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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL251680
CHEMBL251680
Compound Name COUMAPHOS
ChEMBL Synonyms COUMAPHOS | BAYMIX | BAYER 21199 | COUMAFOS | MELDANE
Max Phase 0
Trade Names
Molecular Formula C14H16ClO5PS

Additional synonyms for CHEMBL251680 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCOP(=S)(OCC)Oc1ccc2C(=C(Cl)C(=O)Oc2c1)C
Standard InChI InChI=1S/C14H16ClO5PS/c1-4-17-21(22,18-5-2)20-10-6-7-11-9(3) ...
Download InChI
Standard InChI Key BXNANOICGRISHX-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL251680

Molecule Features

CHEMBL251680 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

Clinical Data

ClinicalTrials.gov COUMAPHOS
The Cochrane Collaboration COUMAPHOS

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 CHEMBL251680. 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
CHEMBL2993 Monoamine oxidase B Rattus norvegicus 1.000
CHEMBL2756 Monoamine oxidase B Bos taurus 1.000
CHEMBL3358 Monoamine oxidase A Rattus norvegicus 0.997
CHEMBL4234 Estradiol 17-beta-dehydrogenase 3 Homo sapiens 0.960
CHEMBL3201 Aryl hydrocarbon receptor Homo sapiens 0.526
CHEMBL1947 Thyroid hormone receptor beta-1 Homo sapiens 0.368
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.344



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2993 Monoamine oxidase B Rattus norvegicus 1.000
CHEMBL3358 Monoamine oxidase A Rattus norvegicus 0.999
CHEMBL2756 Monoamine oxidase B Bos taurus 0.991
CHEMBL2885 Carbonic anhydrase III Homo sapiens 0.899
CHEMBL4234 Estradiol 17-beta-dehydrogenase 3 Homo sapiens 0.891
CHEMBL1287620 Fructose-bisphosphate aldolase Mycobacterium tuberculosis 0.851
CHEMBL1293255 15-hydroxyprostaglandin dehydrogenase [NAD+] Homo sapiens 0.605
CHEMBL1947 Thyroid hormone receptor beta-1 Homo sapiens 0.259

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
362.8 362.0145 3.89 6 95.89 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 0 0 5 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 5.11 5.11 1 22 0.43

Structural Alerts

There are 12 structural alerts for CHEMBL251680. To view alerts please click here.

Compound Cross References

IRAC A - NERVE ACTION
A1 - ACETYLCHOLINESTERASE (ACHE) INHIBITORS
A11B - ORGANOPHOSPHATES
A11B11 - COUMAPHOS
ChemSpider ChemSpider:BXNANOICGRISHX-UHFFFAOYSA-N
PubChem SID: 144204842 SID: 144209039 SID: 144211086 SID: 170466302 SID: 26747703 SID: 50107237 SID: 89854493
Wikipedia Coumaphos

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL251680



ACToR 56-72-4
BindingDB 50366033
Brenda 12481
ChEBI 3903
eMolecules 27518238 509670
EPA CompTox Dashboard DTXSID2020347
FDA SRS L08SZ5Z5JC
IBM Patent System 1463C4047BEE46637D95B65D64205C36
KEGG Ligand C11025
LINCS LSM-19025
Mcule MCULE-8986409592
MolPort MolPort-003-665-431
Nikkaji J4.573J
PubChem 2871
PubChem: Thomson Pharma 14953694
SureChEMBL SCHEMBL120173
ZINC ZINC000000608284

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