Compound Detail
CHEMBL558110
CINERIN D Enter ChEMBL ID:
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C=CCC1=C[C@@]2(OC)C(=O)[C@](OC)([C@H](c3cc(OC)c4c(c3)OCO4)[C@H]2C)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL558110 |
| Name | CINERIN D |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XLIOFFLNGANYEP-RDKBRGHYSA-N |
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
402.4
MW (Da)
2.37
ALogP
7
HBA
1
HBD
83.5
PSA (Ų)
0.73
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 5.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.18 | 4.9833 | 6600.0 | 3 |
| Unchecked CHEMBL612545 | IC50 | 5.05 | 5.05 | 8840.0 | 1 |
| Prostaglandin G/H synthase 2 CHEMBL4102 | IC50 | 4.04 | 4.04 | 92100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 6600.0 | nM | 5.18 | Antiplatelet activity in rabbit platelets assessed as inhibition of PAF-induced ... | 19548690 |
| NON-PROTEIN TARGET | IC50 | = | 6630.0 | nM | 5.18 | Antiplatelet activity in rabbit platelets assessed as inhibition of platelet act... | 19880317 |
| Unchecked | IC50 | = | 8840.0 | nM | 5.05 | Inhibition of potato LOX-5 assessed as inhibition of hydroperoxide production af... | 19880317 |
| NON-PROTEIN TARGET | IC50 | = | 25600.0 | nM | 4.59 | Antiplatelet activity in rabbit platelets assessed as inhibition of arachidonic ... | 19880317 |
| Prostaglandin G/H synthase 2 | IC50 | = | 92100.0 | nM | 4.04 | Inhibition of ovine COX-2 assessed as inhibition of transformation of AA to PGH2... | 19880317 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19548690 | 10.1021/np9000569 | Mycobacterium tuberculosis | 3 |
| 19548690 | 10.1021/np9000569 | Salmonella enterica subsp. enterica | 3 |
| 19880317 | 10.1016/j.bmcl.2009.10.069 | NON-PROTEIN TARGET | 3 |
| 19548690 | 10.1021/np9000569 | NON-PROTEIN TARGET | 2 |
| 19880317 | 10.1016/j.bmcl.2009.10.069 | Unchecked | 2 |
| 19548690 | 10.1021/np9000569 | Staphylococcus aureus | 1 |
| 19548690 | 10.1021/np9000569 | Enterococcus faecalis | 1 |
| 19548690 | 10.1021/np9000569 | Escherichia coli | 1 |
| 19880317 | 10.1016/j.bmcl.2009.10.069 | Prostaglandin G/H synthase 1 | 1 |
| 19880317 | 10.1016/j.bmcl.2009.10.069 | Prostaglandin G/H synthase 2 | 1 |
Data from ChEMBL 36 via Core Engine