Compound Detail
CHEMBL1721618
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COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc(Cl)c1OCC(=O)O
Basic Information
| ChEMBL ID | CHEMBL1721618 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QEJDXMKUINUCKR-MFOYZWKCSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
490.9
MW (Da)
3.80
ALogP
7
HBA
2
HBD
122.2
PSA (Ų)
0.54
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 12 CHEMBL3236 | IC50 | 5.66 | 5.66 | 2200.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 7 CHEMBL2219 | IC50 | 5.44 | 5.44 | 3610.0 | 2 |
| Tyrosine-protein phosphatase non-receptor type 22 CHEMBL2889 | IC50 | 5.43 | 5.365 | 3690.0 | 2 |
| Dual specificity protein phosphatase 3 CHEMBL2635 | IC50 | 4.75 | 4.75 | 17900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 12 | IC50 | = | 2200.0 | nM | 5.66 | PUBCHEM_BIOASSAY: SAR Selectivity Analysis of small molecule inhibitors of PEST ... | - |
| Tyrosine-protein phosphatase non-receptor type 7 | IC50 | = | 3630.0 | nM | 5.44 | PUBCHEM_BIOASSAY: MOA HePTP Fluorescent secondary assay for identification of re... | - |
| Tyrosine-protein phosphatase non-receptor type 7 | IC50 | = | 3610.0 | nM | 5.44 | PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit HePTP - Set 2. (Class o... | - |
| Tyrosine-protein phosphatase non-receptor type 22 | IC50 | = | 3690.0 | nM | 5.43 | PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using pCAP substrate for In Vitro d... | - |
| Tyrosine-protein phosphatase non-receptor type 22 | IC50 | = | 4960.0 | nM | 5.3 | PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using OMFP substrate for In Vitro d... | - |
| Dual specificity protein phosphatase 3 | IC50 | = | 17900.0 | nM | 4.75 | PUBCHEM_BIOASSAY: SAR VHR1 Fluorescent Assay for In Vitro dose response studies ... | - |
Data from ChEMBL 36 via Core Engine