Compound Detail
CHEMBL437756
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COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)OC[C@@H]3C=C[C@H](n5cc(C)c(=O)[nH]c5=O)O3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
Basic Information
| ChEMBL ID | CHEMBL437756 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FTOPQJQSAJKUPH-YBVBMLSOSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
663.6
MW (Da)
2.46
ALogP
13
HBA
2
HBD
174.9
PSA (Ų)
0.27
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.26
IC50 1 meas. best 4.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 5.26 | 5.26 | 5460.0 | 1 |
| C8166 CHEMBL614533 | IC50 | 4.17 | 4.17 | 68150.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 5460.0 | nM | 5.26 | Antiviral activity against HIV1 in C8166 cells assessed as inhibition of syncyti... | 17317161 |
| C8166 | IC50 | = | 68150.0 | nM | 4.17 | Cytotoxicity against C8166 cells assessed as reduction in total cell number | 17317161 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17317161 | 10.1016/j.bmcl.2006.11.070 | C8166 | 1 |
| 17317161 | 10.1016/j.bmcl.2006.11.070 | Human immunodeficiency virus 1 | 1 |
| 17317161 | 10.1016/j.bmcl.2006.11.070 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine