Compound Detail
CHEMBL116089
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Basic Information
| ChEMBL ID | CHEMBL116089 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KBOWMMZYYRZQQU-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
338.3
MW (Da)
4.21
ALogP
4
HBA
1
HBD
65.2
PSA (Ų)
0.78
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Intercellular adhesion molecule 1 CHEMBL3070 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
| E-selectin CHEMBL3890 | IC50 | 7.72 | 7.72 | 19.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 4.15 | 4.15 | 71000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Intercellular adhesion molecule 1 | IC50 | = | 13.0 | nM | 7.89 | Inhibition of intercellular adhesion molecule-1 (ICAM1) in human endothelial cel... | 11585452 |
| E-selectin | IC50 | = | 19.0 | nM | 7.72 | Inhibition of selectin E in human endothelial cells | 11585452 |
| ADMET | IC50 | = | 71000.0 | nM | 4.15 | Toxicity in HUVEC cell lysates. | 11585452 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11585452 | 10.1021/jm0101702 | E-selectin | 1 |
| 11585452 | 10.1021/jm0101702 | Intercellular adhesion molecule 1 | 1 |
| 11585452 | 10.1021/jm0101702 | Vascular cell adhesion protein 1 | 1 |
| 11585452 | 10.1021/jm0101702 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine