Compound Detail
CHEMBL310924
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CN1CCN(c2ncc(C(=O)N[C@H](C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)[C@H]3CCOC3)nc2Cl)CC1
Basic Information
| ChEMBL ID | CHEMBL310924 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OEBPYTHAFYTQCV-ONKMLZBSSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
767.4
MW (Da)
2.90
ALogP
10
HBA
4
HBD
152.3
PSA (Ų)
0.25
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 10.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | IC50 | 10.15 | 10.15 | 0.1 | 1 |
| Human immunodeficiency virus type 2 pol protein CHEMBL5074 | IC50 | 9.74 | 9.74 | 0.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | IC50 | = | 0.071 | nM | 10.15 | Tested for inhibitory concentration against HIV-1 protease | 8360874 |
| Human immunodeficiency virus type 2 pol protein | IC50 | = | 0.18 | nM | 9.74 | Tested for inhibitory concentration against HIV-2 protease | 8360874 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8360874 | 10.1021/jm00068a006 | Human immunodeficiency virus type 1 protease | 2 |
| 8360874 | 10.1021/jm00068a006 | Human immunodeficiency virus type 2 pol protein | 1 |
Data from ChEMBL 36 via Core Engine