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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1476605
CHEMBL1476605
Compound Name CLOFOCTOL
ChEMBL Synonyms CLOFOCTOL
Max Phase 0
Trade Names
Molecular Formula C21H26Cl2O

Additional synonyms for CHEMBL1476605 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)(C)CC(C)(C)c1ccc(O)c(Cc2ccc(Cl)cc2Cl)c1
Standard InChI InChI=1S/C21H26Cl2O/c1-20(2,3)13-21(4,5)16-7-9-19(24)15(11-1 ...
Download InChI
Standard InChI Key HQVZOORKDNCGCK-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL1476605

Molecule Features

CHEMBL1476605 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov CLOFOCTOL
The Cochrane Collaboration CLOFOCTOL

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 CHEMBL1476605. 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
CHEMBL1985 Glucagon receptor Homo sapiens 0.985
CHEMBL5815 C-C chemokine receptor type 9 Homo sapiens 0.965
CHEMBL4150 Enoyl-acyl-carrier protein reductase Plasmodium falciparum 0.906
CHEMBL218 Cannabinoid CB1 receptor Homo sapiens 0.669
CHEMBL3687 Arachidonate 12-lipoxygenase Homo sapiens 0.437

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1985 Glucagon receptor Homo sapiens 0.995
CHEMBL3720 ATP-citrate synthase Homo sapiens 0.991
CHEMBL5815 C-C chemokine receptor type 9 Homo sapiens 0.957
CHEMBL4150 Enoyl-acyl-carrier protein reductase Plasmodium falciparum 0.943
CHEMBL218 Cannabinoid CB1 receptor Homo sapiens 0.850
CHEMBL3687 Arachidonate 12-lipoxygenase Homo sapiens 0.484
CHEMBL1741176 X-box-binding protein 1 Homo sapiens 0.370
CHEMBL253 Cannabinoid CB2 receptor Homo sapiens 0.340
CHEMBL4644 Melanocortin receptor 3 Homo sapiens 0.219

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
365.3 364.1361 7 4 20.23 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
1 1 1 1 1 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.1 - 8.25 8.25 2 24 0.62

Structural Alerts

There are no structural alerts for CHEMBL1476605

Compound Cross References

ATC J - ANTIINFECTIVES FOR SYSTEMIC USE
J01 - ANTIBACTERIALS FOR SYSTEMIC USE
J01X - OTHER ANTIBACTERIALS
J01XX - Other antibacterials
J01XX03 - clofoctol

ChemSpider ChemSpider:HQVZOORKDNCGCK-UHFFFAOYSA-N
PubChem SID: 144204942 SID: 170466615 SID: 26748728 SID: 93576782

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1476605



ACToR 37693-01-9
ChEBI 108581
DrugCentral 3109
eMolecules 535879
EPA CompTox Dashboard DTXSID5045889
FDA SRS 704083NI0R
IBM Patent System AC19F021966E195DCBA238C9DB619D1F
LINCS LSM-19955
Mcule MCULE-3939000404
MolPort MolPort-003-940-676
Nikkaji J19.423I
PubChem 2799
PubChem: Thomson Pharma 16831869
SureChEMBL SCHEMBL147809
ZINC ZINC000002149829

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