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Compound Detail

CHEMBL1700951

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COc1ccc(CCNC(=O)c2cc(-c3ccco3)nc3ccccc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1700951
Phase Preclinical
Structure Type MOL
InChI Key IDGTWRDUXOOGGJ-UHFFFAOYSA-N
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

372.4
MW (Da)
4.48
ALogP
4
HBA
1
HBD
64.4
PSA (Ų)
0.54
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 C23H20N2O3
MW 372.42
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.32

Activity Summary

IC50 6 meas. best 5.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1
CHEMBL1795098
 IC50 5.38 5.38 4216.0 1
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1
CHEMBL2097170
 IC50 4.89 4.825 12800.0 2
Unchecked
CHEMBL612545
 IC50 4.82 4.505 15008.0 2
SUMO E1/E2
CHEMBL3137290
 IC50 4.78 4.78 16500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 IC50 = 4216.0 nM 5.38 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase ... -
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1 IC50 = 12800.0 nM 4.89 PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of Mint-PDZ and N-ty... -
Unchecked IC50 = 15008.0 nM 4.82 PUBCHEM_BIOASSAY: SAR selectivity analysis of spectral interference of small mol... -
SUMO E1/E2 IC50 = 16500.0 nM 4.78 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 = 17300.0 nM 4.76 PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of Mint-PDZ and N-ty... -
Unchecked IC50 = 65000.0 nM 4.19 PUBCHEM_BIOASSAY: SAR analysis of Ubc13-Ubiquitination selectivity in a TR-FRET ... -

Data from ChEMBL 36 via Core Engine