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Compound Detail

CHEMBL1462691

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Clc1ccc2nc(-c3ccc(Br)s3)cn2c1

Basic Information

ChEMBL ID CHEMBL1462691
Phase Preclinical
Structure Type MOL
InChI Key CFGPYJKNIUPURR-UHFFFAOYSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

313.6
MW (Da)
4.48
ALogP
3
HBA
0
HBD
17.3
PSA (Ų)
0.65
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H6BrClN2S
MW 313.61
Aromatic Rings 3
Heavy Atoms 16
NP-Likeness -2.73

Activity Summary

IC50 8 meas. best 5.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sentrin-specific protease 7
CHEMBL1741213
IC50 5.1 5.1 7910.0 1
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase
CHEMBL1741212
IC50 5.05 5.05 8890.0 1
Caspase-3
CHEMBL2334
IC50 4.95 4.95 11200.0 1
Sentrin-specific protease 6
CHEMBL1741215
IC50 4.91 4.91 12300.0 1
Heat shock protein hsp-16.2
CHEMBL2146313
IC50 4.8 4.8 15900.0 1
Sentrin-specific protease 8
CHEMBL1741207
IC50 4.78 4.78 16500.0 1
Protein skinhead-1
CHEMBL2146298
IC50 4.67 4.455 21600.0 2

Activity Data Samples

Top measurements by pChEMBL value

Data from ChEMBL 36 via Core Engine