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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2146883
CHEMBL2146883
Compound Name COBIMETINIB
ChEMBL Synonyms COBIMETINIB FUMARATE | GDC-0973 | XL-518 | COBIMETINIB | RG-7421 | RG 7420
Max Phase 4 (Approved)
Trade Names
Molecular Formula C21H21F3IN3O2

Additional synonyms for CHEMBL2146883 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC1(CN(C1)C(=O)c2ccc(F)c(F)c2Nc3ccc(I)cc3F)[C@@H]4CCCCN4
Standard InChI InChI=1S/C21H21F3IN3O2/c22-14-6-5-13(19(18(14)24)27-16-7-4-1 ...
Download InChI
Standard InChI Key BSMCAPRUBJMWDF-KRWDZBQOSA-N

Sources

  • British National Formulary
  • Clinical Candidates
  • Orange Book
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL2146883

Molecule Features

CHEMBL2146883 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Y Parenteral:N Topical:N Black Box:N Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Dual specificity mitogen-activated protein kinase kinase 1 inhibitor Dual specificity mitogen-activated protein kinase kinase 1 DailyMed PubMed PubMed
Dual specificity mitogen-activated protein kinase kinase 2 inhibitor Dual specificity mitogen-activated protein kinase kinase 2 DailyMed PubMed PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
MELANOMAD008545EFO:0002617METASTATIC MELANOMA4DailyMed
NEOPLASMSD009369EFO:0000616NEOPLASM4ATC
ClinicalTrials
MELANOMAD008545EFO:0000756MELANOMA1ClinicalTrials

Clinical Data

ClinicalTrials.gov COBIMETINIB
The Cochrane Collaboration COBIMETINIB

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 CHEMBL2146883. 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
CHEMBL3587 Dual specificity mitogen-activated protein kinase kinase 1 Homo sapiens 1.000

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3587 Dual specificity mitogen-activated protein kinase kinase 1 Homo sapiens 1.000

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
531.3 531.0631 3.7 4 64.6 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 3 1 5 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.13 10.2 6.15 3.75 2 30 0.53

Structural Alerts

There are 5 structural alerts for CHEMBL2146883. To view alerts please click here.

Compound Cross References

ATC L - ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
L01 - ANTINEOPLASTIC AGENTS
L01X - OTHER ANTINEOPLASTIC AGENTS
L01XE - Protein kinase inhibitors
L01XE38 - cobimetinib

ChemSpider ChemSpider:BSMCAPRUBJMWDF-KRWDZBQOSA-N
DailyMed cobimetinib fumarate

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2146883



BindingDB 50391802
ChEBI 90851
DrugBank DB05239
DrugCentral 5046
EPA CompTox Dashboard DTXSID60239435
FDA SRS ER29L26N1X
Guide to Pharmacology 7626
IBM Patent System A055C21FDD0243B3C12641316E1C5CD8
Nikkaji J3.423.737I
PDBe EUI
PharmGKB PA166160044
PubChem 16222096
PubChem: Thomson Pharma 24904580
SureChEMBL SCHEMBL189565
ZINC ZINC000060325170

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