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Compound Detail

CHEMBL1486729

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CC(=O)Oc1ccc(N2C(=O)C3C(C2=O)C2(C)C=CC3(C)O2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1486729
Phase Preclinical
Structure Type MOL
InChI Key LXXKBDFANWWGAO-UHFFFAOYSA-N
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

327.3
MW (Da)
1.83
ALogP
5
HBA
0
HBD
72.9
PSA (Ų)
0.36
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H17NO5
MW 327.34
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness 0.13

Activity Summary

IC50 5 meas. best 5.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1
CHEMBL2097170
 IC50 5.71 5.3275 1930.0 4
Unchecked
CHEMBL612545
 IC50 5.54 5.54 2861.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1 IC50 = 1930.0 nM 5.71 PUBCHEM_BIOASSAY: uHTS Homogeneous Terbium Time-Resolved Fluorescence Resonance ... -
Unchecked IC50 = 2861.0 nM 5.54 PUBCHEM_BIOASSAY: SAR selectivity analysis of spectral interference of small mol... -
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1 IC50 = 5050.0 nM 5.3 PUBCHEM_BIOASSAY: Homogeneous Time-Resolved Fluorescence Resonance Energy Transf... -
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1 IC50 = 6390.0 nM 5.19 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 = 7820.0 nM 5.11 PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of Mint-PDZ and N-ty... -

Data from ChEMBL 36 via Core Engine