Compound Detail
CHEMBL324133
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Basic Information
| ChEMBL ID | CHEMBL324133 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZXOSIYOENCSTPW-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
332.8
MW (Da)
4.44
ALogP
4
HBA
0
HBD
42.4
PSA (Ų)
0.71
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CDK8/Cyclin C CHEMBL3038474 | IC50 | 7.12 | 7.12 | 75.0 | 1 |
| E-selectin CHEMBL3890 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| Vascular cell adhesion protein 1 CHEMBL3735 | IC50 | 6.89 | 6.89 | 130.0 | 1 |
| Intercellular adhesion molecule 1 CHEMBL3070 | IC50 | 6.75 | 6.75 | 180.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CDK8/Cyclin C | IC50 | = | 75.0 | nM | 7.12 | Inhibition of full length human recombinant His-tagged CDK8/Cyclin C expressed i... | 26985305 |
| E-selectin | IC50 | = | 100.0 | nM | 7.0 | Inhibition of selectin E in human endothelial cells | 11585452 |
| Vascular cell adhesion protein 1 | IC50 | = | 130.0 | nM | 6.89 | Inhibition of VCAM-1 in human endothelial cells | 11585452 |
| Intercellular adhesion molecule 1 | IC50 | = | 180.0 | nM | 6.75 | Inhibition of intercellular adhesion molecule-1 (ICAM1) in human endothelial cel... | 11585452 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26985305 | 10.1021/acsmedchemlett.5b00278 | Molecular identity unknown | 3 |
| 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 |
| 26985305 | 10.1021/acsmedchemlett.5b00278 | CDK8/Cyclin C | 1 |
Data from ChEMBL 36 via Core Engine