Compound Detail
CHEMBL1415285
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CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OCC(=O)O)cc3)c(=O)n2C1c1ccc(OC(C)C)cc1
Basic Information
| ChEMBL ID | CHEMBL1415285 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CXGODKZKOKXDJR-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
536.6
MW (Da)
3.05
ALogP
9
HBA
1
HBD
116.4
PSA (Ų)
0.42
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 12 CHEMBL3236 | IC50 | 5.42 | 5.42 | 3850.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 22 CHEMBL2889 | IC50 | 4.59 | 4.47 | 25700.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 12 | IC50 | = | 3850.0 | nM | 5.42 | PUBCHEM_BIOASSAY: SAR Selectivity Analysis of small molecule inhibitors of PEST ... | - |
| Tyrosine-protein phosphatase non-receptor type 22 | IC50 | = | 25700.0 | nM | 4.59 | PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using pCAP substrate for In Vitro d... | - |
| Tyrosine-protein phosphatase non-receptor type 22 | IC50 | = | 45100.0 | nM | 4.35 | PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using OMFP substrate for In Vitro d... | - |
Data from ChEMBL 36 via Core Engine