Compound Detail
CHEMBL1456664
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CCOc1cc(C=NNC(=O)c2ccc(-c3csc(Nc4ccc(C)cc4)n3)cc2)ccc1OCC(=O)O
Basic Information
| ChEMBL ID | CHEMBL1456664 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VBJGTPSNFOGRFY-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
530.6
MW (Da)
5.49
ALogP
8
HBA
3
HBD
122.1
PSA (Ų)
0.17
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 12 CHEMBL3236 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 22 CHEMBL2889 | IC50 | 5.98 | 5.5 | 1040.0 | 4 |
| Tyrosine-protein phosphatase non-receptor type 7 CHEMBL2219 | IC50 | 5.72 | 5.72 | 1910.0 | 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 | = | 1000.0 | nM | 6.0 | PUBCHEM_BIOASSAY: SAR Selectivity Analysis of small molecule inhibitors of PEST ... | - |
| Tyrosine-protein phosphatase non-receptor type 22 | IC50 | = | 1040.0 | nM | 5.98 | PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using OMFP substrate for In Vitro d... | - |
| Tyrosine-protein phosphatase non-receptor type 7 | IC50 | = | 1910.0 | nM | 5.72 | PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit HePTP - Set 2. (Class o... | - |
| Tyrosine-protein phosphatase non-receptor type 22 | IC50 | = | 4270.0 | nM | 5.37 | PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using pCAP substrate for In Vitro d... | - |
| Tyrosine-protein phosphatase non-receptor type 22 | IC50 | = | 4420.0 | nM | 5.36 | PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using pCAP substrate for In Vitro d... | - |
| Tyrosine-protein phosphatase non-receptor type 22 | IC50 | = | 5130.0 | nM | 5.29 | PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using OMFP substrate for In Vitro d... | - |
Data from ChEMBL 36 via Core Engine