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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 Baymix | Meldane | Coumafos | BAYER-21199 | Coumaphos
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

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

Number of clinical trials registered at clinicaltrials.gov
Number of reviews at The Cochrane Collaboration
Number of entries at British National Formulary

Structural Alerts

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

Alternate Forms of Compound in ChEMBL


CHEMBL251680

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
CHEMBL2756 Monoamine oxidase B Bos taurus 1.000
CHEMBL2993 Monoamine oxidase B Rattus norvegicus 1.000
CHEMBL3358 Monoamine oxidase A Rattus norvegicus 1.000
CHEMBL4234 Estradiol 17-beta-dehydrogenase 3 Homo sapiens 0.962
CHEMBL1947 Thyroid hormone receptor beta-1 Homo sapiens 0.467
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.422
CHEMBL3201 Aryl hydrocarbon receptor Homo sapiens 0.273



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2993 Monoamine oxidase B Rattus norvegicus 1.000
CHEMBL3358 Monoamine oxidase A Rattus norvegicus 1.000
CHEMBL2756 Monoamine oxidase B Bos taurus 0.998
CHEMBL2885 Carbonic anhydrase III Homo sapiens 0.906
CHEMBL1287620 Fructose-bisphosphate aldolase Mycobacterium tuberculosis 0.856
CHEMBL4234 Estradiol 17-beta-dehydrogenase 3 Homo sapiens 0.837
CHEMBL1293255 15-hydroxyprostaglandin dehydrogenase [NAD+] Homo sapiens 0.624
CHEMBL1947 Thyroid hormone receptor beta-1 Homo sapiens 0.306
CHEMBL1075322 G-protein coupled receptor 55 Homo sapiens 0.206

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

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
BindinDB 50366033
ChEBI 3903
eMolecules 27518238 509670
FDA SRS L08SZ5Z5JC
IBM Patent System 1463C4047BEE46637D95B65D64205C36
IBM Patents WO2009153285A2 EP2104427A1 EP2258195A2 WO2009039951A2 US5874025 US20090098016 WO2007048545A2 EP1599465A1 WO2010025870A1 EP0522393A1 EP0026040A1 EP0062181A1 EP1303185A2 WO2005095392A1 EP1809300A1 US7435829 US20030191025 US20020151570 WO2007042152A1 WO1999062911A1 WO1997000265A1 WO2000065024A2 US20100144859 US20050143325 EP2266403A2 WO2010145764A1 WO2010078906A2 US20080261811 US20090186932 EP1853607A2 WO2006008159A1 EP2114159A2 US20020156047 EP1966149A1 EP0181525A2 US7743552 WO2010059529A2 US20100056579 WO2008017649A1 EP2250899A2 EP1494991A1 US7470802 US4056631 WO2008152091A2 US20100041710 US5420163 EP0522398B1 EP0533017B1 US4341760 US7435844 EP2176232A1 US7521397 US20090253708 EP1737299B1 WO2005107471A1 WO2004095927A1 US20100063007 EP0591764A1 US20040141922 US20100130357 EP0267150B1 EP2170066A2 US20100016156 EP1694680A1 US20090118346 WO2008092580A2 US20100048700 WO2010126578A1 US20050272785 EP1889028A1 EP1351566A2 US7420062 EP1988775A2 WO2010093764A1 US20050119347 WO2007068377A1 WO2007058639A2 US20070020304 US20030129081 EP2109366A2 EP1221845B1 US20050037922 US20100048497 WO2007081961A2 US5292744 EP0884149A3 US20100125089 EP2207418A2 EP2197280A2 WO2007096058A1 EP2114165A2 WO2005056559A1 EP0379867B1 US20090238811 US20100168172 WO2008144275A1 US6372771 EP2184280A1 WO2009048751A1 EP2174934A1
KEGG Ligand C11025
LINCS LSM-19025
MolPort MolPort-003-665-431
Nikkaji J4.573J
PubChem 2871
PubChem: Thomson Pharma 14953694
SureChEMBL SCHEMBL120173
ZINC ZINC00608284

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