Compound Detail
CHEMBL1387413
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Basic Information
| ChEMBL ID | CHEMBL1387413 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VYBKTUCFFKTPCF-PDGQHHTCSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
440.6
MW (Da)
4.31
ALogP
5
HBA
2
HBD
86.7
PSA (Ų)
0.49
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.86
EC50 1 meas. best 5.84
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| G-protein coupled receptor 35 CHEMBL1293267 | IC50 | 5.86 | 5.86 | 1393.0 | 1 |
| G-protein coupled receptor 55 CHEMBL1075322 | EC50 | 5.84 | 5.84 | 1453.1 | 1 |
| Tyrosine-protein phosphatase non-receptor type 7 CHEMBL2219 | IC50 | 5.55 | 5.55 | 2790.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 12 CHEMBL3236 | IC50 | 4.8 | 4.8 | 15900.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 22 CHEMBL2889 | IC50 | 4.52 | 4.465 | 30200.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| G-protein coupled receptor 35 | IC50 | = | 1393.0 | nM | 5.86 | PUBCHEM_BIOASSAY: SAR Analysis for the identification of Selective Antagonists o... | - |
| G-protein coupled receptor 55 | EC50 | = | 1453.09 | nM | 5.84 | PUBCHEM_BIOASSAY: Image-based HTS for Selective Agonists of GPR55. (Class of ass... | - |
| Tyrosine-protein phosphatase non-receptor type 7 | IC50 | = | 2790.0 | nM | 5.55 | PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit HePTP - Set 2. (Class o... | - |
| Tyrosine-protein phosphatase non-receptor type 12 | IC50 | = | 15900.0 | nM | 4.8 | PUBCHEM_BIOASSAY: SAR Selectivity Analysis of small molecule inhibitors of PEST ... | - |
| Tyrosine-protein phosphatase non-receptor type 22 | IC50 | = | 30200.0 | nM | 4.52 | PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using OMFP substrate for In Vitro d... | - |
| Tyrosine-protein phosphatase non-receptor type 22 | IC50 | = | 39000.0 | nM | 4.41 | PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using pCAP substrate for In Vitro d... | - |
Data from ChEMBL 36 via Core Engine