Compound Detail
CHEMBL1078713
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CCCC[C@H]1CN(CC2CCOCC2)C(=O)OC12CCN(C1(C)CCN(C(=O)c3c(C)nc(C(F)(F)F)nc3C)CC1)CC2
Basic Information
| ChEMBL ID | CHEMBL1078713 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PBBNAVGXBQDIMO-VWLOTQADSA-N |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
623.8
MW (Da)
5.63
ALogP
7
HBA
0
HBD
88.1
PSA (Ų)
0.39
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| C-C chemokine receptor type 5 CHEMBL274 | IC50 | 7.01 | 7.01 | 97.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 46.0 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | IC50 | = | 3.0 | nM | 8.52 | Antiviral activity against recombinant HIV1 virus infected in human JC53BL cells... | 19674898 |
| C-C chemokine receptor type 5 | IC50 | = | 97.0 | nM | 7.01 | Displacement of [125I]RANTES from human CCR5 receptor co-transfected with Galpha... | 19674898 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19674898 | 10.1016/j.bmcl.2009.07.122 | C-C chemokine receptor type 5 | 1 |
| 19674898 | 10.1016/j.bmcl.2009.07.122 | Human immunodeficiency virus 1 | 1 |
| 19674898 | 10.1016/j.bmcl.2009.07.122 | Liver microsomes | 1 |
Data from ChEMBL 36 via Core Engine