Compound Detail
CHEMBL99616
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CC(C)CCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)C(=O)NC(C)(C)C
Basic Information
| ChEMBL ID | CHEMBL99616 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OOOXXPKYELPWCH-YTCPBCGMSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
618.8
MW (Da)
3.15
ALogP
6
HBA
5
HBD
166.8
PSA (Ų)
0.19
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 8.0
IC50 1 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| Human rhinovirus A protease CHEMBL2857 | EC50 | 8.0 | 8.0 | 10.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | IC50 | = | 3.0 | nM | 8.52 | Inhibition of HIV-1 Protease. | 8423599 |
| Human rhinovirus A protease | EC50 | = | 10.0 | nM | 8.0 | Effective concentration necessary to inhibit 50% HIV-induced cell death. | 8423599 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8423599 | 10.1021/jm00054a014 | Human immunodeficiency virus type 1 protease | 1 |
| 8423599 | 10.1021/jm00054a014 | Human rhinovirus A protease | 1 |
| 8423599 | 10.1021/jm00054a014 | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine