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Compound Detail

CHEMBL1709810

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CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OCC(=O)O)c(Cl)c3)c(=O)n2C1c1cccc(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1709810
Phase Preclinical
Structure Type MOL
InChI Key PRKYYRSNDWFECB-GRSHGNNSSA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

577.4
MW (Da)
3.58
ALogP
9
HBA
1
HBD
116.4
PSA (Ų)
0.41
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 C26H22Cl2N2O7S
MW 577.44
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -1.39

Activity Summary

IC50 9 meas. best 5.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 7
CHEMBL2219
 IC50 5.91 5.81 1220.0 2
Dual specificity protein phosphatase 3
CHEMBL2635
 IC50 5.56 4.9767 2760.0 3
Tyrosine-protein phosphatase non-receptor type 12
CHEMBL3236
 IC50 5.1 5.1 7990.0 1
Tyrosine-protein phosphatase non-receptor type 22
CHEMBL2889
 IC50 4.47 4.41 34100.0 2
Dual specificity protein phosphatase 6
CHEMBL5511
 IC50 4.3 4.3 49667.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein phosphatase non-receptor type 7 IC50 = 1220.0 nM 5.91 PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit HePTP - Set 2. (Class o... -
Tyrosine-protein phosphatase non-receptor type 7 IC50 = 1950.0 nM 5.71 PUBCHEM_BIOASSAY: MOA HePTP Fluorescent secondary assay for identification of re... -
Dual specificity protein phosphatase 3 IC50 = 2760.0 nM 5.56 PUBCHEM_BIOASSAY: MOA VHR1 Fluorescent secondary assay for identification of red... -
Tyrosine-protein phosphatase non-receptor type 12 IC50 = 7990.0 nM 5.1 PUBCHEM_BIOASSAY: SAR Selectivity Analysis of small molecule inhibitors of PEST ... -
Dual specificity protein phosphatase 3 IC50 = 13400.0 nM 4.87 PUBCHEM_BIOASSAY: SAR VHR1 Fluorescent Assay for In Vitro dose response studies.... -
Dual specificity protein phosphatase 3 IC50 = 31900.0 nM 4.5 PUBCHEM_BIOASSAY: SAR VHR1 Fluorescent Assay for In Vitro dose response studies ... -
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 34100.0 nM 4.47 PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using pCAP substrate for In Vitro d... -
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 44600.0 nM 4.35 PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using OMFP substrate for In Vitro d... -
Dual specificity protein phosphatase 6 IC50 = 49667.0 nM 4.3 PUBCHEM_BIOASSAY: In Vitro MKP-3 Dose Response Assay for SAR Study. (Class of as... -

Data from ChEMBL 36 via Core Engine