Compound Detail
CHEMBL404423
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CC(C)(C)C1CCC(C2=NCCc3ccc([C@H]4CC4c4ccc5cc(C(=N)N)ccc5c4)cc32)CC1
Basic Information
| ChEMBL ID | CHEMBL404423 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZQVVKXRLPHFVOG-PVFXAHNNSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
477.7
MW (Da)
7.59
ALogP
2
HBA
2
HBD
62.2
PSA (Ų)
0.29
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 5.47 | 5.47 | 3400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase | IC50 | = | 3400.0 | nM | 5.47 | Inhibition of HIV1 integrase strand transfer activity | 17367896 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17367896 | 10.1016/j.ejmech.2007.01.024 | Human immunodeficiency virus type 1 integrase | 1 |
Data from ChEMBL 36 via Core Engine