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Compound Detail

CHEMBL1982381

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C/C(=N\NC(=O)c1cc(Cl)ccc1O)c1ccc(Br)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1982381
Phase Preclinical
Structure Type MOL
InChI Key LXQZUQKGQOUOEE-FRKPEAEDSA-N
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

373.7
MW (Da)
4.02
ALogP
4
HBA
2
HBD
61.7
PSA (Ų)
0.63
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 C13H10BrClN2O2S
MW 373.66
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -1.87

Activity Summary

IC50 2 meas. best 5.26
EC50 1 meas. best 5.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HEK293
CHEMBL614818
 EC50 5.71 5.71 1930.0 1
HEK293
CHEMBL614818
 IC50 5.26 5.235 5474.5 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HEK293 EC50 = 1930.0 nM 5.71 PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... -
HEK293 IC50 = 5474.5 nM 5.26 PUBCHEM_BIOASSAY: HTS dose response assay for identification of inhibitors of TN... -
HEK293 IC50 = 6210.0 nM 5.21 PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... -

Data from ChEMBL 36 via Core Engine