Compound Detail
CHEMBL1161741
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CC(C)[C@H](C)C(=O)NC(=O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](Oc1ccc(C2=C(O)C(=O)CCC2)cc1)C(=O)NC(=O)[C@@H](C)C(C)C
Basic Information
| ChEMBL ID | CHEMBL1161741 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IXWGICLYPDYNRP-BFDWOWDRSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
590.7
MW (Da)
1.41
ALogP
10
HBA
6
HBD
199.6
PSA (Ų)
0.21
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 7.76
Ki 1 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 9.52 | 9.52 | 0.3 | 1 |
| Human immunodeficiency virus type 1 protease CHEMBL243 | Kd | 7.76 | 7.76 | 17.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | Ki | = | 0.3 | nM | 9.52 | Inhibition constant for human immunodeficiency virus type 1 protease | 15537350 |
| Human immunodeficiency virus type 1 protease | Kd | = | 17.5 | nM | 7.76 | 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