Compound Detail
CHEMBL1161737
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COC(=O)/C=C/c1ccc(O[C@@H](C(=O)NC(=O)[C@@H](C)C(C)C)[C@H](O)[C@@H](O)[C@@H](O)C(=O)NC(=O)[C@@H](C)C(C)C)cc1
Basic Information
| ChEMBL ID | CHEMBL1161737 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NKJBMXWSEUUZIR-FGEBYAIDSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
564.6
MW (Da)
0.57
ALogP
10
HBA
5
HBD
188.6
PSA (Ų)
0.17
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 8.71
Ki 1 meas. best 10.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 10.05 | 10.05 | 0.1 | 1 |
| Human immunodeficiency virus type 1 protease CHEMBL243 | Kd | 8.71 | 8.71 | 1.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | Ki | = | 0.09 | nM | 10.05 | Inhibition constant for human immunodeficiency virus type 1 protease | 15537350 |
| Human immunodeficiency virus type 1 protease | Kd | = | 1.95 | nM | 8.71 | Binding affinity for human immunodeficiency virus type 1 protease | 15537350 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15537350 | 10.1021/jm0499110 | Human immunodeficiency virus type 1 protease | 4 |
| 15537350 | 10.1021/jm0499110 | MT4 | 1 |
Data from ChEMBL 36 via Core Engine