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Compound Detail

CHEMBL1306971

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CC(=O)Nc1ccc(-c2csc(NC(=O)Nc3ccccc3)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1306971
Phase Preclinical
Structure Type MOL
InChI Key AVSVJGAGDGCOFI-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

352.4
MW (Da)
4.41
ALogP
4
HBA
3
HBD
83.1
PSA (Ų)
0.65
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H16N4O2S
MW 352.42
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.94

Activity Summary

IC50 4 meas. best 5.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.71 4.8467 1940.0 3
H9c2
CHEMBL614576
 IC50 4.42 4.42 38286.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1940.0 nM 5.71 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -
Unchecked IC50 = 36337.0 nM 4.44 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -
H9c2 IC50 = 38286.0 nM 4.42 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -
Unchecked IC50 = 40600.0 nM 4.39 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -

Data from ChEMBL 36 via Core Engine