Compound Detail
CHEMBL120800
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O=C1N(Cc2ccccc2)[C@H](Cc2ccccc2)[C@H](O)[C@H](O)[C@]23CC[C@H]([C@H](OCc4ccccc4)C2)N13
Basic Information
| ChEMBL ID | CHEMBL120800 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BIHUCLWSIWMAEN-BNORLHEKSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
498.6
MW (Da)
4.15
ALogP
4
HBA
2
HBD
73.2
PSA (Ų)
0.51
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 6.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 6.12 | 6.12 | 750.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | Ki | = | 750.0 | nM | 6.12 | 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