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Compound Detail

CHEMBL1464539

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O=C(Nc1ccccc1N1CCOCC1)c1cc(-c2ccco2)nc2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1464539
Phase Preclinical
Structure Type MOL
InChI Key XRZCOTUFNZMUBY-UHFFFAOYSA-N
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

399.4
MW (Da)
4.58
ALogP
5
HBA
1
HBD
67.6
PSA (Ų)
0.54
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H21N3O3
MW 399.45
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.92

Activity Summary

IC50 6 meas. best 5.98

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor beta
CHEMBL242
 IC50 5.98 5.7 1042.9 2
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1
CHEMBL2097170
 IC50 5.01 4.71 9810.0 2
SUMO E1/E2
CHEMBL3137290
 IC50 4.32 4.32 48200.0 1
Nuclear receptor subfamily 4immunitygroup A member 1
CHEMBL1293229
 IC50 4.02 4.02 95058.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor beta IC50 = 1042.93 nM 5.98 PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors ELISA Se... -
Estrogen receptor beta IC50 = 3780.18 nM 5.42 PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors Dose Res... -
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1 IC50 = 9810.0 nM 5.01 PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of Mint-PDZ and N-ty... -
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1 IC50 = 39300.0 nM 4.41 PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of Mint-PDZ and N-ty... -
SUMO E1/E2 IC50 = 48200.0 nM 4.32 PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose res... -
Nuclear receptor subfamily 4immunitygroup A member 1 IC50 = 95058.0 nM 4.02 PUBCHEM_BIOASSAY: High Throughput Fluorescence Polarization Screen for Bcl-B Phe... -

Data from ChEMBL 36 via Core Engine