Compound Detail
CHEMBL1096504
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
Basic Information
| ChEMBL ID | CHEMBL1096504 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NCJXUQPGDDNZEA-DEOSSOPVSA-N |
2
Targets
2
Activities
1
Assay Types
4
PK Parameters
4
Publications
0
Known Names
Molecular Properties
388.6
MW (Da)
4.63
ALogP
4
HBA
0
HBD
32.3
PSA (Ų)
0.59
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-X-C chemokine receptor type 4 CHEMBL2107 | IC50 | 8.47 | 8.47 | 3.4 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 6.1 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 6.0 | % | Rattus norvegicus |
| T1/2 | 2.9 | hr | Rattus norvegicus |
| Vd | 2.9 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-X-C chemokine receptor type 4 | IC50 | = | 3.4 | nM | 8.47 | Binding affinity to human CXCR4 expressed in HEK293 cells | 20443225 |
| Human immunodeficiency virus 1 | IC50 | = | 5.0 | nM | 8.3 | Antiviral activity against HIV1 3B infected in human HOS cells expressing human ... | 20443225 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20443225 | 10.1016/j.bmcl.2010.03.118 | Rattus norvegicus | 4 |
| 20443225 | 10.1016/j.bmcl.2010.03.118 | C-X-C chemokine receptor type 4 | 2 |
| 20443225 | 10.1016/j.bmcl.2010.03.118 | Human immunodeficiency virus 1 | 1 |
| 20443225 | 10.1016/j.bmcl.2010.03.118 | HOS | 1 |
Data from ChEMBL 36 via Core Engine