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Compound Detail

CHEMBL1543215

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COc1ccc(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1543215
Phase Preclinical
Structure Type MOL
InChI Key ATFDVOJOQZNNMA-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

331.4
MW (Da)
1.72
ALogP
5
HBA
0
HBD
80.8
PSA (Ų)
0.80
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H13NO5S
MW 331.35
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.28

Activity Summary

IC50 3 meas. best 6.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.16 6.13 691.0 2
Jurkat
CHEMBL397
 IC50 5.97 5.97 1080.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 691.0 nM 6.16 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of both... -
Unchecked IC50 = 790.0 nM 6.1 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of bot... -
Jurkat IC50 = 1080.0 nM 5.97 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS of chemical inhibitors of b... -

Data from ChEMBL 36 via Core Engine