Compound Detail
CHEMBL75082
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CC(C)[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
Basic Information
| ChEMBL ID | CHEMBL75082 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NIQINMSYVZRSSS-MSNCXEFOSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
655.9
MW (Da)
4.87
ALogP
6
HBA
4
HBD
123.7
PSA (Ų)
0.23
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.15
Ki 1 meas. best 9.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 9.26 | 9.26 | 0.6 | 1 |
| Human immunodeficiency virus type 1 protease CHEMBL243 | IC50 | 9.15 | 9.15 | 0.7 | 1 |
| Human immunodeficiency virus type 2 pol protein CHEMBL5074 | IC50 | 8.49 | 8.49 | 3.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | Ki | = | 0.55 | nM | 9.26 | Inhibitory activity against P2 site in HIV protease. | - |
| Human immunodeficiency virus type 1 protease | IC50 | = | 0.7 | nM | 9.15 | Tested for inhibitory concentration against HIV-1 protease | 8360874 |
| Human immunodeficiency virus type 2 pol protein | IC50 | = | 3.2 | nM | 8.49 | 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 |
| - | 10.1016/0960-894X(96)00086-8 | Human immunodeficiency virus type 1 protease | 1 |
| - | 10.1016/0960-894X(96)00086-8 | Human immunodeficiency virus 1 | 1 |
| - | 10.1016/0960-894X(96)00086-8 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine