Compound Detail
CHEMBL345187
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CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc2ccccc2n1)C(C)(C)S(C)(=O)=O
Basic Information
| ChEMBL ID | CHEMBL345187 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QJMAYXGAURCBTD-GIKUREFASA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
734.0
MW (Da)
4.04
ALogP
8
HBA
4
HBD
157.8
PSA (Ų)
0.22
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 9.76
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 9.76 | 9.76 | 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 | Ki | = | 0.172 | nM | 9.76 | Inhibitory activity against P2 site in HIV protease. | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 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