Compound Detail
CHEMBL1644079
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Basic Information
| ChEMBL ID | CHEMBL1644079 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PAQDNLNFPXANND-OKCVXOCRSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
454.6
MW (Da)
4.48
ALogP
6
HBA
2
HBD
92.4
PSA (Ų)
0.30
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-X-C chemokine receptor type 4 CHEMBL2107 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 7.66 | 7.66 | 22.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-X-C chemokine receptor type 4 | IC50 | = | 5.0 | nM | 8.3 | Antagonist activity at CXCR4 in human CEM-CCRF cells expressing CD4 assessed as ... | 21109432 |
| Human immunodeficiency virus 1 | IC50 | = | 22.0 | nM | 7.66 | Antiviral activity against X4 tropic HIV1 NL4.3 infected in human MT4 cells expr... | 21109432 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21109432 | 10.1016/j.bmcl.2010.11.023 | Human immunodeficiency virus 1 | 1 |
| 21109432 | 10.1016/j.bmcl.2010.11.023 | MT4 | 1 |
| 21109432 | 10.1016/j.bmcl.2010.11.023 | C-X-C chemokine receptor type 4 | 1 |
Data from ChEMBL 36 via Core Engine