Compound Detail
CHEMBL381168
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COC(=O)N[C@H](C(=O)NN(Cc1cccc(-c2ccccn2)c1)C[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)C(C)(C)C
Basic Information
| ChEMBL ID | CHEMBL381168 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XCLYWAPLEQAIEX-NGXTUNLOSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
679.8
MW (Da)
4.10
ALogP
8
HBA
5
HBD
153.1
PSA (Ų)
0.14
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 7.82 | 7.82 | 15.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | Ki | = | 15.0 | nM | 7.82 | Inhibition of HIV1 protease | 16509598 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16509598 | 10.1021/jm051239z | Human immunodeficiency virus type 1 protease | 1 |
| 16509598 | 10.1021/jm051239z | Human immunodeficiency virus 1 | 1 |
| 16509598 | 10.1021/jm051239z | MT4 | 1 |
Data from ChEMBL 36 via Core Engine