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Compound Detail

CHEMBL1422847

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O=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)N1CCN(c2ccccc2O)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1422847
Phase Preclinical
Structure Type MOL
InChI Key PZLNJDMRGZJIDY-UHFFFAOYSA-N
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

443.5
MW (Da)
3.27
ALogP
5
HBA
1
HBD
81.2
PSA (Ų)
0.61
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 C26H25N3O4
MW 443.50
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.94

Activity Summary

IC50 6 meas. best 5.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.34 4.944 4540.0 5
H9c2
CHEMBL614576
 IC50 5.0 5.0 9948.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 4540.0 nM 5.34 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -
Unchecked IC50 = 7510.0 nM 5.12 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -
H9c2 IC50 = 9948.0 nM 5.0 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -
Unchecked IC50 = 10282.0 nM 4.99 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -
Unchecked IC50 = 19500.0 nM 4.71 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -
Unchecked IC50 = 27350.0 nM 4.56 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -

Data from ChEMBL 36 via Core Engine