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Compound Detail

CHEMBL1459342

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CCOc1ccc2nc(NC(=O)C(CCSC)NS(=O)(=O)c3cccs3)sc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1459342
Phase Preclinical
Structure Type MOL
InChI Key KPBWPXVBDFIAQF-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

471.6
MW (Da)
3.80
ALogP
8
HBA
2
HBD
97.4
PSA (Ų)
0.47
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H21N3O4S4
MW 471.65
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -2.66

Activity Summary

IC50 1 meas. best 5.61

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.61 5.61 2480.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 2480.0 nM 5.61 PUBCHEM_BIOASSAY: A Cell Based HTS Approach for the Discovery of New Inhibitors ... -

Data from ChEMBL 36 via Core Engine