Compound Detail
CHEMBL443626
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Oc1cc(O)cc(Oc2c(O)cc(O)c3c2Oc2c(cc(O)c(-c4c(O)cc5c(c4O)Oc4c(Oc6cc(O)cc(O)c6)c(O)cc(O)c4O5)c2O)O3)c1
Basic Information
| ChEMBL ID | CHEMBL443626 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FHYNTHBAMAEFJB-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
742.5
MW (Da)
7.20
ALogP
18
HBA
12
HBD
298.1
PSA (Ų)
0.08
QED
4
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.79
EC50 1 meas. best 6.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247 | EC50 | 6.29 | 6.29 | 510.0 | 1 |
| Beta-secretase 1 CHEMBL4822 | IC50 | 5.79 | 5.79 | 1620.0 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 5.34 | 5.34 | 4590.0 | 1 |
| Protease CHEMBL2366517 | IC50 | 4.09 | 4.09 | 81500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 reverse transcriptase | EC50 | = | 510.0 | nM | 6.29 | Inhibition of HIV1 3B reverse transcriptase activity | 18693022 |
| Beta-secretase 1 | IC50 | = | 1620.0 | nM | 5.79 | Inhibition of BACE1 (unknown origin) | 33984802 |
| Acetylcholinesterase | IC50 | = | 4590.0 | nM | 5.34 | Inhibition of AChE (unknown origin) | 33984802 |
| Protease | IC50 | = | 81500.0 | nM | 4.09 | Inhibition of HIV1 3B recombinant protease | 18693022 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18693022 | 10.1016/j.bmc.2008.07.078 | Human immunodeficiency virus type 1 reverse transcriptase | 1 |
| 18693022 | 10.1016/j.bmc.2008.07.078 | Protease | 1 |
| 33984802 | 10.1016/j.ejmech.2021.113492 | Acetylcholinesterase | 1 |
| 33984802 | 10.1016/j.ejmech.2021.113492 | Beta-secretase 1 | 1 |
Data from ChEMBL 36 via Core Engine