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Compound Detail

CHEMBL1495112

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CCCCCn1c(=O)c(C(=O)NCc2ccccn2)c(O)c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1495112
Phase Preclinical
Structure Type MOL
InChI Key LERMIPDQTUVJBE-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

365.4
MW (Da)
3.22
ALogP
5
HBA
2
HBD
84.2
PSA (Ų)
0.63
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H23N3O3
MW 365.43
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.26

Activity Summary

IC50 2 meas. best 5.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
H9c2
CHEMBL614576
 IC50 5.23 5.23 5877.0 1
Unchecked
CHEMBL612545
 IC50 5.11 5.11 7770.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
H9c2 IC50 = 5877.0 nM 5.23 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -
Unchecked IC50 = 7770.0 nM 5.11 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -

Data from ChEMBL 36 via Core Engine