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Compound Detail

CHEMBL4126382

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Cc1ccc(S(=O)(=O)n2ncc3ccccc32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4126382
Phase Preclinical
Structure Type MOL
InChI Key KSFOQDKEAQBKQD-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

272.3
MW (Da)
2.58
ALogP
4
HBA
0
HBD
52.0
PSA (Ų)
0.72
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H12N2O2S
MW 272.33
Aromatic Rings 3
Heavy Atoms 19
NP-Likeness -1.57

Activity Summary

IC50 2 meas. best 4.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vero
CHEMBL391
 IC50 4.04 4.04 91300.0 1
CCRF-CEM
CHEMBL382
 IC50 4.02 4.02 94800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vero IC50 = 91300.0 nM 4.04 Cytotoxicity against African green monkey Vero cells assessed as decrease in cel... 29778528
CCRF-CEM IC50 = 94800.0 nM 4.02 Cytotoxicity against human CEM cells assessed as decrease in cell viability afte... 29778528

Literature References

PubMed DOI Target Context # Activities
29778528 10.1016/j.bmc.2018.05.015 Escherichia coli 8
29778528 10.1016/j.bmc.2018.05.015 Pseudomonas aeruginosa 7
29778528 10.1016/j.bmc.2018.05.015 Bacillus cereus 5
29778528 10.1016/j.bmc.2018.05.015 Staphylococcus aureus 5
29778528 10.1016/j.bmc.2018.05.015 Vero 1
29778528 10.1016/j.bmc.2018.05.015 CCRF-CEM 1
29778528 10.1016/j.bmc.2018.05.015 PBMC 1

Data from ChEMBL 36 via Core Engine