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Compound Detail

CHEMBL1731605

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O=C(COC(=O)c1cc(-c2ccco2)nc2ccccc12)NCc1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1731605
Phase Preclinical
Structure Type MOL
InChI Key JADGLVYNRHIESM-UHFFFAOYSA-N
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

420.9
MW (Da)
4.62
ALogP
5
HBA
1
HBD
81.4
PSA (Ų)
0.46
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 C23H17ClN2O4
MW 420.85
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.72

Activity Summary

IC50 7 meas. best 5.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SUMO E1/E2
CHEMBL3137290
 IC50 5.55 5.45 2840.0 2
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1
CHEMBL2097170
 IC50 5.11 5.0333 7730.0 3
Unchecked
CHEMBL612545
 IC50 4.13 4.13 73400.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SUMO E1/E2 IC50 = 2840.0 nM 5.55 PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose res... -
SUMO E1/E2 IC50 = 4460.0 nM 5.35 PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose res... -
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1 IC50 = 7730.0 nM 5.11 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 = 9820.0 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 = 10400.0 nM 4.98 PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of Mint-PDZ and N-ty... -
Unchecked IC50 = 74400.0 nM 4.13 PUBCHEM_BIOASSAY: SAR analysis of Ubc13-Ubiquitination selectivity in a TR-FRET ... -
Unchecked IC50 = 73400.0 nM 4.13 PUBCHEM_BIOASSAY: SAR analysis of Ubc13-Ubiquitination selectivity in a TR-FRET ... -

Data from ChEMBL 36 via Core Engine