Compound Detail
CHEMBL117453
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Basic Information
| ChEMBL ID | CHEMBL117453 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CALOLERUXQBROP-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
284.3
MW (Da)
3.50
ALogP
4
HBA
1
HBD
65.2
PSA (Ų)
0.80
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CDK8/Cyclin C CHEMBL3038474 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
| Intercellular adhesion molecule 1 CHEMBL3070 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| E-selectin CHEMBL3890 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| Vascular cell adhesion protein 1 CHEMBL3735 | IC50 | 4.96 | 4.96 | 11000.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 4.04 | 4.04 | 91000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CDK8/Cyclin C | IC50 | = | 6.0 | nM | 8.22 | Inhibition of full length human recombinant His-tagged CDK8/Cyclin C expressed i... | 26985305 |
| E-selectin | IC50 | = | 20.0 | nM | 7.7 | Inhibition of selectin E in human endothelial cells | 11585452 |
| Intercellular adhesion molecule 1 | IC50 | = | 20.0 | nM | 7.7 | Inhibition of intercellular adhesion molecule-1 (ICAM1) in human endothelial cel... | 11585452 |
| Vascular cell adhesion protein 1 | IC50 | = | 11000.0 | nM | 4.96 | Inhibition of VCAM-1 in human endothelial cells | 11585452 |
| ADMET | IC50 | = | 91000.0 | nM | 4.04 | Toxicity in HUVEC cell lysates. | 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 |
| 11585452 | 10.1021/jm0101702 | ADMET | 1 |
| 26985305 | 10.1021/acsmedchemlett.5b00278 | CDK8/Cyclin C | 1 |
| 26985305 | 10.1021/acsmedchemlett.5b00278 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine