Compound Detail
CHEMBL392565
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COc1c(N2CCN(CNC(=O)C3=C(O)[C@@H](N(C)C)[C@@H]4[C@@H](O)[C@H]5C(=C(O)[C@]4(O)C3=O)C(=O)c3c(O)cccc3[C@@]5(C)O)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
Basic Information
| ChEMBL ID | CHEMBL392565 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NZCZGQWRMKLAHD-UNDNFZOWSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
847.9
MW (Da)
1.05
ALogP
16
HBA
8
HBD
262.9
PSA (Ų)
0.15
QED
3
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 4.87 | 4.71 | 13500.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase | IC50 | = | 13500.0 | nM | 4.87 | Inhibition of HIV1 recombinant integrase strand transfer activity | 17376679 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 28000.0 | nM | 4.55 | Inhibition of HIV1 recombinant integrase 3'-processing activity | 17376679 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17376679 | 10.1016/j.bmcl.2006.11.055 | Human immunodeficiency virus type 1 integrase | 2 |
| 17376679 | 10.1016/j.bmcl.2006.11.055 | CCRF-CEM | 1 |
| 17376679 | 10.1016/j.bmcl.2006.11.055 | Mycobacterium tuberculosis | 1 |
| 17376679 | 10.1016/j.bmcl.2006.11.055 | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine