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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1236376
CHEMBL1236376
Compound Name COCARBOXYLASE
ChEMBL Synonyms CO-CARBOXYLASE | COCARBOXYLASE
Max Phase 0
Trade Names
Molecular Formula C12H19N4O7P2S+

Additional synonyms for CHEMBL1236376 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1ncc(C[n+]2csc(CCOP(=O)(O)OP(=O)(O)O)c2C)c(N)n1
Standard InChI InChI=1S/C12H18N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)1 ...
Download InChI
Standard InChI Key AYEKOFBPNLCAJY-UHFFFAOYSA-O

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL1236376

Molecule Features

CHEMBL1236376 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov COCARBOXYLASE
The Cochrane Collaboration COCARBOXYLASE

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 CHEMBL1236376. 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
CHEMBL4983 Transketolase Homo sapiens 1.000
CHEMBL4398 Purinergic receptor P2Y2 Homo sapiens 1.000
CHEMBL5720 P2Y purinoceptor 1 Meleagris gallopavo 1.000
CHEMBL3963 Dihydrofolate reductase Plasmodium berghei str. ANKA 0.999
CHEMBL5441 Dihydrofolate reductase Escherichia coli 0.998
CHEMBL3565 Dihydrofolate reductase Neisseria gonorrhoeae 0.996
CHEMBL4714 Pyrimidinergic receptor P2Y6 Homo sapiens 0.949
CHEMBL3975 Fructose-1,6-bisphosphatase Homo sapiens 0.936
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.921
CHEMBL2627 Dihydrofolate reductase type 1 Escherichia coli 0.802
CHEMBL2123 Pyrimidinergic receptor P2Y4 Homo sapiens 0.737
CHEMBL2902 Dihydrofolate reductase Lactobacillus casei 0.281
CHEMBL4769 Geranylgeranyl pyrophosphate synthetase Homo sapiens 0.220



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4983 Transketolase Homo sapiens 1.000
CHEMBL4398 Purinergic receptor P2Y2 Homo sapiens 1.000
CHEMBL2123 Pyrimidinergic receptor P2Y4 Homo sapiens 1.000
CHEMBL5441 Dihydrofolate reductase Escherichia coli 0.999
CHEMBL4714 Pyrimidinergic receptor P2Y6 Homo sapiens 0.998
CHEMBL5720 P2Y purinoceptor 1 Meleagris gallopavo 0.998
CHEMBL3963 Dihydrofolate reductase Plasmodium berghei str. ANKA 0.998
CHEMBL3565 Dihydrofolate reductase Neisseria gonorrhoeae 0.995
CHEMBL1287620 Fructose-bisphosphate aldolase Mycobacterium tuberculosis 0.923
CHEMBL1828 DNA polymerase alpha subunit Homo sapiens 0.760
CHEMBL4391 Fructose-1,6-bisphosphatase Rattus norvegicus 0.757
CHEMBL2627 Dihydrofolate reductase type 1 Escherichia coli 0.699
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.245

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
425.3 425.0444 0.84 8 168.97 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 4 0 11 5 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
1.02 4.77 -5.84 -6.97 2 26 0.35

Structural Alerts

There are 11 structural alerts for CHEMBL1236376. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:AYEKOFBPNLCAJY-UHFFFAOYSA-O
PubChem SID: 29216306

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1236376



ACToR 136-08-3
BindingDB 92962
Brenda 97215 30943 95214 91
ChEBI 9532
eMolecules 2726636
EPA CompTox Dashboard DTXSID2048404
Human Metabolome Database HMDB0001372
IBM Patent System AC42287F990E7727C04E4D887A87B6B3 30F7376A479358CF3AB143419FE5414F 615E90B54B18504E5AD200D8CC359FD8
KEGG Ligand C00068
Metabolights MTBLC9532
Nikkaji J3.392.434H J2.940.147K J232.214E
PDBe TPP
PubChem 1132
PubChem: Thomson Pharma 14856222
SureChEMBL SCHEMBL80028
ZINC ZINC000008215517

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