Compound Detail
CHEMBL1208903
ISOGINKGETIN Enter ChEMBL ID:
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COc1ccc(-c2cc(=O)c3c(O)cc(O)c(-c4cc(-c5cc(=O)c6c(O)cc(O)cc6o5)ccc4OC)c3o2)cc1
Basic Information
| ChEMBL ID | CHEMBL1208903 |
| Name | ISOGINKGETIN |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HUOOMAOYXQFIDQ-UHFFFAOYSA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
17
Publications
0
Known Names
Molecular Properties
566.5
MW (Da)
5.74
ALogP
10
HBA
4
HBD
159.8
PSA (Ų)
0.20
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.72
EC50 1 meas. best 5.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leishmania donovani CHEMBL367 | IC50 | 5.72 | 5.72 | 1900.0 | 1 |
| Beta-secretase 1 CHEMBL4822 | IC50 | 5.52 | 5.52 | 3010.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 5.29 | 5.29 | 5180.0 | 1 |
| Amyloid-beta precursor protein CHEMBL2487 | IC50 | 5.0 | 5.0 | 10100.0 | 1 |
| L6 CHEMBL614793 | IC50 | 4.96 | 4.96 | 11000.0 | 1 |
| SARS-CoV-2 CHEMBL4303835 | IC50 | 4.64 | 4.64 | 22810.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leishmania donovani | IC50 | = | 1900.0 | nM | 5.72 | Antimicrobial activity against axenically grown Leishmania donovani amastigotes | 22989363 |
| Beta-secretase 1 | IC50 | = | 3010.0 | nM | 5.52 | Inhibition of BACE1 after 60 mins by FRET assay | 20598535 |
| NON-PROTEIN TARGET | EC50 | = | 5180.0 | nM | 5.29 | Neuroprotective activity against 0.1 uM amyloid beta 42-induced toxicity in rat ... | 26004578 |
| Amyloid-beta precursor protein | IC50 | = | 10100.0 | nM | 5.0 | Inhibition of human amyloid beta (1 to 40) assessed as reduction in aggregation ... | 31138471 |
| L6 | IC50 | = | 11000.0 | nM | 4.96 | Cytotoxicity against rat L6 cells | 22989363 |
| SARS-CoV-2 | IC50 | = | 22810.0 | nM | 4.64 | Antiviral activity against SARS-CoV-2 infected in african green monkey Vero E6 c... | 36965227 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36700552 | 10.1021/acs.jnatprod.2c00959 | HCT-116 | 27 |
| 36700552 | 10.1021/acs.jnatprod.2c00959 | Unchecked | 13 |
| 35235336 | 10.1021/acs.jmedchem.1c01654 | U2OS | 5 |
| 36700552 | 10.1021/acs.jnatprod.2c00959 | Cellular tumor antigen p53 | 2 |
| 26004578 | 10.1016/j.bmcl.2015.04.106 | NON-PROTEIN TARGET | 2 |
| 36965227 | 10.1016/j.ejmech.2023.115292 | SARS-CoV-2 | 1 |
| 20598535 | 10.1016/j.bmcl.2010.06.021 | Beta-secretase 1 | 1 |
| 36700552 | 10.1021/acs.jnatprod.2c00959 | SW-620 | 1 |
| 36700552 | 10.1021/acs.jnatprod.2c00959 | HT-29 | 1 |
| 36700552 | 10.1021/acs.jnatprod.2c00959 | LoVo | 1 |
| 36700552 | 10.1021/acs.jnatprod.2c00959 | RKO | 1 |
| 31138471 | 10.1016/j.bmcl.2019.05.020 | Amyloid-beta precursor protein | 1 |
| 23571415 | 10.1124/mol.112.084152 | Solute carrier organic anion transporter family member 1B1 | 1 |
| 23571415 | 10.1124/mol.112.084152 | Solute carrier organic anion transporter family member 1B3 | 1 |
| 22989363 | 10.1021/jm301172v | Leishmania donovani | 1 |
| 22989363 | 10.1021/jm301172v | ADMET | 1 |
| 22989363 | 10.1021/jm301172v | L6 | 1 |
Data from ChEMBL 36 via Core Engine