Compound Detail
CHEMBL269075
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Basic Information
| ChEMBL ID | CHEMBL269075 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YLPWORNATWTQBL-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
330.4
MW (Da)
4.05
ALogP
5
HBA
1
HBD
51.2
PSA (Ų)
0.73
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| E-selectin CHEMBL3890 | IC50 | 7.06 | 7.06 | 88.0 | 1 |
| Intercellular adhesion molecule 1 CHEMBL3070 | IC50 | 6.77 | 6.77 | 170.0 | 1 |
| Vascular cell adhesion protein 1 CHEMBL3735 | IC50 | 4.68 | 4.68 | 21000.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 4.28 | 4.28 | 52000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| E-selectin | IC50 | = | 88.0 | nM | 7.06 | In vitro potency against TNF alpha induced expression of Selectin E on human vas... | 11300880 |
| Intercellular adhesion molecule 1 | IC50 | = | 170.0 | nM | 6.77 | In vitro potency against TNF alpha induced expression of intercellular adhesion ... | 11300880 |
| Vascular cell adhesion protein 1 | IC50 | = | 21000.0 | nM | 4.68 | In vitro potency against TNF alpha induced expression of VCAM-1 on human vascula... | 11300880 |
| ADMET | IC50 | = | 52000.0 | nM | 4.28 | In vitro cellular toxicity against human umbilical vein endothelial cells (HUVEC... | 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