Compound Detail
CHEMBL1468612
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CC(C)(C)OC(=O)N1CCC(c2cc(O)n3ncc(C(=O)Nc4ccc(F)c(Cl)c4)c3n2)CC1
Basic Information
| ChEMBL ID | CHEMBL1468612 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BCQKLGVGCVHQQH-UHFFFAOYSA-N |
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
489.9
MW (Da)
4.59
ALogP
7
HBA
2
HBD
109.1
PSA (Ų)
0.56
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.02
EC50 2 meas. best 5.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| G-protein coupled receptor 55 CHEMBL1075322 | IC50 | 6.02 | 5.935 | 948.0 | 2 |
| G-protein coupled receptor 35 CHEMBL1293267 | EC50 | 5.28 | 5.28 | 5230.0 | 1 |
| Cannabinoid receptor 1 CHEMBL218 | IC50 | 4.98 | 4.98 | 10500.0 | 1 |
| Streptokinase A CHEMBL1293228 | EC50 | 4.61 | 4.61 | 24565.0 | 1 |
| G-protein coupled receptor 35 CHEMBL1293267 | IC50 | 4.59 | 4.59 | 25400.0 | 1 |
| Envelope glycoprotein gp160 CHEMBL1293311 | IC50 | 4.08 | 4.08 | 82200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| G-protein coupled receptor 55 | IC50 | = | 948.0 | nM | 6.02 | PUBCHEM_BIOASSAY: SAR Analysis of Selective Antagonists of GPR55 using an Image-... | - |
| G-protein coupled receptor 55 | IC50 | = | 1405.67 | nM | 5.85 | PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists for GPR55. (Class of... | - |
| G-protein coupled receptor 35 | EC50 | = | 5230.0 | nM | 5.28 | PUBCHEM_BIOASSAY: SAR analysis of Agonists of the GPR35 Receptor using an Image-... | - |
| Cannabinoid receptor 1 | IC50 | = | 10500.0 | nM | 4.98 | PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 1 usin... | - |
| Streptokinase A | EC50 | = | 24565.0 | nM | 4.61 | PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... | - |
| G-protein coupled receptor 35 | IC50 | = | 25400.0 | nM | 4.59 | PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the GPR35 Receptor using an Ima... | - |
| Envelope glycoprotein gp160 | IC50 | = | 82200.0 | nM | 4.08 | PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immuno... | - |
Data from ChEMBL 36 via Core Engine