Compound Detail
CHEMBL422326
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Cc1ncnc(C)c1C(=O)N1CCC(C)(N2CCN([C@@H](C)c3ccc(I)cc3)[C@@H](C)C2)CC1
Basic Information
| ChEMBL ID | CHEMBL422326 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LULHPKFDNFSVFW-RXVVDRJESA-N |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
561.5
MW (Da)
4.46
ALogP
5
HBA
0
HBD
52.6
PSA (Ų)
0.52
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 5 CHEMBL274 | Ki | 7.96 | 7.96 | 11.0 | 1 |
| Muscarinic acetylcholine receptor M2 CHEMBL211 | Ki | 6.77 | 6.77 | 169.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | - | ng.hr.mL-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 5 | Ki | = | 11.0 | nM | 7.96 | Ability to inhibit [125I]-labeled RANTES binding to the CCR5 receptor expressed ... | 12565973 |
| Muscarinic acetylcholine receptor M2 | Ki | = | 169.0 | nM | 6.77 | Binding affinity towards muscarinic receptor M2 | 12565973 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12565973 | 10.1016/s0960-894x(02)00918-6 | C-C chemokine receptor type 5 | 1 |
| 12565973 | 10.1016/s0960-894x(02)00918-6 | Muscarinic acetylcholine receptor M2 | 1 |
| 12565973 | 10.1016/s0960-894x(02)00918-6 | U-87 MG | 1 |
| 12565973 | 10.1016/s0960-894x(02)00918-6 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine