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Compound Detail

CHEMBL386719

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

Basic Information

ChEMBL ID CHEMBL386719
Phase Preclinical
Structure Type MOL
InChI Key UADZURREYBYPFN-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

304.4
MW (Da)
2.03
ALogP
4
HBA
1
HBD
72.6
PSA (Ų)
0.88
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H16N2O3S
MW 304.37
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -1.17

Activity Summary

IC50 2 meas. best 5.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MKN-45
CHEMBL614354
 IC50 5.92 5.92 1200.0 1
KB
CHEMBL398
 IC50 5.55 5.55 2800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MKN-45 IC50 = 1200.0 nM 5.92 Cytotoxicity against human MKN45 cell line by methylene blue dye assay 17154496
KB IC50 = 2800.0 nM 5.55 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