Compound Detail
CHEMBL465445
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COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)/C=C/c1ccc(O)c(O)c1)CC2
Basic Information
| ChEMBL ID | CHEMBL465445 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MTVBVFSGDINIEK-YLZBSDIZSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
519.5
MW (Da)
3.98
ALogP
8
HBA
3
HBD
123.5
PSA (Ų)
0.32
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.54
IC50 1 meas. best 6.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 6.54 | 6.54 | 290.0 | 1 |
| H9 CHEMBL614806 | EC50 | 6.54 | 6.54 | 290.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| H9 | EC50 | = | 290.0 | nM | 6.54 | Cytotoxicity against human H9 cells | 1919593 |
| Human immunodeficiency virus 1 | IC50 | = | 290.0 | nM | 6.54 | Antiviral activity against HIV1 HTLV-3B in human H9 cells after 3 days by p24 an... | 1919593 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1919593 | 10.1021/np50074a052 | Human immunodeficiency virus 1 | 1 |
| 1919593 | 10.1021/np50074a052 | H9 | 1 |
Data from ChEMBL 36 via Core Engine