Compound Detail
CHEMBL83406
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COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)C(F)(F)F)CC2
Basic Information
| ChEMBL ID | CHEMBL83406 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MCHADYPYCJQLMV-AWEZNQCLSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
15
Publications
0
Known Names
Molecular Properties
453.4
MW (Da)
3.41
ALogP
6
HBA
1
HBD
83.1
PSA (Ų)
0.75
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 8.06
IC50 1 meas. best 8.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 8.18 | 8.18 | 6.6 | 1 |
| H9 CHEMBL614806 | EC50 | 8.06 | 8.06 | 8.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | IC50 | = | 6.6 | nM | 8.18 | Antiviral activity against HIV1 HTLV-3B in human H9 cells after 3 days by p24 an... | 1919593 |
| H9 | EC50 | = | 8.8 | nM | 8.06 | Cytotoxicity against human H9 cells | 1919593 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1956052 | 10.1021/jm00115a026 | Tubulin | 4 |
| 7241524 | 10.1021/jm00137a031 | Mus musculus | 3 |
| 7265112 | 10.1021/jm00135a005 | Mus musculus | 2 |
| 1956052 | 10.1021/jm00115a026 | J774 | 2 |
| 1956052 | 10.1021/jm00115a026 | P388 | 2 |
| 7241524 | 10.1021/jm00137a031 | No relevant target | 1 |
| 7265112 | 10.1021/jm00135a005 | P388 | 1 |
| 7265112 | 10.1021/jm00135a005 | Tubulin | 1 |
| 1956052 | 10.1021/jm00115a026 | J774.2 | 1 |
| 1956052 | 10.1021/jm00115a026 | ADMET | 1 |
| 1956052 | 10.1021/jm00115a026 | No relevant target | 1 |
| 7265111 | 10.1021/jm00135a004 | No relevant target | 1 |
| 7265111 | 10.1021/jm00135a004 | P388 | 1 |
| 1919593 | 10.1021/np50074a052 | Human immunodeficiency virus 1 | 1 |
| 1919593 | 10.1021/np50074a052 | H9 | 1 |
Data from ChEMBL 36 via Core Engine