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Compound Detail

CHEMBL1863958

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CC(=O)Nc1cc(-c2ccc(C(=O)NC3CC3)cc2)cn2c(-c3cccc(C(C)=O)c3)cnc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1863958
Phase Preclinical
Structure Type MOL
InChI Key YZIJEAZJZHJZEP-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

452.5
MW (Da)
4.72
ALogP
5
HBA
2
HBD
92.6
PSA (Ų)
0.41
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H24N4O3
MW 452.51
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.19

Activity Summary

IC50 4 meas. best 5.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.01 4.8467 9830.0 3
H9c2
CHEMBL614576
 IC50 4.79 4.79 16287.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 9830.0 nM 5.01 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -
Unchecked IC50 = 12700.0 nM 4.9 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -
H9c2 IC50 = 16287.0 nM 4.79 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -
Unchecked IC50 = 23300.0 nM 4.63 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -

Data from ChEMBL 36 via Core Engine