Compound Detail
CHEMBL413991
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Basic Information
| ChEMBL ID | CHEMBL413991 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YJXKBHCATWSLFQ-BMSLLPBFSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
386.4
MW (Da)
2.84
ALogP
7
HBA
2
HBD
94.5
PSA (Ų)
0.56
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.71
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neutrophil CHEMBL613710 | IC50 | 4.71 | 4.71 | 19300.0 | 1 |
| Hep 3B2 CHEMBL4296437 | IC50 | 4.14 | 4.14 | 72800.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.05 | 4.05 | 88700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neutrophil | IC50 | = | 19300.0 | nM | 4.71 | Antiinflammatory activity in human neutrophils assessed as fMLP-induced superoxi... | 17822293 |
| Hep 3B2 | IC50 | = | 72800.0 | nM | 4.14 | Cytotoxicity against human Hep3B cells assessed as decrease in cell viability af... | 29567344 |
| HepG2 | IC50 | = | 88700.0 | nM | 4.05 | Cytotoxicity against human HepG2 cells assessed as decrease in cell viability af... | 29567344 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17822293 | 10.1021/np070186g | Neutrophil | 1 |
| 29567344 | 10.1016/j.bmcl.2018.03.043 | Hep 3B2 | 1 |
| 29567344 | 10.1016/j.bmcl.2018.03.043 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine