Compound Detail
CHEMBL1096417
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CCCNc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@@H](C)[C@H](C)OC2=O
Basic Information
| ChEMBL ID | CHEMBL1096417 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BBGXOWNNRZIFHR-XCYGIPCCSA-N |
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
2
Publications
0
Known Names
Molecular Properties
403.5
MW (Da)
2.66
ALogP
7
HBA
4
HBD
116.1
PSA (Ų)
0.57
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| THP-1 CHEMBL614245 | IC50 | 7.58 | 7.58 | 26.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | - | % | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| THP-1 | IC50 | = | 26.0 | nM | 7.58 | Antiinflammatory activity in human THP1 cells assessed as inhibition of LPS-indu... | 20399648 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20399648 | 10.1016/j.bmcl.2010.03.087 | THP-1 | 1 |
| 20399648 | 10.1016/j.bmcl.2010.03.087 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine