Compound Detail
CHEMBL485874
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O=C1CC[C@]23Oc4ccc(O)c5c4[C@](Oc4cccc1c42)(O3)[C@@H]1O[C@@H]1[C@@H]5O
Basic Information
| ChEMBL ID | CHEMBL485874 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KMEFIGLUOCJXJM-WAPOTWQKSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
366.3
MW (Da)
1.99
ALogP
7
HBA
2
HBD
97.8
PSA (Ų)
0.69
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.93
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| BV-2 CHEMBL614781 | IC50 | 4.93 | 4.93 | 11700.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.12 | 4.095 | 76200.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| BV-2 | IC50 | = | 11700.0 | nM | 4.93 | Inhibition of LPS-induced nitric oxide production in mouse BV2 cells pretreated ... | 27592135 |
| NON-PROTEIN TARGET | IC50 | = | 76200.0 | nM | 4.12 | Cytotoxicity against human A549 cells assessed as decrease in cell viability aft... | 27560695 |
| NON-PROTEIN TARGET | IC50 | = | 86000.0 | nM | 4.07 | Cytotoxicity against HEK293T cells assessed as decrease in cell viability after ... | 27560695 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27592135 | 10.1016/j.bmcl.2016.08.019 | NON-PROTEIN TARGET | 5 |
| 27560695 | 10.1021/acs.jnatprod.6b00639 | NON-PROTEIN TARGET | 5 |
| 18479163 | 10.1021/np800034g | Bursaphelenchus xylophilus | 4 |
| 27592135 | 10.1016/j.bmcl.2016.08.019 | BV-2 | 1 |
Data from ChEMBL 36 via Core Engine