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Compound Detail

CHEMBL1991440

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COc1cc(/C=N/NC(=O)c2ccccc2O)ccc1OCC(=O)Nc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1991440
Phase Preclinical
Structure Type MOL
InChI Key IATCOYWEZCHKTF-ZVHZXABRSA-N
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

419.4
MW (Da)
3.18
ALogP
6
HBA
3
HBD
109.2
PSA (Ų)
0.38
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H21N3O5
MW 419.44
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.44

Activity Summary

IC50 7 meas. best 5.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 11
CHEMBL3864
 IC50 5.9 5.9 1250.0 1
Dual specificity protein phosphatase 3
CHEMBL2635
 IC50 5.39 5.39 4100.0 1
Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1
CHEMBL1795098
 IC50 5.26 5.26 5460.0 1
SUMO-activating enzyme
CHEMBL2095174
 IC50 5.06 4.925 8710.0 2
Eukaryotic translation initiation factor 4H
CHEMBL1293274
 IC50 4.81 4.81 15425.0 1
Tyrosine-protein phosphatase non-receptor type 5
CHEMBL2007628
 IC50 4.58 4.58 26200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 1250.0 nM 5.9 PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of Striatal-Enriched P... -
Dual specificity protein phosphatase 3 IC50 = 4100.0 nM 5.39 PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of STriatal-Enriched P... -
Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 IC50 = 5460.0 nM 5.26 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase ... -
SUMO-activating enzyme IC50 = 8710.0 nM 5.06 PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylatio... -
Eukaryotic translation initiation factor 4H IC50 = 15425.0 nM 4.81 PUBCHEM_BIOASSAY: uHTS fluorescence polarization assay for the identification of... -
SUMO-activating enzyme IC50 = 16370.0 nM 4.79 PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of... -
Tyrosine-protein phosphatase non-receptor type 5 IC50 = 26200.0 nM 4.58 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS small molecule inhibitors o... -

Data from ChEMBL 36 via Core Engine