Compound Detail
CHEMBL1408081
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O=C(O)c1ccc(-c2ccc(/C=C3\SC(=S)N(c4ccc([N+](=O)[O-])cc4)C3=O)o2)cc1
Basic Information
| ChEMBL ID | CHEMBL1408081 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GACQCEMDDWKFKH-WQRHYEAKSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
452.5
MW (Da)
4.96
ALogP
7
HBA
1
HBD
113.9
PSA (Ų)
0.25
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.67
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 12 CHEMBL3236 | IC50 | 6.67 | 6.67 | 216.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 22 CHEMBL2889 | IC50 | 6.22 | 6.155 | 602.0 | 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 | = | 216.0 | nM | 6.67 | PUBCHEM_BIOASSAY: SAR Selectivity Analysis of small molecule inhibitors of PEST ... | - |
| Tyrosine-protein phosphatase non-receptor type 22 | IC50 | = | 602.0 | nM | 6.22 | PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using pCAP substrate for In Vitro d... | - |
| Tyrosine-protein phosphatase non-receptor type 22 | IC50 | = | 821.0 | nM | 6.09 | PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using OMFP substrate for In Vitro d... | - |
Data from ChEMBL 36 via Core Engine