Compound Detail
CHEMBL177418
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
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(O)cc1
Basic Information
| ChEMBL ID | CHEMBL177418 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AWXJXWBYUSJFKS-HEXNFIEUSA-N |
1
Targets
7
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
548.7
MW (Da)
2.50
ALogP
8
HBA
3
HBD
134.6
PSA (Ų)
0.39
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 7 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 8.22 | 8.0771 | 6.0 | 7 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 6.026 | nM | 8.22 | Effective concentration against PI-Resistant HIV strain (M3) | 15771427 |
| Human immunodeficiency virus 1 | EC50 | = | 6.026 | nM | 8.22 | Effective concentration against PI-Resistant HIV strain (M4) | 15771427 |
| Human immunodeficiency virus 1 | EC50 | = | 6.166 | nM | 8.21 | Effective concentration against PI-Resistant HIV strain (M5) | 15771427 |
| Human immunodeficiency virus 1 | EC50 | = | 6.31 | nM | 8.2 | Effective concentration of against HIV Wild Type (IIIB) strain | 15771427 |
| Human immunodeficiency virus 1 | EC50 | = | 8.71 | nM | 8.06 | Effective concentration as average activity on mutant HIV panel (AVMUT) | 15771427 |
| Human immunodeficiency virus 1 | EC50 | = | 10.0 | nM | 8.0 | Effective concentration against PI-Resistant HIV strain (M2) | 15771427 |
| Human immunodeficiency virus 1 | EC50 | = | 23.44 | nM | 7.63 | Effective concentration against PI-Resistant HIV strain (M1) | 15771427 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15771427 | 10.1021/jm049560p | Human immunodeficiency virus 1 | 7 |
Data from ChEMBL 36 via Core Engine