Compound Detail
CHEMBL1097413
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C[C@@H]1/C=C\C(=O)[C@@H](O)[C@@H](O)C/C=C/c2cc(NCc3ccccc3)cc(O)c2C(=O)O[C@H]1C
Basic Information
| ChEMBL ID | CHEMBL1097413 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VJNXZGWDKPVJJI-SORXNQRVSA-N |
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
2
Publications
0
Known Names
Molecular Properties
451.5
MW (Da)
3.45
ALogP
7
HBA
4
HBD
116.1
PSA (Ų)
0.53
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| THP-1 CHEMBL614245 | IC50 | 5.9 | 5.9 | 1251.0 | 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 | = | 1251.0 | nM | 5.9 | 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