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Compound Detail

CHEMBL1730304

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CCc1ccc(/N=C2/NC(=O)/C(=C/c3ccc(OCC(=O)O)c(Cl)c3)S2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1730304
Phase Preclinical
Structure Type MOL
InChI Key ABNIYDTWWMFBAN-YVLHZVERSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

416.9
MW (Da)
4.26
ALogP
5
HBA
2
HBD
88.0
PSA (Ų)
0.69
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H17ClN2O4S
MW 416.89
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.60

Activity Summary

IC50 7 meas. best 5.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 7
CHEMBL2219
 IC50 5.57 5.555 2710.0 2
Dual specificity protein phosphatase 3
CHEMBL2635
 IC50 5.32 5.32 4830.0 1
Tyrosine-protein phosphatase non-receptor type 12
CHEMBL3236
 IC50 5.11 5.11 7690.0 1
Tyrosine-protein phosphatase non-receptor type 22
CHEMBL2889
 IC50 4.95 4.805 11200.0 2
Dual specificity protein phosphatase 6
CHEMBL5511
 IC50 4.18 4.18 65700.0 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 = 2710.0 nM 5.57 PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit HePTP - Set 2. (Class o... -
Tyrosine-protein phosphatase non-receptor type 7 IC50 = 2890.0 nM 5.54 PUBCHEM_BIOASSAY: MOA HePTP Fluorescent secondary assay for identification of re... -
Dual specificity protein phosphatase 3 IC50 = 4830.0 nM 5.32 PUBCHEM_BIOASSAY: SAR VHR1 Fluorescent Assay for In Vitro dose response studies ... -
Tyrosine-protein phosphatase non-receptor type 12 IC50 = 7690.0 nM 5.11 PUBCHEM_BIOASSAY: SAR Selectivity Analysis of small molecule inhibitors of PEST ... -
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 11200.0 nM 4.95 PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using pCAP substrate for In Vitro d... -
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 21700.0 nM 4.66 PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using OMFP substrate for In Vitro d... -
Dual specificity protein phosphatase 6 IC50 = 65700.0 nM 4.18 PUBCHEM_BIOASSAY: In Vitro MKP-3 Dose Response Assay for SAR Study. (Class of as... -

Data from ChEMBL 36 via Core Engine