Compound Detail
CHEMBL1082330
6-(4-CHLOROPHENYL)-7-(2,4-DICHLOROPHENYL)-N-(HYDROXYMETHYL)-1,2,2-TRIMETHYL-1,2,3,4-TETRAHYDRO-1,8-NAPHTHYRIDINE-4-CARBOXAMIDE (ENANTIOMERIC MIX) Enter ChEMBL ID:
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CN1c2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc2C(C(=O)NCO)CC1(C)C
Basic Information
| ChEMBL ID | CHEMBL1082330 |
| Name | 6-(4-CHLOROPHENYL)-7-(2,4-DICHLOROPHENYL)-N-(HYDROXYMETHYL)-1,2,2-TRIMETHYL-1,2,3,4-TETRAHYDRO-1,8-NAPHTHYRIDINE-4-CARBOXAMIDE (ENANTIOMERIC MIX) |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | URTQOVWDFKPXTI-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
3
PK Parameters
7
Publications
0
Known Names
Molecular Properties
504.9
MW (Da)
6.14
ALogP
4
HBA
2
HBD
65.5
PSA (Ų)
0.42
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cannabinoid receptor 1 CHEMBL218 | IC50 | 8.43 | 7.775 | 3.7 | 2 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
| Cannabinoid receptor 2 CHEMBL253 | IC50 | 6.1 | 5.785 | 801.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 12.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 25.0 | % | Rattus norvegicus |
| T1/2 | 4.2 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cannabinoid receptor 1 | IC50 | = | 3.7 | nM | 8.43 | Binding affinity to human CB1 receptor | 20483606 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 40.0 | nM | 7.4 | Inhibition of human ERG | 20483606 |
| Cannabinoid receptor 1 | IC50 | = | 76.0 | nM | 7.12 | Binding affinity to human CB1 receptor | 20483606 |
| Cannabinoid receptor 2 | IC50 | = | 801.0 | nM | 6.1 | Binding affinity to human CB2 receptor | 20483606 |
| Cannabinoid receptor 2 | IC50 | = | 3390.0 | nM | 5.47 | Binding affinity to human CB2 receptor | 20483606 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20483606 | 10.1016/j.bmcl.2010.04.071 | Rattus norvegicus | 5 |
| 20483606 | 10.1016/j.bmcl.2010.04.071 | Cannabinoid receptor 1 | 2 |
| 20483606 | 10.1016/j.bmcl.2010.04.071 | Cannabinoid receptor 2 | 2 |
| 20483606 | 10.1016/j.bmcl.2010.04.071 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 20483606 | 10.1016/j.bmcl.2010.04.071 | Brain | 1 |
| 20483606 | 10.1016/j.bmcl.2010.04.071 | Plasma | 1 |
| 20483606 | 10.1016/j.bmcl.2010.04.071 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine