Compound Detail
CHEMBL3349847
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CC(C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL3349847 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XCVUOCMQYKSJJR-IGRGDXOOSA-N |
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
595.7
MW (Da)
1.15
ALogP
7
HBA
5
HBD
180.2
PSA (Ų)
0.24
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.13
Ki 1 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 8.4 | 8.4 | 4.0 | 1 |
| Human immunodeficiency virus type 1 protease CHEMBL243 | IC50 | 8.13 | 7.77 | 7.4 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | Ki | = | 4.0 | nM | 8.4 | Binding affinity against HIV Protease enzyme.(by Dixon analysis) | 1560443 |
| Human immunodeficiency virus type 1 protease | IC50 | = | 7.396 | nM | 8.13 | Inhibitory potency against HIV-1 protease | 8277496 |
| Human immunodeficiency virus type 1 protease | IC50 | = | 7.4 | nM | 8.13 | Inhibitory activity of the Compound was tested against HIV protease enzyme. | 1560443 |
| Human immunodeficiency virus type 1 protease | IC50 | = | 89.0 | nM | 7.05 | Inhibition of HIV1 protease | 36096342 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1560443 | 10.1021/jm00085a020 | Human immunodeficiency virus type 1 protease | 2 |
| 8277496 | 10.1021/jm00078a003 | Human immunodeficiency virus type 1 protease | 1 |
| 36096342 | 10.1016/j.bmcl.2022.128983 | Human immunodeficiency virus type 1 protease | 1 |
Data from ChEMBL 36 via Core Engine