Compound Detail
CHEMBL289846
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CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
Basic Information
| ChEMBL ID | CHEMBL289846 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TZRRVSCDIPHXHN-RRUVMKMCSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
766.9
MW (Da)
5.07
ALogP
8
HBA
6
HBD
175.3
PSA (Ų)
0.08
QED
3
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | IC50 | 9.66 | 9.66 | 0.2 | 2 |
| Protease CHEMBL2366517 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | IC50 | = | 0.22 | nM | 9.66 | Inhibitory activity was measured against wild-type HIV-1 protease | 9572884 |
| Human immunodeficiency virus type 1 protease | IC50 | = | 0.22 | nM | 9.66 | Inhibition of HIV-1 protease | 8164249 |
| Protease | IC50 | = | 1.995 | nM | 8.7 | Inhibition of HIV1 protease expressed in Escherichia coli K12 assessed as inhibi... | 19616874 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9572884 | 10.1021/jm980033d | Human immunodeficiency virus type 1 protease | 1 |
| 8164249 | 10.1021/jm00034a001 | Human immunodeficiency virus type 1 protease | 1 |
| 19616874 | 10.1016/j.ejmech.2009.05.016 | Protease | 1 |
| 27299736 | 10.1021/acs.jmedchem.6b00472 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine