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Compound Detail

CHEMBL4472122

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COc1ccc(C(=O)NO)cc1OCc1noc(-c2cccc(Cl)c2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4472122
Phase Preclinical
Structure Type MOL
InChI Key VGMMCWHMDQYMOS-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

375.8
MW (Da)
3.10
ALogP
7
HBA
2
HBD
106.7
PSA (Ų)
0.50
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H14ClN3O5
MW 375.77
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.62

Activity Summary

IC50 1 meas. best 5.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sphingomyelin phosphodiesterase
CHEMBL2760
 IC50 5.04 5.04 9220.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sphingomyelin phosphodiesterase IC50 = 9220.0 nM 5.04 Inhibition of human Huh7 cell derived acid sphingomyelinase using NBD-sphingomye... 31944697

Literature References

PubMed DOI Target Context # Activities
31944697 10.1021/acs.jmedchem.9b00739 Sphingomyelin phosphodiesterase 1
31944697 10.1021/acs.jmedchem.9b00739 Sphingomyelin phosphodiesterase 2 1

Data from ChEMBL 36 via Core Engine