Compound Detail
CHEMBL1704862
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COc1cc(/C=C2/SC(=S)N(c3cccc(C(=O)O)c3)C2=O)ccc1OCc1ccc(Cl)cc1
Basic Information
| ChEMBL ID | CHEMBL1704862 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GHKVGXGHSJFEEO-WSDLNYQXSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
512.0
MW (Da)
6.03
ALogP
6
HBA
1
HBD
76.1
PSA (Ų)
0.31
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 7 CHEMBL2219 | IC50 | 6.41 | 6.41 | 394.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 12 CHEMBL3236 | IC50 | 6.02 | 6.02 | 953.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 22 CHEMBL2889 | IC50 | 5.51 | 5.4475 | 3060.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 7 | IC50 | = | 394.0 | nM | 6.41 | PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit HePTP - Set 2. (Class o... | - |
| Tyrosine-protein phosphatase non-receptor type 12 | IC50 | = | 953.0 | nM | 6.02 | PUBCHEM_BIOASSAY: SAR Selectivity Analysis of small molecule inhibitors of PEST ... | - |
| Tyrosine-protein phosphatase non-receptor type 22 | IC50 | = | 3060.0 | nM | 5.51 | PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using OMFP substrate for In Vitro d... | - |
| Tyrosine-protein phosphatase non-receptor type 22 | IC50 | = | 3490.0 | nM | 5.46 | PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using pCAP substrate for In Vitro d... | - |
| Tyrosine-protein phosphatase non-receptor type 22 | IC50 | = | 3680.0 | nM | 5.43 | PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using pCAP substrate for In Vitro d... | - |
| Tyrosine-protein phosphatase non-receptor type 22 | IC50 | = | 4040.0 | nM | 5.39 | PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using OMFP substrate for In Vitro d... | - |
Data from ChEMBL 36 via Core Engine