Compound Detail
CHEMBL1928613
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COc1cc2c(c3oc4ccc(Br)cc4c(=O)c13)[C@@H](OC(=O)C13CCC(C)(C(=O)O1)C3(C)C)[C@@H](OC(=O)C13CCC(C)(C(=O)O1)C3(C)C)C(C)(C)O2
Basic Information
| ChEMBL ID | CHEMBL1928613 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DMUQKSJFJCWSDW-AHJTXCDRSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
781.6
MW (Da)
6.63
ALogP
12
HBA
0
HBD
153.9
PSA (Ų)
0.16
QED
3
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.83
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 5.83 | 5.83 | 1470.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 1470.0 | nM | 5.83 | Antiviral activity against wild type HIV1 NL4-3 infected in human TZM-bl cells a... | 22063755 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22063755 | 10.1016/j.ejmech.2011.10.025 | Human immunodeficiency virus 1 | 1 |
| 22063755 | 10.1016/j.ejmech.2011.10.025 | ADMET | 1 |
| 22063755 | 10.1016/j.ejmech.2011.10.025 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine