Compound Detail
CHEMBL570978
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C=CCC1=C[C@@]2(CC=C)[C@H](C)[C@@H](c3ccc4c(c3)OCO4)C(C1=O)[C@@H]2O
Basic Information
| ChEMBL ID | CHEMBL570978 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IELYWLBCFOCUNW-KUXMWZRESA-N |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
352.4
MW (Da)
3.77
ALogP
4
HBA
1
HBD
55.8
PSA (Ų)
0.82
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.79
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.79 | 5.3367 | 1610.0 | 3 |
| Prostaglandin G/H synthase 1 CHEMBL2949 | IC50 | 4.74 | 4.74 | 18200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 1610.0 | nM | 5.79 | Antiplatelet activity in rabbit platelets assessed as inhibition of platelet act... | 19880317 |
| NON-PROTEIN TARGET | IC50 | = | 2620.0 | nM | 5.58 | Antiplatelet activity in rabbit platelets assessed as inhibition of arachidonic ... | 19880317 |
| Prostaglandin G/H synthase 1 | IC50 | = | 18200.0 | nM | 4.74 | Inhibition of ovine COX-1 assessed as inhibition of transformation of AA to PGH2... | 19880317 |
| NON-PROTEIN TARGET | IC50 | = | 23100.0 | nM | 4.64 | Antiplatelet activity in rabbit platelets assessed as inhibition of adenosin 5'-... | 19880317 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19880317 | 10.1016/j.bmcl.2009.10.069 | NON-PROTEIN TARGET | 3 |
| 19880317 | 10.1016/j.bmcl.2009.10.069 | Unchecked | 2 |
| 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