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Compound Detail

CHEMBL1322948

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Cc1ccc(SCC(=O)Nc2cc([N+](=O)[O-])ccc2O)cc1

Basic Information

ChEMBL ID CHEMBL1322948
Phase Preclinical
Structure Type MOL
InChI Key YGEAMKXNJBSFEW-UHFFFAOYSA-N
6
Targets
7
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

318.4
MW (Da)
3.34
ALogP
5
HBA
2
HBD
92.5
PSA (Ų)
0.38
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H14N2O4S
MW 318.35
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.96

Activity Summary

IC50 5 meas. best 5.63
EC50 2 meas. best 7.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
EC50 7.34 7.34 46.0 1
Corticotropin-releasing factor receptor 2/Corticotropin-releasing factor-binding protein
CHEMBL3885546
IC50 5.63 5.63 2340.0 1
Caspase-3
CHEMBL2334
IC50 4.75 4.75 17900.0 1
Corticotropin-releasing factor receptor 2/Corticotropin-releasing factor-binding protein
CHEMBL3885546
EC50 4.63 4.63 23400.0 1
Sentrin-specific protease 6
CHEMBL1741215
IC50 4.59 4.59 25600.0 1
Sentrin-specific protease 7
CHEMBL1741213
IC50 4.53 4.53 29300.0 1
Sentrin-specific protease 8
CHEMBL1741207
IC50 4.5 4.5 31300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Data from ChEMBL 36 via Core Engine