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Compound Detail

CHEMBL1380024

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COc1ccc(CNn2c(-c3cccs3)nc3ccccc3c2=O)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1380024
Phase Preclinical
Structure Type MOL
InChI Key ZPUVWHXKMAIJOS-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

393.5
MW (Da)
3.89
ALogP
7
HBA
1
HBD
65.4
PSA (Ų)
0.54
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H19N3O3S
MW 393.47
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.18

Activity Summary

IC50 4 meas. best 5.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.14 4.9867 7180.0 3
H9c2
CHEMBL614576
 IC50 5.05 5.05 8916.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 7180.0 nM 5.14 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -
H9c2 IC50 = 8916.0 nM 5.05 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -
Unchecked IC50 = 11796.0 nM 4.93 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -
Unchecked IC50 = 12900.0 nM 4.89 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -

Data from ChEMBL 36 via Core Engine