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Compound Detail

CHEMBL1561213

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CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NCCc2ccccn2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1561213
Phase Preclinical
Structure Type MOL
InChI Key RDOWQIIHXLDCSM-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

444.0
MW (Da)
3.53
ALogP
4
HBA
1
HBD
79.4
PSA (Ų)
0.58
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H22ClN3O3S
MW 443.96
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -2.22

Activity Summary

IC50 1 meas. best 5.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Solute carrier family 12 member 2/member 5
CHEMBL3885641
 IC50 5.6 5.6 2500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Solute carrier family 12 member 2/member 5 IC50 = 2500.0 nM 5.6 PUBCHEM_BIOASSAY: Identification of Novel Modulators of Cl- dependent Transport ... -

Data from ChEMBL 36 via Core Engine