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Compound Detail

CHEMBL384491

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COc1ccc(S(=O)(=O)N2CCc3cccc(NC(=O)C(C)(C)C)c32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL384491
Phase Preclinical
Structure Type MOL
InChI Key CPDPCKYIRWPWKH-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

388.5
MW (Da)
3.43
ALogP
4
HBA
1
HBD
75.7
PSA (Ų)
0.87
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H24N2O4S
MW 388.49
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.45

Activity Summary

IC50 2 meas. best 6.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MKN-45
CHEMBL614354
 IC50 6.54 6.54 289.0 1
KB
CHEMBL398
 IC50 6.45 6.45 359.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MKN-45 IC50 = 289.0 nM 6.54 Cytotoxicity against human MKN45 cell line by methylene blue dye assay 17154496
KB IC50 = 359.0 nM 6.45 Cytotoxicity against human KB cell line by methylene blue dye assay 17154496

Literature References

PubMed DOI Target Context # Activities
17154496 10.1021/jm061076u MKN-45 1
17154496 10.1021/jm061076u KB 1

Data from ChEMBL 36 via Core Engine