Compound Detail
CHEMBL1078231
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CCCC[C@H]1CN(CC2CCOCC2)C(=O)OC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2
Basic Information
| ChEMBL ID | CHEMBL1078231 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CXXVJZRGOOIVOD-SANMLTNESA-N |
4
Targets
6
Activities
1
Assay Types
20
PK Parameters
20
Publications
0
Known Names
Molecular Properties
555.8
MW (Da)
4.61
ALogP
7
HBA
0
HBD
88.1
PSA (Ų)
0.49
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus CHEMBL613758 | IC50 | 9.74 | 9.74 | 0.2 | 1 |
| C-C chemokine receptor type 5 CHEMBL274 | IC50 | 8.4 | 8.0 | 4.0 | 2 |
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 8.22 | 8.22 | 6.0 | 2 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.92 | 4.92 | 11900.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 54.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 700.0 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 396.0 | ng.hr.mL-1 | Macaca fascicularis |
| CL | 12.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 52.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 20000.0 | mL.min-1.g-1 | Canis lupus familiaris |
| CL | 19.0 | mL.min-1.kg-1 | Macaca fascicularis |
| Cmax | 23.39 | nM | Rattus norvegicus |
| Cmax | 404.85 | nM | Canis lupus familiaris |
| Cmax | 75.57 | nM | Macaca fascicularis |
| F | 10.0 | % | Rattus norvegicus |
| F | 85.0 | % | Canis lupus familiaris |
| F | 42.0 | % | Macaca fascicularis |
| Fu | 0.32 | - | Rattus norvegicus |
| Fu | 0.13 | - | Canis lupus familiaris |
| Fu | 0.04 | - | Macaca mulatta |
| Fu | 0.17 | - | Homo sapiens |
| T1/2 | 1.4 | hr | Rattus norvegicus |
| T1/2 | 2.9 | hr | Canis lupus familiaris |
| T1/2 | 3.5 | hr | Macaca fascicularis |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus | IC50 | = | 0.18 | nM | 9.74 | Antiviral activity against R5-tropic HIV Ba-L infected in human PBMC cells asses... | 19674898 |
| C-C chemokine receptor type 5 | IC50 | = | 4.0 | nM | 8.4 | Displacement of [128I]-RANTES from CCR5 receptor receptors expressed in CHO cell... | 20176481 |
| Human immunodeficiency virus 1 | IC50 | = | 6.0 | nM | 8.22 | Antiviral activity against HIV1 NLBal infected JC53BL cells assessed as inhibiti... | 20176481 |
| Human immunodeficiency virus 1 | IC50 | = | 6.0 | nM | 8.22 | Antiviral activity against recombinant HIV1 virus infected in human JC53BL cells... | 19674898 |
| C-C chemokine receptor type 5 | IC50 | = | 25.0 | nM | 7.6 | Displacement of [125I]RANTES from human CCR5 receptor co-transfected with Galpha... | 19674898 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 11900.0 | nM | 4.92 | Inhibition of human ERG | 19674898 |
Literature References
Data from ChEMBL 36 via Core Engine