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Compound Detail

CHEMBL1718018

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CCOc1cc(/C=C(/C#N)c2cccc(F)c2)cc(Cl)c1OCc1ccc(C(=O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1718018
Phase Preclinical
Structure Type MOL
InChI Key IZWWOHRTZCJVGW-JMIUGGIZSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

451.9
MW (Da)
6.22
ALogP
4
HBA
1
HBD
79.5
PSA (Ų)
0.32
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H19ClFNO4
MW 451.88
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.25

Activity Summary

IC50 6 meas. best 5.65

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 7
CHEMBL2219
 IC50 5.65 5.65 2250.0 1
Tyrosine-protein phosphatase non-receptor type 12
CHEMBL3236
 IC50 5.29 5.29 5080.0 1
Tyrosine-protein phosphatase non-receptor type 22
CHEMBL2889
 IC50 4.66 4.4725 21800.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein phosphatase non-receptor type 7 IC50 = 2250.0 nM 5.65 PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit HePTP - Set 2. (Class o... -
Tyrosine-protein phosphatase non-receptor type 12 IC50 = 5080.0 nM 5.29 PUBCHEM_BIOASSAY: SAR Selectivity Analysis of small molecule inhibitors of PEST ... -
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 21800.0 nM 4.66 PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using OMFP substrate for In Vitro d... -
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 34600.0 nM 4.46 PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using OMFP substrate for In Vitro d... -
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 36100.0 nM 4.44 PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using pCAP substrate for In Vitro d... -
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 46700.0 nM 4.33 PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using pCAP substrate for In Vitro d... -

Data from ChEMBL 36 via Core Engine