Compound Detail
CHEMBL119335
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CNC(=O)c1cc2c(Oc3ccc(C(=O)CC(C)(O)c4ccc(Oc5cncc6sc(C(=O)NC)cc56)cc4)cc3)cncc2s1
Basic Information
| ChEMBL ID | CHEMBL119335 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YOQXZOXCSIXCPD-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
652.8
MW (Da)
6.69
ALogP
10
HBA
3
HBD
139.7
PSA (Ų)
0.14
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| E-selectin CHEMBL3890 | IC50 | 8.55 | 8.55 | 2.8 | 1 |
| Intercellular adhesion molecule 1 CHEMBL3070 | IC50 | 8.42 | 8.42 | 3.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| E-selectin | IC50 | = | 2.8 | nM | 8.55 | Inhibition of selectin E in human endothelial cells | 11585452 |
| Intercellular adhesion molecule 1 | IC50 | = | 3.8 | nM | 8.42 | Inhibition of intercellular adhesion molecule-1 (ICAM1) in human endothelial cel... | 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 |
Data from ChEMBL 36 via Core Engine