Compound Detail
CHEMBL372806
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CC(C)(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NN(Cc1ccccc1)C[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL372806 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IJSZWEWMVALCDK-MCGMGUOFSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
678.8
MW (Da)
4.61
ALogP
7
HBA
5
HBD
140.2
PSA (Ų)
0.13
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 7.75 | 7.75 | 18.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | Ki | = | 18.0 | nM | 7.75 | Inhibitory activity against HIV1 protease expressed in Escherichia coli in a flu... | 16335934 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16335934 | 10.1021/jm050790t | Human immunodeficiency virus type 1 protease | 1 |
| 16335934 | 10.1021/jm050790t | MT4 | 1 |
Data from ChEMBL 36 via Core Engine