Compound Detail
CHEMBL1926899
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
COc1ccc(N(Cc2cnccc2C)C2CCN([C@H](C)CCNC(=O)c3c(C)cc(C(=O)NC(C)C)nc3C)CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL1926899 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MHRDZBYZHQYFBK-AREMUKBSSA-N |
2
Targets
2
Activities
1
Assay Types
5
PK Parameters
5
Publications
0
Known Names
Molecular Properties
600.8
MW (Da)
5.23
ALogP
7
HBA
2
HBD
99.7
PSA (Ų)
0.29
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 10.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 5 CHEMBL274 | IC50 | 10.05 | 10.05 | 0.1 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 9.02 | 9.02 | 1.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 288.39 | ng.hr.mL-1 | Canis lupus familiaris |
| CL | 21.1 | mL.min-1.kg-1 | Canis lupus familiaris |
| Cmax | 920.0 | nM | Canis lupus familiaris |
| F | 5.0 | % | Canis lupus familiaris |
| T1/2 | 2.8 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 5 | IC50 | = | 0.09 | nM | 10.05 | Antagonist activity against human CCR5 assessed as inhibition of HIV1 gp120-indu... | 22033460 |
| Human immunodeficiency virus 1 | IC50 | = | 0.96 | nM | 9.02 | Antiviral activity against R5 tropic Human immunodeficiency virus 1 BAL infected... | 22033460 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22033460 | 10.1016/j.bmcl.2011.09.133 | Canis familiaris | 6 |
| 22033460 | 10.1016/j.bmcl.2011.09.133 | C-C chemokine receptor type 5 | 2 |
| 22033460 | 10.1016/j.bmcl.2011.09.133 | Plasma | 1 |
| 22033460 | 10.1016/j.bmcl.2011.09.133 | PBMC | 1 |
| 22033460 | 10.1016/j.bmcl.2011.09.133 | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine