Compound Detail
CHEMBL175231
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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(N)cc1
Basic Information
| ChEMBL ID | CHEMBL175231 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CJBJHOAVZSMMDJ-OAQXCZEZSA-N |
1
Targets
7
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
547.7
MW (Da)
2.38
ALogP
8
HBA
3
HBD
140.4
PSA (Ų)
0.36
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 7 meas. best 7.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 7.97 | 7.5786 | 10.7 | 7 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 10.72 | nM | 7.97 | Effective concentration of against HIV Wild Type (IIIB) strain | 15771427 |
| Human immunodeficiency virus 1 | EC50 | = | 21.38 | nM | 7.67 | Effective concentration against PI-Resistant HIV strain (M3) | 15771427 |
| Human immunodeficiency virus 1 | EC50 | = | 21.38 | nM | 7.67 | Effective concentration against PI-Resistant HIV strain (M4) | 15771427 |
| Human immunodeficiency virus 1 | EC50 | = | 26.3 | nM | 7.58 | Effective concentration against PI-Resistant HIV strain (M5) | 15771427 |
| Human immunodeficiency virus 1 | EC50 | = | 30.9 | nM | 7.51 | Effective concentration as average activity on mutant HIV panel (AVMUT) | 15771427 |
| Human immunodeficiency virus 1 | EC50 | = | 37.15 | nM | 7.43 | Effective concentration against PI-Resistant HIV strain (M1) | 15771427 |
| Human immunodeficiency virus 1 | EC50 | = | 60.26 | nM | 7.22 | Effective concentration against PI-Resistant HIV strain (M2) | 15771427 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15771427 | 10.1021/jm049560p | Human immunodeficiency virus 1 | 7 |
Data from ChEMBL 36 via Core Engine