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Compound Detail

CHEMBL1732016

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CCOc1cc(/C=C2/S/C(=N/c3ccc4ccccc4c3)NC2=O)cc(Cl)c1OCC(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1732016
Phase Preclinical
Structure Type MOL
InChI Key ACGNBGCZLANJSP-RGVLZGJSSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

482.9
MW (Da)
5.25
ALogP
6
HBA
2
HBD
97.2
PSA (Ų)
0.45
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 C24H19ClN2O5S
MW 482.95
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.38

Activity Summary

IC50 7 meas. best 6.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 7
CHEMBL2219
 IC50 6.43 6.38 373.0 2
Dual specificity protein phosphatase 3
CHEMBL2635
 IC50 6.32 6.32 480.0 1
Tyrosine-protein phosphatase non-receptor type 12
CHEMBL3236
 IC50 5.32 5.32 4760.0 1
Tyrosine-protein phosphatase non-receptor type 22
CHEMBL2889
 IC50 4.91 4.86 12300.0 2
Dual specificity protein phosphatase 6
CHEMBL5511
 IC50 4.58 4.58 26500.0 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 = 373.0 nM 6.43 PUBCHEM_BIOASSAY: MOA HePTP Fluorescent secondary assay for identification of re... -
Tyrosine-protein phosphatase non-receptor type 7 IC50 = 466.0 nM 6.33 PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit HePTP - Set 2. (Class o... -
Dual specificity protein phosphatase 3 IC50 = 480.0 nM 6.32 PUBCHEM_BIOASSAY: SAR VHR1 Fluorescent Assay for In Vitro dose response studies ... -
Tyrosine-protein phosphatase non-receptor type 12 IC50 = 4760.0 nM 5.32 PUBCHEM_BIOASSAY: SAR Selectivity Analysis of small molecule inhibitors of PEST ... -
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 12300.0 nM 4.91 PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using pCAP substrate for In Vitro d... -
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 15600.0 nM 4.81 PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using OMFP substrate for In Vitro d... -
Dual specificity protein phosphatase 6 IC50 = 26500.0 nM 4.58 PUBCHEM_BIOASSAY: In Vitro MKP-3 Dose Response Assay for SAR Study. (Class of as... -

Data from ChEMBL 36 via Core Engine