Compound Detail
CHEMBL263080
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Basic Information
| ChEMBL ID | CHEMBL263080 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PSKMZVNDTWWURQ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
287.4
MW (Da)
2.94
ALogP
5
HBA
1
HBD
68.9
PSA (Ų)
0.80
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| E-selectin CHEMBL3890 | IC50 | 6.18 | 6.18 | 660.0 | 1 |
| Intercellular adhesion molecule 1 CHEMBL3070 | IC50 | 5.64 | 5.64 | 2300.0 | 1 |
| Vascular cell adhesion protein 1 CHEMBL3735 | IC50 | 4.19 | 4.19 | 65000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| E-selectin | IC50 | = | 660.0 | nM | 6.18 | In vitro potency against TNF alpha induced expression of Selectin E on human vas... | 11300880 |
| Intercellular adhesion molecule 1 | IC50 | = | 2300.0 | nM | 5.64 | In vitro potency against TNF alpha induced expression of intercellular adhesion ... | 11300880 |
| Vascular cell adhesion protein 1 | IC50 | = | 65000.0 | nM | 4.19 | 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