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Compound Detail

CHEMBL1706280

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COc1ccccc1NC(=O)COC(=O)c1cc(-c2ccco2)nc2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1706280
Phase Preclinical
Structure Type MOL
InChI Key HMPHMVSVRAFTGZ-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

402.4
MW (Da)
4.30
ALogP
6
HBA
1
HBD
90.7
PSA (Ų)
0.48
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 C23H18N2O5
MW 402.41
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.65

Activity Summary

IC50 6 meas. best 5.18

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 5.18 4.9167 6660.0 3
SUMO E1/E2
CHEMBL3137290
 IC50 4.8 4.525 16000.0 2
Unchecked
CHEMBL612545
 IC50 4.78 4.78 16700.0 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 = 6660.0 nM 5.18 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 = 12500.0 nM 4.9 PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of Mint-PDZ and N-ty... -
SUMO E1/E2 IC50 = 16000.0 nM 4.8 PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose res... -
Unchecked IC50 = 16700.0 nM 4.78 PUBCHEM_BIOASSAY: SAR analysis of Ubc13-Ubiquitination selectivity in a TR-FRET ... -
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1 IC50 = 21500.0 nM 4.67 PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of Mint-PDZ and N-ty... -
SUMO E1/E2 IC50 = 56700.0 nM 4.25 PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose res... -

Data from ChEMBL 36 via Core Engine