Compound Detail
CHEMBL312344
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Cc1ncnc(C)c1C(=O)N1CCC(C)(N2CCN([C@@H](CC3CC3)c3ccc(C(F)(F)F)cc3)[C@@H](C)C2)CC1
Basic Information
| ChEMBL ID | CHEMBL312344 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JBVORPHTFJNKFO-FNZWTVRRSA-N |
4
Targets
4
Activities
2
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
543.7
MW (Da)
5.65
ALogP
5
HBA
0
HBD
52.6
PSA (Ų)
0.47
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.8
IC50 1 meas. best 9.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 9.1 | 9.1 | 0.8 | 1 |
| C-C chemokine receptor type 5 CHEMBL274 | Ki | 8.8 | 8.8 | 1.6 | 1 |
| Muscarinic acetylcholine receptor M1 CHEMBL216 | Ki | 5.72 | 5.72 | 1894.0 | 1 |
| Muscarinic acetylcholine receptor M2 CHEMBL211 | Ki | 5.45 | 5.45 | 3512.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 5900.0 | ng.hr.mL-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 0.8 | nM | 9.1 | Compound was tested for inhibiting the entry of replication deffective HIV-1 (YU... | 15115380 |
| C-C chemokine receptor type 5 | Ki | = | 1.6 | nM | 8.8 | Antagonistic activity against C-C chemokine receptor type 5 | 15115380 |
| Muscarinic acetylcholine receptor M1 | Ki | = | 1894.0 | nM | 5.72 | Antagonistic activity against muscarinic M1 receptor | 15115380 |
| Muscarinic acetylcholine receptor M2 | Ki | = | 3512.0 | nM | 5.45 | Antagonistic activity against Muscarinic acetylcholine receptor M2 | 15115380 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 | Unchecked | 1 |
| 15115380 | 10.1021/jm0304515 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine