Compound Detail
CHEMBL176379
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CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL176379 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BAEBYPQCCDXNPJ-TUHHRYBRSA-N |
1
Targets
7
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
532.7
MW (Da)
2.79
ALogP
7
HBA
2
HBD
114.4
PSA (Ų)
0.46
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 7 meas. best 8.56
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 8.56 | 7.37 | 2.8 | 7 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 2.754 | nM | 8.56 | Effective concentration of against HIV Wild Type (IIIB) strain | 15771427 |
| Human immunodeficiency virus 1 | EC50 | = | 30.9 | nM | 7.51 | Effective concentration against PI-Resistant HIV strain (M5) | 15771427 |
| Human immunodeficiency virus 1 | EC50 | = | 41.69 | nM | 7.38 | Effective concentration against PI-Resistant HIV strain (M4) | 15771427 |
| Human immunodeficiency virus 1 | EC50 | = | 47.86 | nM | 7.32 | Effective concentration against PI-Resistant HIV strain (M3) | 15771427 |
| Human immunodeficiency virus 1 | EC50 | = | 67.61 | nM | 7.17 | Effective concentration as average activity on mutant HIV panel (AVMUT) | 15771427 |
| Human immunodeficiency virus 1 | EC50 | = | 134.9 | nM | 6.87 | Effective concentration against PI-Resistant HIV strain (M2) | 15771427 |
| Human immunodeficiency virus 1 | EC50 | = | 165.96 | nM | 6.78 | 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