Compound Detail
CHEMBL1078013
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CCCCC1CN(CC2CCCCC2)C(=O)OC12CCN(C1CCN(C(=O)c3c(C)ncnc3C)CC1)CC2
Basic Information
| ChEMBL ID | CHEMBL1078013 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IDEGMDBRNXENQR-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
3
PK Parameters
5
Publications
0
Known Names
Molecular Properties
539.8
MW (Da)
5.37
ALogP
6
HBA
0
HBD
78.9
PSA (Ų)
0.46
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 7.51 | 7.51 | 31.0 | 1 |
| C-C chemokine receptor type 5 CHEMBL274 | IC50 | 7.17 | 7.17 | 68.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 119.0 | ug/min/mg | Homo sapiens |
| CL | 80.0 | ug/min/mg | Rattus norvegicus |
| F | 43.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | IC50 | = | 31.0 | nM | 7.51 | Antiviral activity against recombinant HIV1 virus infected in human JC53BL cells... | 19674898 |
| C-C chemokine receptor type 5 | IC50 | = | 68.0 | nM | 7.17 | 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 | Liver microsomes | 2 |
| 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 | Rattus norvegicus | 1 |
| 19674898 | 10.1016/j.bmcl.2009.07.122 | Homo sapiens | 1 |
Data from ChEMBL 36 via Core Engine