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Compound Detail

CHEMBL5411815

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Cc1cc(C)cc(CS(=O)(=O)c2ccc(NC(=O)Nc3cccc(Cl)c3)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5411815
Phase Preclinical
Structure Type MOL
InChI Key SFGHPWGXUJGSIN-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

428.9
MW (Da)
5.57
ALogP
3
HBA
2
HBD
75.3
PSA (Ų)
0.56
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H21ClN2O3S
MW 428.94
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.77

Activity Summary

IC50 1 meas. best 8.04
Ki 1 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.04 8.04 9.1 1
Unchecked
CHEMBL612545
 Ki 7.89 7.89 12.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 9.05 nM 8.04 Inhibition of alpha-glucosidase (unknown origin) using pNPG as substrate by spec... 36680985
Unchecked Ki = 12.8 nM 7.89 Inhibition of alpha-glucosidase (unknown origin) using pNPG as substrate assesse... 36680985

Literature References

PubMed DOI Target Context # Activities
36680985 10.1016/j.ejmech.2023.115119 Unchecked 2

Data from ChEMBL 36 via Core Engine