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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL75232
CHEMBL75232
Compound Name
ChEMBL Synonyms CGP-79787D
Max Phase 0
Trade Names
Molecular Formula C20H15ClN4.C4H6O4

Additional synonyms for CHEMBL75232 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)CCC(=O)O.Clc1ccc(Nc2nnc(Cc3ccncc3)c4ccccc24)cc1
Standard InChI InChI=1S/C20H15ClN4.C4H6O4/c21-15-5-7-16(8-6-15)23-20-18-4-2 ...
Download InChI
Standard InChI Key LLDWLPRYLVPDTG-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL75232

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 CHEMBL75232. 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
CHEMBL1868 Vascular endothelial growth factor receptor 1 Homo sapiens 1.000
CHEMBL6080 Smoothened homolog Mus musculus 1.000
CHEMBL3629 Casein kinase II alpha Homo sapiens 0.998
CHEMBL3356 Cytochrome P450 1A2 Homo sapiens 0.988
CHEMBL262 Glycogen synthase kinase-3 beta Homo sapiens 0.935
CHEMBL279 Vascular endothelial growth factor receptor 2 Homo sapiens 0.869
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.781
CHEMBL3397 Cytochrome P450 2C9 Homo sapiens 0.775
CHEMBL2292 Dual-specificity tyrosine-phosphorylation regulated kinase 1A Homo sapiens 0.728
CHEMBL340 Cytochrome P450 3A4 Homo sapiens 0.708
CHEMBL4203 Dual specificity protein kinase CLK4 Homo sapiens 0.624
CHEMBL4409 Phosphodiesterase 10A Homo sapiens 0.388



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1868 Vascular endothelial growth factor receptor 1 Homo sapiens 1.000
CHEMBL6080 Smoothened homolog Mus musculus 1.000
CHEMBL3629 Casein kinase II alpha Homo sapiens 0.998
CHEMBL2292 Dual-specificity tyrosine-phosphorylation regulated kinase 1A Homo sapiens 0.979
CHEMBL279 Vascular endothelial growth factor receptor 2 Homo sapiens 0.956
CHEMBL262 Glycogen synthase kinase-3 beta Homo sapiens 0.927
CHEMBL3356 Cytochrome P450 1A2 Homo sapiens 0.804
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.444
CHEMBL2850 Glycogen synthase kinase-3 alpha Homo sapiens 0.436
CHEMBL301 Cyclin-dependent kinase 2 Homo sapiens 0.404
CHEMBL6166 Mitogen-activated protein kinase kinase kinase kinase 4 Homo sapiens 0.279
CHEMBL4203 Dual specificity protein kinase CLK4 Homo sapiens 0.269
CHEMBL4409 Phosphodiesterase 10A Homo sapiens 0.260
CHEMBL3397 Cytochrome P450 2C9 Homo sapiens 0.245
CHEMBL1293277 Niemann-Pick C1 protein Homo sapiens 0.206

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
346.8 346.0985 4.71 4 50.7 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 5.46 3.15 3.14 4 25 0.58

Structural Alerts

There are no structural alerts for CHEMBL75232

Compound Cross References

ChemSpider ChemSpider:LLDWLPRYLVPDTG-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL75232



ACToR 212142-18-2
ChEBI 90623
eMolecules 10510651
EPA CompTox Dashboard DTXSID60175445
FDA SRS V5FUB77031
Mcule MCULE-1855542614
MolPort MolPort-005-940-840
PubChem 151193 23159469
PubChem: Drugs of the Future 12015266
PubChem: Thomson Pharma 14858349
SureChEMBL SCHEMBL675786

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