Compound Detail
CHEMBL436577
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
COc1cc(CN2C(=O)N(Cc3cccc(C(=O)Nc4ccccn4)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)cc(OC)c1
Basic Information
| ChEMBL ID | CHEMBL436577 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WCKIUOTZGKZJKC-DDLQZHSQSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
686.8
MW (Da)
5.73
ALogP
7
HBA
3
HBD
124.5
PSA (Ų)
0.15
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 9.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 9.07 | 9.07 | 0.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | Ki | = | 0.86 | nM | 9.07 | Affinity against HIV protease | 9406598 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9406598 | 10.1021/jm970288b | Human immunodeficiency virus type 1 protease | 2 |
| 9406598 | 10.1021/jm970288b | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine