Compound Detail
CHEMBL1360615
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COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CCC(=O)O)C2=O)c(C)c1
Basic Information
| ChEMBL ID | CHEMBL1360615 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CNMBEYAZXFHTTF-DEDYPNTBSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
479.6
MW (Da)
4.53
ALogP
7
HBA
1
HBD
84.7
PSA (Ų)
0.39
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| G-protein coupled receptor 55 CHEMBL1075322 | IC50 | 6.18 | 6.18 | 665.0 | 1 |
| Envelope glycoprotein gp160 CHEMBL1293311 | IC50 | 4.9 | 4.9 | 12500.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.33 | 4.33 | 47360.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| G-protein coupled receptor 55 | IC50 | = | 664.95 | nM | 6.18 | PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists for GPR55. (Class of... | - |
| Envelope glycoprotein gp160 | IC50 | = | 12500.0 | nM | 4.9 | PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immuno... | - |
| Unchecked | IC50 | = | 47360.0 | nM | 4.33 | PUBCHEM_BIOASSAY: A Cell Based Assay for the Identification of Lead Compounds wi... | - |
Data from ChEMBL 36 via Core Engine