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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1614701
CHEMBL1614701
Compound Name SELUMETINIB
ChEMBL Synonyms ARRY-886 | SELUMETINIB SULFATE | SELUMETINIB | AZD6244 HYDROGEN SULFATE | AZD6244 HYD-SULFATE | ARRY-142886 | AZD-6244 | AZD6244
Max Phase 3
Trade Names
Molecular Formula C17H15BrClFN4O3

Additional synonyms for CHEMBL1614701 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(cc12)C(=O)NOCCO
Standard InChI InChI=1S/C17H15BrClFN4O3/c1-24-8-21-16-13(24)7-10(17(26)23-2 ...
Download InChI
Standard InChI Key CYOHGALHFOKKQC-UHFFFAOYSA-N

Sources

  • Clinical Candidates
  • PubChem BioAssays
  • Sanger Institute Genomics of Drug Sensitivity in Cancer
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL1614701

Molecule Features

CHEMBL1614701 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

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 PubMed PubMed
Dual specificity mitogen-activated protein kinase kinase 2 inhibitor Dual specificity mitogen-activated protein kinase kinase 2 PubMed PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
AdenocarcinomaD000230EFO:0000228adenocarcinoma2ClinicalTrials
Colorectal NeoplasmsD015179EFO:0004142colorectal neoplasm2ClinicalTrials
Colorectal NeoplasmsD015179EFO:1001951colorectal carcinoma2ClinicalTrials
Leukemia, Myelogenous, Chronic, BCR-ABL PositiveD015464EFO:0000339chronic myelogenous leukemia1ClinicalTrials
MelanomaD008545EFO:0000389cutaneous melanoma2ClinicalTrials
Thyroid NeoplasmsD013964EFO:0000641papillary thyroid carcinoma3ClinicalTrials
Thyroid NeoplasmsD013964EFO:0002892thyroid carcinoma3ClinicalTrials
Triple Negative Breast NeoplasmsD064726EFO:0005537triple-negative breast cancer1ClinicalTrials
Carcinoma, HepatocellularD006528EFO:0000182hepatocellular carcinoma2ClinicalTrials
Gallbladder NeoplasmsD005706EFO:1001956gallbladder carcinoma2ClinicalTrials
Multiple MyelomaD009101EFO:0001378multiple myeloma2ClinicalTrials
Rectal NeoplasmsD012004EFO:1000657rectum cancer1ClinicalTrials
Gallbladder NeoplasmsD005706EFO:0004606gallbladder neoplasm2ClinicalTrials
Carcinoma, Non-Small-Cell LungD002289EFO:0003060non-small cell lung carcinoma3ClinicalTrials
MelanomaD008545EFO:0000756melanoma2ClinicalTrials
Adenocarcinoma, FollicularD018263EFO:0000501follicular thyroid carcinoma2ClinicalTrials
GlioblastomaD005909EFO:0000519glioblastoma multiforme1ClinicalTrials
NeoplasmsD009369EFO:0000616neoplasm2ClinicalTrials
SarcomaD012509EFO:0000691sarcoma2ClinicalTrials
Colonic NeoplasmsD003110EFO:1001950colon carcinoma1ClinicalTrials
Lung NeoplasmsD008175EFO:0001071lung carcinoma2ClinicalTrials
Lymphoma, Large B-Cell, DiffuseD016403EFO:0000403diffuse large B-cell lymphoma2ClinicalTrials
Pancreatic NeoplasmsD010190EFO:0002618pancreatic carcinoma2ClinicalTrials
ClinicalTrials
Breast NeoplasmsD001943EFO:0000305breast carcinoma2ClinicalTrials
CholangiocarcinomaD018281EFO:0005221cholangiocarcinoma1ClinicalTrials
Biliary Tract NeoplasmsD001661EFO:0003891biliary tract neoplasm1ClinicalTrials
Carcinoma, Squamous CellD002294EFO:0000707squamous cell carcinoma2ClinicalTrials
Carcinoma, Squamous CellD002294EFO:0000708squamous cell lung carcinoma2ClinicalTrials
NeoplasmsD009369EFO:0000311cancer2ClinicalTrials
Sarcoma, KaposiD012514EFO:0000558Kaposi's sarcoma1ClinicalTrials
Stomach NeoplasmsD013274EFO:0000503gastric adenocarcinoma2ClinicalTrials

Clinical Data

ClinicalTrials.gov SELUMETINIB
The Cochrane Collaboration SELUMETINIB

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 CHEMBL1614701. 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
CHEMBL2964 Dual specificity mitogen-activated protein kinase kinase 2 Homo sapiens 1.000

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
457.7 456 3.53 6 88.41 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 3 0 7 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 2.92 2.59 2.59 3 27 0.39

Structural Alerts

There are 8 structural alerts for CHEMBL1614701. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:CYOHGALHFOKKQC-UHFFFAOYSA-N
PubChem SID: 144206913 SID: 170466898 SID: 174006431

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1614701



ACToR 865610-79-3 606143-52-6
BindingDB 50355497
Brenda 155505
ChEBI 90227
ChemicalBook CB81871940
DrugBank DB11689
eMolecules 31507604
EPA CompTox Dashboard DTXSID3048944
FDA SRS 6UH91I579U
Guide to Pharmacology 5665
IBM Patent System 4FEFD388A00AF9FDE0A8FB0686B7D8F4
LINCS LSM-1056
Mcule MCULE-8405743860
Nikkaji J2.516.155F
PDBe 3EW
PharmGKB PA166129529
PubChem 10127622
PubChem: Thomson Pharma 15117183
Selleck AZD6244
SureChEMBL SCHEMBL155456
ZINC ZINC000031773258

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