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Compound Detail

CHEMBL1363437

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Cc1ccc(C)c(NS(=O)(=O)c2ccc(-c3cnc(C4CC4)o3)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1363437
Phase Preclinical
Structure Type MOL
InChI Key UCGIZBZKXQTHMX-UHFFFAOYSA-N
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

368.5
MW (Da)
4.64
ALogP
4
HBA
1
HBD
72.2
PSA (Ų)
0.71
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 C20H20N2O3S
MW 368.46
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.61

Activity Summary

IC50 3 meas. best 6.38
EC50 2 meas. best 6.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BJ
CHEMBL614358
 EC50 6.82 6.675 150.0 2
Unchecked
CHEMBL612545
 IC50 6.38 5.17 420.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BJ EC50 = 150.0 nM 6.82 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 298.0 nM 6.53 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
Unchecked IC50 = 420.0 nM 6.38 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c... -
Unchecked IC50 = 13800.0 nM 4.86 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of T-ce... -
Unchecked IC50 = 54000.0 nM 4.27 PUBCHEM_BIOASSAY: Dose response cytotoxicity of uHTS chemical inhibitors of T-ce... -

Data from ChEMBL 36 via Core Engine