEMBL4430 Cytochrome P450 17A1 Rattus norvegicus 1.000
CHEMBL3522 Cytochrome P450 17A1 Homo sapiens 1.000

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4430 Cytochrome P450 17A1 Rattus norvegicus 1.000
CHEMBL3522 Cytochrome P450 17A1 Homo sapiens 1.000

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
307.4 307.1321 1.08 2 67.15 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.46 6.64 .39 .33 3 23 0.74

Structural Alerts

There are no structural alerts for CHEMBL1921976

Compound Cross References

ChemSpider ChemSpider:OZPFIJIOIVJZMN-SFHVURJKSA-N
Wikipedia Orteronel

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1921976



BindingDB 50358201
DrugBank DB12066
FDA SRS UE5K2FNS92
MolPort MolPort-028-720-386
Nikkaji J2.839.701A
PDBe 7D6
PubChem 9796590
PubChem: Thomson Pharma 15395432 14752017
SureChEMBL SCHEMBL6126076
ZINC ZINC000003943521

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