Compound Detail
CHEMBL432170
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CCC[C@@H](c1ccc(C(F)(F)F)cc1)N1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)C[C@@H]1C
Basic Information
| ChEMBL ID | CHEMBL432170 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AKVBPIBFLBXBAR-CPJSRVTESA-N |
4
Targets
4
Activities
2
Assay Types
11
PK Parameters
8
Publications
0
Known Names
Molecular Properties
531.7
MW (Da)
5.65
ALogP
5
HBA
0
HBD
52.6
PSA (Ų)
0.48
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.96
IC50 1 meas. best 9.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 9.46 | 9.46 | 0.3 | 1 |
| C-C chemokine receptor type 5 CHEMBL274 | Ki | 8.96 | 8.96 | 1.1 | 1 |
| Muscarinic acetylcholine receptor M2 CHEMBL211 | Ki | 5.32 | 5.32 | 4760.0 | 1 |
| Muscarinic acetylcholine receptor M1 CHEMBL216 | Ki | 5.22 | 5.22 | 6075.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 4600.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 4550.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 3270.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 2670.0 | ng.hr.mL-1 | Cercopithecidae |
| AUC | 1760.0 | ng.hr.mL-1 | Cercopithecidae |
| Cmax | 584.95 | nM | Rattus norvegicus |
| Cmax | 451.41 | nM | Cercopithecidae |
| F | 72.0 | % | Rattus norvegicus |
| F | 66.0 | % | Cercopithecidae |
| T1/2 | 15.5 | hr | Rattus norvegicus |
| T1/2 | 6.3 | hr | Cercopithecidae |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 0.35 | nM | 9.46 | Compound was tested for inhibiting the entry of replication deffective HIV-1 (YU... | 15115380 |
| C-C chemokine receptor type 5 | Ki | = | 1.1 | nM | 8.96 | Antagonistic activity against C-C chemokine receptor type 5 | 15115380 |
| Muscarinic acetylcholine receptor M2 | Ki | = | 4760.0 | nM | 5.32 | Antagonistic activity against Muscarinic acetylcholine receptor M2 | 15115380 |
| Muscarinic acetylcholine receptor M1 | Ki | = | 6075.0 | nM | 5.22 | Antagonistic activity against muscarinic M1 receptor | 15115380 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15115380 | 10.1021/jm0304515 | Rattus norvegicus | 6 |
| 15115380 | 10.1021/jm0304515 | Homo sapiens | 5 |
| 15115380 | 10.1021/jm0304515 | ADMET | 5 |
| 15115380 | 10.1021/jm0304515 | C-C chemokine receptor type 5 | 1 |
| 15115380 | 10.1021/jm0304515 | Muscarinic acetylcholine receptor M1 | 1 |
| 15115380 | 10.1021/jm0304515 | Muscarinic acetylcholine receptor M2 | 1 |
| 15115380 | 10.1021/jm0304515 | Muscarinic acetylcholine receptor M3 | 1 |
| 15115380 | 10.1021/jm0304515 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine