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Compound Detail

CHEMBL1572439

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N#C/C(=C\c1ccc(OCc2ccc(F)cc2)cc1)C(=O)Nc1cccc(C(=O)O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1572439
Phase Preclinical
Structure Type MOL
InChI Key YOQISUXQHUFCLO-XDHOZWIPSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

416.4
MW (Da)
4.65
ALogP
4
HBA
2
HBD
99.4
PSA (Ų)
0.43
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H17FN2O4
MW 416.41
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.24

Activity Summary

IC50 7 meas. best 6.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 12
CHEMBL3236
 IC50 6.04 6.04 916.0 1
Tyrosine-protein phosphatase non-receptor type 22
CHEMBL2889
 IC50 6.01 5.4275 967.0 4
Tyrosine-protein phosphatase non-receptor type 7
CHEMBL2219
 IC50 5.69 5.69 2030.0 1
Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1
CHEMBL1795098
 IC50 5.38 5.38 4133.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein phosphatase non-receptor type 12 IC50 = 916.0 nM 6.04 PUBCHEM_BIOASSAY: SAR Selectivity Analysis of small molecule inhibitors of PEST ... -
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 967.0 nM 6.01 PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using OMFP substrate for In Vitro d... -
Tyrosine-protein phosphatase non-receptor type 7 IC50 = 2030.0 nM 5.69 PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit HePTP - Set 2. (Class o... -
Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 IC50 = 4133.0 nM 5.38 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase ... -
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 5270.0 nM 5.28 PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using OMFP substrate for In Vitro d... -
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 5520.0 nM 5.26 PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using pCAP substrate for In Vitro d... -
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 6930.0 nM 5.16 PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using pCAP substrate for In Vitro d... -

Data from ChEMBL 36 via Core Engine