Compound Detail
CHEMBL279326
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CC[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O
Basic Information
| ChEMBL ID | CHEMBL279326 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DQMCOXURPZMVFV-XTXCQKKVSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
591.8
MW (Da)
3.45
ALogP
7
HBA
3
HBD
125.0
PSA (Ų)
0.40
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.88
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | IC50 | 7.88 | 7.88 | 13.1 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | IC50 | = | 13.1 | nM | 7.88 | Inhibitory activity against HIV-1 protease | 8164260 |
| Human immunodeficiency virus type 1 protease | IC50 | = | 13.1 | nM | 7.88 | Tested against S2-binding site of HIV-1 protease | 8464047 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8464047 | 10.1021/jm00059a019 | Human immunodeficiency virus type 1 protease | 2 |
| 8164260 | 10.1021/jm00034a016 | Human immunodeficiency virus type 1 protease | 1 |
| 8164260 | 10.1021/jm00034a016 | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine