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Compound Detail

CHEMBL1595051

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CCN(CC(=O)Nc1ccc(OC)cc1)C(=O)c1cc(-c2cccs2)nn1-c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1595051
Phase Preclinical
Structure Type MOL
InChI Key JGZFSVSRFLCZPW-UHFFFAOYSA-N
2
Targets
9
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

460.6
MW (Da)
4.71
ALogP
6
HBA
1
HBD
76.5
PSA (Ų)
0.41
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 C25H24N4O3S
MW 460.56
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -2.21

Activity Summary

IC50 9 meas. best 5.69

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.69 4.9363 2060.0 8
H9c2
CHEMBL614576
 IC50 4.44 4.44 36554.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 2060.0 nM 5.69 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -
Unchecked IC50 = 7550.0 nM 5.12 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -
Unchecked IC50 = 8330.0 nM 5.08 PubChem BioAssay. SAR analysis of small molecule modulators of myocardial damage... -
Unchecked IC50 = 9063.0 nM 5.04 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -
Unchecked IC50 = 9600.0 nM 5.02 PubChem BioAssay. SAR analysis of small molecule modulators of myocardial damage... -
Unchecked IC50 = 17600.0 nM 4.75 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -
Unchecked IC50 = 35530.0 nM 4.45 PubChem BioAssay. SAR analysis of small molecule modulators of myocardial damage... -
H9c2 IC50 = 36554.0 nM 4.44 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -
Unchecked IC50 = 45180.0 nM 4.34 PubChem BioAssay. SAR analysis of small molecule modulators of myocardial damage... -

Data from ChEMBL 36 via Core Engine