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Compound Detail

CHEMBL1331593

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Cc1cccc(N2CCN(C(=O)c3ccc(CS(=O)(=O)c4ccccc4C)o3)CC2C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1331593
Phase Preclinical
Structure Type MOL
InChI Key DMSVJCZHKPNIAH-UHFFFAOYSA-N
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

452.6
MW (Da)
4.22
ALogP
5
HBA
0
HBD
70.8
PSA (Ų)
0.58
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 C25H28N2O4S
MW 452.58
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.89

Activity Summary

IC50 5 meas. best 6.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
J774.A1
CHEMBL614040
 IC50 6.38 6.38 420.9 1
Unchecked
CHEMBL612545
 IC50 5.63 5.0025 2340.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
J774.A1 IC50 = 420.87 nM 6.38 PUBCHEM_BIOASSAY: Confirmation of image-based Screening Assay for Inhibitors of ... -
Unchecked IC50 = 2340.0 nM 5.63 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c... -
Unchecked IC50 = 9620.0 nM 5.02 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of T-ce... -
Unchecked IC50 = 19500.0 nM 4.71 PUBCHEM_BIOASSAY: Dose response cytotoxicity of uHTS chemical inhibitors of T-ce... -
Unchecked IC50 = 22300.0 nM 4.65 PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of T-cel... -

Data from ChEMBL 36 via Core Engine