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Compound Detail

CHEMBL1453306

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CCOC(=O)c1nc(Nc2ccc(C(C)=O)cc2)c2ccccc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1453306
Phase Preclinical
Structure Type MOL
InChI Key VPGMSXCVKCVDJY-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

335.4
MW (Da)
3.75
ALogP
6
HBA
1
HBD
81.2
PSA (Ų)
0.56
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H17N3O3
MW 335.36
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.20

Activity Summary

IC50 2 meas. best 5.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
H9c2
CHEMBL614576
 IC50 5.07 5.07 8562.0 1
Unchecked
CHEMBL612545
 IC50 4.72 4.72 18885.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
H9c2 IC50 = 8562.0 nM 5.07 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -
Unchecked IC50 = 18885.0 nM 4.72 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -

Data from ChEMBL 36 via Core Engine