Compound Detail
CHEMBL435886
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O=C(O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(c3cnc4ccc(C(F)(F)F)cn34)CC2)[C@@H](c2cccc(F)c2)C1
Basic Information
| ChEMBL ID | CHEMBL435886 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IXLAACMWTDRWNI-HUROMRQRSA-N |
1
Targets
1
Activities
1
Assay Types
4
PK Parameters
5
Publications
0
Known Names
Molecular Properties
572.6
MW (Da)
6.03
ALogP
5
HBA
1
HBD
61.1
PSA (Ų)
0.33
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 5 CHEMBL274 | IC50 | 9.09 | 9.09 | 0.8 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 0.415 | uM h kg/mg | Rattus norvegicus |
| CL | 18.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 26.0 | % | Rattus norvegicus |
| T1/2 | 0.8 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 5 | IC50 | = | 0.82 | nM | 9.09 | Displacement of [125I]-MIP-1 alpha from human C-C chemokine receptor type 5 expr... | 15808483 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15808483 | 10.1016/j.bmcl.2005.02.030 | ADMET | 4 |
| 15808483 | 10.1016/j.bmcl.2005.02.030 | Human immunodeficiency virus 1 | 2 |
| 15808483 | 10.1016/j.bmcl.2005.02.030 | C-C chemokine receptor type 5 | 1 |
| 15808483 | 10.1016/j.bmcl.2005.02.030 | Voltage-gated L-type calcium channel | 1 |
| 15808483 | 10.1016/j.bmcl.2005.02.030 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine