Compound Detail
CHEMBL177470
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CC(C)(CCCN)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc2c(c1)OCO2
Basic Information
| ChEMBL ID | CHEMBL177470 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VBKYKUHUVHNPMS-KTJDEMTHSA-N |
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
633.8
MW (Da)
2.63
ALogP
10
HBA
3
HBD
158.9
PSA (Ų)
0.28
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.43
Ki 1 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MT4 CHEMBL388 | IC50 | 6.43 | 6.28 | 370.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MT4 | IC50 | = | 370.0 | nM | 6.43 | Antiviral activity against wild-type HIV virus (HXB2) in MT-4 cell line | 15013001 |
| MT4 | IC50 | = | 540.0 | nM | 6.27 | Antiviral activity against PI resistant virus EP13 in MT-4 cell line | 15013001 |
| MT4 | IC50 | = | 730.0 | nM | 6.14 | Antiviral activity against PI resistant virus D545701 in MT-4 cell line | 15013001 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15013001 | 10.1016/j.bmcl.2003.12.008 | MT4 | 3 |
| 15013001 | 10.1016/j.bmcl.2003.12.008 | Human immunodeficiency virus type 1 protease | 1 |
Data from ChEMBL 36 via Core Engine