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Compound Detail

CHEMBL1575293

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COc1cc(/C=C(\C#N)C(=O)Nc2ccccc2F)ccc1OCCN1CCOCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1575293
Phase Preclinical
Structure Type MOL
InChI Key URJOWPJJTXGNOE-NBVRZTHBSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

425.5
MW (Da)
3.09
ALogP
6
HBA
1
HBD
83.8
PSA (Ų)
0.52
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 C23H24FN3O4
MW 425.46
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -1.63

Activity Summary

IC50 4 meas. best 5.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
H9c2
CHEMBL614576
 IC50 5.05 5.05 8883.0 1
Unchecked
CHEMBL612545
 IC50 4.8 4.59 15900.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
H9c2 IC50 = 8883.0 nM 5.05 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -
Unchecked IC50 = 15900.0 nM 4.8 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -
Unchecked IC50 = 25879.0 nM 4.59 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -
Unchecked IC50 = 41200.0 nM 4.38 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -

Data from ChEMBL 36 via Core Engine