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Compound Detail

CHEMBL1550429

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COc1cc(/C=C(\C#N)C(=O)Nc2cccc(C(=O)O)c2)ccc1OCc1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1550429
Phase Preclinical
Structure Type MOL
InChI Key LRGZDVZRQLEOKY-YBFXNURJSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

462.9
MW (Da)
5.17
ALogP
5
HBA
2
HBD
108.7
PSA (Ų)
0.35
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 C25H19ClN2O5
MW 462.89
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.01

Activity Summary

IC50 8 meas. best 6.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 7
CHEMBL2219
 IC50 6.25 6.25 557.0 1
Tyrosine-protein phosphatase non-receptor type 22
CHEMBL2889
 IC50 5.58 5.31 2600.0 4
Tyrosine-protein phosphatase non-receptor type 12
CHEMBL3236
 IC50 5.58 5.58 2600.0 1
SUMO-activating enzyme
CHEMBL2095174
 IC50 5.44 5.1 3610.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein phosphatase non-receptor type 7 IC50 = 557.0 nM 6.25 PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit HePTP - Set 2. (Class o... -
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 2600.0 nM 5.58 PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using OMFP substrate for In Vitro d... -
Tyrosine-protein phosphatase non-receptor type 12 IC50 = 2600.0 nM 5.58 PUBCHEM_BIOASSAY: SAR Selectivity Analysis of small molecule inhibitors of PEST ... -
SUMO-activating enzyme IC50 = 3610.0 nM 5.44 PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of... -
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 4780.0 nM 5.32 PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using OMFP substrate for In Vitro d... -
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 6590.0 nM 5.18 PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using pCAP substrate for In Vitro d... -
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 6890.0 nM 5.16 PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using pCAP substrate for In Vitro d... -
SUMO-activating enzyme IC50 = 17530.0 nM 4.76 PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylatio... -

Data from ChEMBL 36 via Core Engine