Compound Detail
CHEMBL402653
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COc1cc([C@@H]2OC[C@@H]3[C@H]2CO[C@H]3c2cc(OC)c(O)c(OC)c2)cc(OC)c1O
Basic Information
| ChEMBL ID | CHEMBL402653 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KOWMJRJXZMEZLD-WRMVBYCNSA-N |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names
Molecular Properties
418.4
MW (Da)
3.21
ALogP
8
HBA
2
HBD
95.8
PSA (Ų)
0.74
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 5.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| XF498 CHEMBL613533 | IC50 | 5.05 | 5.05 | 8820.0 | 1 |
| BV-2 CHEMBL614781 | IC50 | 4.87 | 4.87 | 13480.0 | 1 |
| SK-MEL-2 CHEMBL614917 | IC50 | 4.84 | 4.84 | 14470.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.56 | 4.4533 | 27530.0 | 3 |
| RAW264.7 CHEMBL612557 | IC50 | 4.34 | 4.34 | 45600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| XF498 | IC50 | = | 8820.0 | nM | 5.05 | Anticancer activity against human XF498 cells by SRB assay | 21420296 |
| BV-2 | IC50 | = | 13480.0 | nM | 4.87 | Antiinflammatory activity in mouse BV2 cells assessed as inhibition of lipopolys... | 21420296 |
| SK-MEL-2 | IC50 | = | 14470.0 | nM | 4.84 | Anticancer activity against human SK-MEL-2 cells by SRB assay | 21420296 |
| NON-PROTEIN TARGET | IC50 | = | 27530.0 | nM | 4.56 | Antineuroinflammatory activity in mouse BV2 cells assessed as inhibition of LPS-... | 26774654 |
| NON-PROTEIN TARGET | IC50 | = | 39870.0 | nM | 4.4 | Antiinflammatory activity in human neutrophils assessed as inhibition of formyl-... | 18211005 |
| NON-PROTEIN TARGET | IC50 | = | 40200.0 | nM | 4.4 | Antiinflammatory activity in human neutrophils assessed as inhibition of fMLP/cy... | 18817445 |
| RAW264.7 | IC50 | = | 45600.0 | nM | 4.34 | Inhibition of LPS-induced NO production in mouse RAW264.7 cells after 24 hrs by ... | 24963714 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11000034 | 10.1021/np000084p | Unchecked | 4 |
| 25479772 | 10.1016/j.bmcl.2014.11.045 | HUVEC | 3 |
| 18211005 | 10.1021/np070594k | NON-PROTEIN TARGET | 2 |
| 18817445 | 10.1021/np8004503 | NON-PROTEIN TARGET | 2 |
| 25479772 | 10.1016/j.bmcl.2014.11.045 | Forkhead box protein O3 | 2 |
| 24963714 | 10.1021/np400831p | RAW264.7 | 2 |
| 11421741 | 10.1021/np010037c | Plasmodium falciparum | 1 |
| 21420296 | 10.1016/j.bmcl.2011.02.104 | BV-2 | 1 |
| 21420296 | 10.1016/j.bmcl.2011.02.104 | A549 | 1 |
| 21420296 | 10.1016/j.bmcl.2011.02.104 | SK-MEL-2 | 1 |
| 21420296 | 10.1016/j.bmcl.2011.02.104 | XF498 | 1 |
| 21420296 | 10.1016/j.bmcl.2011.02.104 | SK-OV-3 | 1 |
| 26774654 | 10.1016/j.bmcl.2016.01.008 | ADMET | 1 |
| 26774654 | 10.1016/j.bmcl.2016.01.008 | NON-PROTEIN TARGET | 1 |
| 28911817 | 10.1016/j.bmcl.2017.08.047 | BV-2 | 1 |
Data from ChEMBL 36 via Core Engine