Compound Detail
CHEMBL333101
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O=C1N(Cc2ccc3[nH]ncc3c2)[C@H](Cc2ccccc2)[C@H](O)[C@H](O)[C@]23CC[C@H]([C@H](OCc4ccccc4)C2)N13
Basic Information
| ChEMBL ID | CHEMBL333101 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GXHKBYHBPCOSML-KAHMAFICSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
538.6
MW (Da)
4.02
ALogP
5
HBA
3
HBD
101.9
PSA (Ų)
0.33
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 8.05 | 8.05 | 9.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | Ki | = | 9.0 | nM | 8.05 | Compound was tested for the inhibition of HIV-1 protease by assaying the cleavag... | 9934481 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9934481 | 10.1016/s0960-894x(98)00659-3 | Human immunodeficiency virus type 1 protease | 1 |
Data from ChEMBL 36 via Core Engine