Compound Detail
CHEMBL6830
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Basic Information
| ChEMBL ID | CHEMBL6830 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QFOXETVRYKJOAL-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
314.4
MW (Da)
4.16
ALogP
4
HBA
1
HBD
56.0
PSA (Ų)
0.79
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| E-selectin CHEMBL3890 | IC50 | 7.37 | 7.37 | 43.0 | 1 |
| Intercellular adhesion molecule 1 CHEMBL3070 | IC50 | 7.27 | 7.27 | 54.0 | 1 |
| Vascular cell adhesion protein 1 CHEMBL3735 | IC50 | 6.11 | 6.11 | 770.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| E-selectin | IC50 | = | 43.0 | nM | 7.37 | In vitro potency against TNF alpha induced expression of Selectin E on human vas... | 11300880 |
| Intercellular adhesion molecule 1 | IC50 | = | 54.0 | nM | 7.27 | In vitro potency against TNF alpha induced expression of intercellular adhesion ... | 11300880 |
| Vascular cell adhesion protein 1 | IC50 | = | 770.0 | nM | 6.11 | In vitro potency against TNF alpha induced expression of VCAM-1 on human vascula... | 11300880 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11300880 | 10.1021/jm000452m | E-selectin | 1 |
| 11300880 | 10.1021/jm000452m | Intercellular adhesion molecule 1 | 1 |
| 11300880 | 10.1021/jm000452m | Vascular cell adhesion protein 1 | 1 |
| 11300880 | 10.1021/jm000452m | ADMET | 1 |
Data from ChEMBL 36 via Core Engine