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Compound Detail

CHEMBL1731522

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O=C(c1cc(O)nc2ccccc12)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1731522
Phase Preclinical
Structure Type MOL
InChI Key CKADXWAFHBEMDA-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

431.9
MW (Da)
2.74
ALogP
5
HBA
1
HBD
90.8
PSA (Ų)
0.69
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H18ClN3O4S
MW 431.90
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.93

Activity Summary

IC50 4 meas. best 5.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.96 5.1133 1100.0 3
H9c2
CHEMBL614576
 IC50 4.84 4.84 14362.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1100.0 nM 5.96 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -
Unchecked IC50 = 7150.0 nM 5.15 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -
H9c2 IC50 = 14362.0 nM 4.84 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -
Unchecked IC50 = 58300.0 nM 4.23 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -

Data from ChEMBL 36 via Core Engine