Compound Detail
CHEMBL1821989
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O=C(O)/C=C/[C@H]1[C@@H]2C=C[C@@H]3[C@H]1C[C@H]1[C@H](CCCCCc4ccc5c(c4)OCO5)[C@H]2[C@@H]31
Basic Information
| ChEMBL ID | CHEMBL1821989 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JEVKBOABRNPNLG-VLZOBNMESA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
406.5
MW (Da)
5.09
ALogP
3
HBA
1
HBD
55.8
PSA (Ų)
0.37
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nitric oxide synthase, inducible CHEMBL3464 | IC50 | 4.4 | 4.4 | 39560.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nitric oxide synthase, inducible | IC50 | = | 39560.0 | nM | 4.4 | Inhibition of iNOS in mouse RAW264.7 cells assessed as anti-inflammatory activit... | 21846089 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21846089 | 10.1021/np200279r | Nitric oxide synthase, inducible | 2 |
Data from ChEMBL 36 via Core Engine