Compound Detail
CHEMBL366784
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CC(=O)c1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)cc1
Basic Information
| ChEMBL ID | CHEMBL366784 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PLWQGIYNVJSLHC-AJIIGFCHSA-N |
1
Targets
6
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
574.7
MW (Da)
3.00
ALogP
8
HBA
2
HBD
131.5
PSA (Ų)
0.37
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 8.71
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 8.71 | 8.0033 | 1.9 | 6 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 1.95 | nM | 8.71 | Effective concentration of against HIV Wild Type (IIIB) strain | 15771427 |
| Human immunodeficiency virus 1 | EC50 | = | 6.026 | nM | 8.22 | Effective concentration against PI-Resistant HIV strain (M3) | 15771427 |
| Human immunodeficiency virus 1 | EC50 | = | 11.75 | nM | 7.93 | Effective concentration against PI-Resistant HIV strain (M5) | 15771427 |
| Human immunodeficiency virus 1 | EC50 | = | 13.8 | nM | 7.86 | Effective concentration as average activity on mutant HIV panel (AVMUT) | 15771427 |
| Human immunodeficiency virus 1 | EC50 | = | 15.85 | nM | 7.8 | Effective concentration against PI-Resistant HIV strain (M2) | 15771427 |
| Human immunodeficiency virus 1 | EC50 | = | 31.62 | nM | 7.5 | 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