Compound Detail
CHEMBL79061
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Cc1ncnc(C)c1C(=O)N1CCC(C)(N2CCN([C@@H](Cc3ccccc3)c3ccc(C(F)(F)F)cc3)[C@@H](C)C2)CC1
Basic Information
| ChEMBL ID | CHEMBL79061 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IOAZQBRQOPSGMR-IADCTJSHSA-N |
2
Targets
2
Activities
2
Assay Types
1
PK Parameters
7
Publications
0
Known Names
Molecular Properties
579.7
MW (Da)
6.10
ALogP
5
HBA
0
HBD
52.6
PSA (Ų)
0.35
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.89
Ki 1 meas. best 8.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 9.89 | 9.89 | 0.1 | 1 |
| C-C chemokine receptor type 5 CHEMBL274 | Ki | 8.85 | 8.85 | 1.4 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2030.0 | ng.hr.mL-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 0.13 | nM | 9.89 | Compound was tested for inhibiting the entry of replication deffective HIV-1 (YU... | 15115380 |
| C-C chemokine receptor type 5 | Ki | = | 1.4 | nM | 8.85 | Antagonistic activity against C-C chemokine receptor type 5 | 15115380 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 |
| 15115380 | 10.1021/jm0304515 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine