Compound Detail
CHEMBL357557
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Cc1ncnc(C)c1C(=O)N1CCC(C)(N2CCN([C@@H](C)c3ccc(OC(F)(F)F)cc3)[C@@H](C)C2)CC1
Basic Information
| ChEMBL ID | CHEMBL357557 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QWZMAQRSGSBPHQ-RXVVDRJESA-N |
3
Targets
3
Activities
2
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
519.6
MW (Da)
4.75
ALogP
6
HBA
0
HBD
61.8
PSA (Ų)
0.57
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.96
IC50 1 meas. best 8.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| U-87 MG CHEMBL614247 | IC50 | 8.92 | 8.92 | 1.2 | 1 |
| C-C chemokine receptor type 5 CHEMBL274 | Ki | 7.96 | 7.96 | 11.0 | 1 |
| Muscarinic acetylcholine receptor M2 CHEMBL211 | Ki | 7.17 | 7.17 | 68.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 8100.0 | ng.hr.mL-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| U-87 MG | IC50 | = | 1.2 | nM | 8.92 | Tested for inhibiting HIV (ADA) entry into cells | 12565973 |
| 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 | = | 68.0 | nM | 7.17 | 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