Compound Detail
CHEMBL289195
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CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL289195 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MURCDOXDAHPNRQ-OWIQAHIBSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
672.9
MW (Da)
4.48
ALogP
6
HBA
5
HBD
159.8
PSA (Ų)
0.14
QED
1
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | IC50 | 9.38 | 9.26 | 0.4 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | IC50 | = | 0.42 | nM | 9.38 | Inhibition of HIV-1 protease | 1588552 |
| Human immunodeficiency virus type 1 protease | IC50 | = | 0.6 | nM | 9.22 | In vitro inhibitory concentration against HIV-1 protease | 8295206 |
| Human immunodeficiency virus type 1 protease | IC50 | = | 0.6 | nM | 9.22 | Inhibition of HIV-1 protease | 2002465 |
| Human immunodeficiency virus type 1 protease | IC50 | = | 0.6 | nM | 9.22 | Inhibition of HIV-1 protease | 9258349 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8295206 | 10.1021/jm00028a001 | Human immunodeficiency virus type 1 protease | 2 |
| 9258349 | 10.1021/jm970195u | Human immunodeficiency virus type 1 protease | 2 |
| 2002465 | 10.1021/jm00107a050 | Human immunodeficiency virus type 1 protease | 1 |
| 2002465 | 10.1021/jm00107a050 | Renin | 1 |
| 2002465 | 10.1021/jm00107a050 | H9 | 1 |
| 1588552 | 10.1021/jm00088a004 | Human immunodeficiency virus type 1 protease | 1 |
| 1588552 | 10.1021/jm00088a004 | Human immunodeficiency virus 1 | 1 |
| 9258349 | 10.1021/jm970195u | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine