Compound Detail
CHEMBL17612
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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)C1CCOC1
Basic Information
| ChEMBL ID | CHEMBL17612 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JPWJMZNJZWAWDA-JPRBTODASA-N |
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
683.9
MW (Da)
4.25
ALogP
7
HBA
4
HBD
132.9
PSA (Ų)
0.24
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 10.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | IC50 | 10.27 | 10.27 | 0.1 | 4 |
| Human rhinovirus A protease CHEMBL2857 | IC50 | 9.62 | 9.62 | 0.2 | 1 |
| Human immunodeficiency virus type 2 pol protein CHEMBL5074 | IC50 | 9.62 | 9.62 | 0.2 | 1 |
| Unchecked CHEMBL612545 | IC50 | 9.62 | 9.62 | 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 | IC50 | = | 0.0537 | nM | 10.27 | Inhibitory activity against HIV-1 protease. | 9526559 |
| Human immunodeficiency virus type 1 protease | IC50 | = | 0.054 | nM | 10.27 | Tested for inhibitory concentration against HIV-1 protease | 8360874 |
| Human immunodeficiency virus type 1 protease | IC50 | = | 0.054 | nM | 10.27 | Inhibition of HIV-1 protease was determined in vitro | 7830273 |
| Human immunodeficiency virus type 1 protease | IC50 | = | 0.054 | nM | 10.27 | Inhibition of HIV1 protease using H-Val-Ser-Gln-Am-(L-b-naphthyl-alanine)-Pro-Il... | 32686940 |
| Human rhinovirus A protease | IC50 | = | 0.24 | nM | 9.62 | Compound was evaluated for inhibitory activity against HIV-2 protease | 8164260 |
| Human immunodeficiency virus type 2 pol protein | IC50 | = | 0.24 | nM | 9.62 | Tested for inhibitory concentration against HIV-2 protease | 8360874 |
| Unchecked | IC50 | = | 0.24 | nM | 9.62 | Inhibition of HIV2 protease | 32686940 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8360874 | 10.1021/jm00068a006 | Human immunodeficiency virus type 1 protease | 2 |
| 8164260 | 10.1021/jm00034a016 | Human rhinovirus A protease | 1 |
| 9526559 | 10.1021/jm970535b | Human immunodeficiency virus type 1 protease | 1 |
| 8360874 | 10.1021/jm00068a006 | Human immunodeficiency virus type 2 pol protein | 1 |
| 7830273 | 10.1021/jm00002a012 | Human immunodeficiency virus type 1 protease | 1 |
| 32686940 | 10.1021/acs.jmedchem.0c00530 | Human immunodeficiency virus type 1 protease | 1 |
| 32686940 | 10.1021/acs.jmedchem.0c00530 | Unchecked | 1 |
| 32686940 | 10.1021/acs.jmedchem.0c00530 | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine