Compound Detail
CHEMBL364552
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COc1cncc(-c2cnc(C(C)(C)N3CCN(C[C@@H](O)C[C@@H](Cc4nnc(C)o4)C(=O)N[C@H]4CCOC[C@H]4O)[C@H](C(=O)NCC(F)(F)F)C3)o2)c1
Basic Information
| ChEMBL ID | CHEMBL364552 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZVPJBFHUHHUBCF-XJKNWJJUSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
738.8
MW (Da)
1.21
ALogP
14
HBA
4
HBD
201.4
PSA (Ų)
0.18
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | IC50 | 9.4 | 8.61 | 0.4 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | IC50 | = | 0.4 | nM | 9.4 | Inhibitory concentration against HIV-1 protease (NL4-3) | 15324882 |
| Human immunodeficiency virus type 1 protease | IC50 | = | 15.0 | nM | 7.82 | inhibitory concentration against HIV-1 protease from PI-resistant clinical isola... | 15324882 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15324882 | 10.1016/j.bmcl.2004.06.092 | MT4 | 5 |
| 15324882 | 10.1016/j.bmcl.2004.06.092 | Human immunodeficiency virus type 1 protease | 2 |
Data from ChEMBL 36 via Core Engine