Compound Detail
CHEMBL124093
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CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@H](C(=O)NC)c1ccccc1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL124093 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SUXVPHKLQQOPHJ-XLTUSUNSSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
682.8
MW (Da)
2.09
ALogP
8
HBA
6
HBD
175.3
PSA (Ų)
0.10
QED
2
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.64
Kd 1 meas. best 7.56
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 8.64 | 8.64 | 2.3 | 2 |
| Human immunodeficiency virus type 1 protease CHEMBL243 | Kd | 7.56 | 7.56 | 27.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | Ki | = | 2.3 | nM | 8.64 | Inhibition constant against HIV-1 Protease | 12459011 |
| Human immunodeficiency virus type 1 protease | Ki | = | 2.3 | nM | 8.64 | Inhibitory activity against purified HIV-1 protease expressed in Escherichia col... | 9748353 |
| Human immunodeficiency virus type 1 protease | Kd | = | 27.4 | nM | 7.56 | Equilibrium constant for the interaction between inhibitor and HIV-1 Protease | 12459011 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12459011 | 10.1021/jm0208370 | Human immunodeficiency virus type 1 protease | 4 |
| 9748353 | 10.1021/jm970777b | Human immunodeficiency virus type 1 protease | 2 |
Data from ChEMBL 36 via Core Engine