Compound Detail
CHEMBL140827
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C[C@H]1CN(C2(C)CCN(C(=O)c3c(Cl)cncc3Cl)CC2)CCN1[C@@H](C)c1ccc(C(F)(F)F)cc1
Basic Information
| ChEMBL ID | CHEMBL140827 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CAZKDDQXONGRTE-ROUUACIJSA-N |
3
Targets
4
Activities
2
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
543.5
MW (Da)
6.17
ALogP
4
HBA
0
HBD
39.7
PSA (Ų)
0.46
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.15
IC50 1 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| U-87 MG CHEMBL614247 | IC50 | 9.52 | 9.52 | 0.3 | 1 |
| C-C chemokine receptor type 5 CHEMBL274 | Ki | 9.15 | 9.15 | 0.7 | 2 |
| Muscarinic acetylcholine receptor M2 CHEMBL211 | Ki | 5.69 | 5.69 | 2031.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 450.0 | 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 | = | 0.3 | nM | 9.52 | Tested for inhibiting HIV (ADA) entry into cells | 12565973 |
| C-C chemokine receptor type 5 | Ki | = | 0.7 | nM | 9.15 | Ability to inhibit [125I]-labeled RANTES binding to the CCR5 receptor expressed ... | 12565973 |
| C-C chemokine receptor type 5 | Ki | = | 0.7 | nM | 9.15 | Inhibition of RANTES binding to the human C-C chemokine receptor type 5 (CCR5) | 14521412 |
| Muscarinic acetylcholine receptor M2 | Ki | = | 2031.0 | nM | 5.69 | 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 |
| 14521412 | 10.1021/jm030265z | C-C chemokine receptor type 5 | 1 |
Data from ChEMBL 36 via Core Engine