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Compound Detail

CHEMBL1706168

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COc1cc(/C=C(\C#N)c2ccc(F)cc2)ccc1OCc1ccc(C(=O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1706168
Phase Preclinical
Structure Type MOL
InChI Key GMCJDXQKUIREGJ-UDWIEESQSA-N
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

403.4
MW (Da)
5.18
ALogP
4
HBA
1
HBD
79.5
PSA (Ų)
0.43
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H18FNO4
MW 403.41
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.86

Activity Summary

IC50 7 meas. best 5.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 7
CHEMBL2219
 IC50 5.15 5.15 7010.0 1
Tyrosine-protein phosphatase non-receptor type 12
CHEMBL3236
 IC50 4.66 4.66 22100.0 1
Tyrosine-protein phosphatase non-receptor type 22
CHEMBL2889
 IC50 4.47 4.278 33900.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein phosphatase non-receptor type 7 IC50 = 7010.0 nM 5.15 PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit HePTP - Set 2. (Class o... -
Tyrosine-protein phosphatase non-receptor type 12 IC50 = 22100.0 nM 4.66 PUBCHEM_BIOASSAY: SAR Selectivity Analysis of small molecule inhibitors of PEST ... -
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 33900.0 nM 4.47 PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using pCAP substrate for In Vitro d... -
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 35500.0 nM 4.45 PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using OMFP substrate for In Vitro d... -
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 59190.0 nM 4.23 PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using pCAP substrate for In Vitro d... -
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 61200.0 nM 4.21 PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using pCAP substrate for In Vitro d... -
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 94200.0 nM 4.03 PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using OMFP substrate for In Vitro d... -

Data from ChEMBL 36 via Core Engine