Compound Detail
CHEMBL380741
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CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(OCc2cncs2)cc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc2c(c1)OCO2
Basic Information
| ChEMBL ID | CHEMBL380741 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UBFLWHAPECXDBH-JIPUOCAHSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
689.8
MW (Da)
3.56
ALogP
12
HBA
2
HBD
155.0
PSA (Ų)
0.26
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MT4 CHEMBL388 | IC50 | 8.72 | 8.5033 | 1.9 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MT4 | IC50 | = | 1.9 | nM | 8.72 | Antiviral activity against HIV1 HXB2 in MT4 cells | 16458505 |
| MT4 | IC50 | = | 2.5 | nM | 8.6 | Antiviral activity against HIV1 EP13 in MT4 cells | 16458505 |
| MT4 | IC50 | = | 6.5 | nM | 8.19 | Antiviral activity against HIV D545701 in MT4 cells | 16458505 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16458505 | 10.1016/j.bmcl.2006.01.035 | MT4 | 3 |
Data from ChEMBL 36 via Core Engine