Compound Detail
CHEMBL5282544
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
O=[N+]([O-])c1ccccc1-n1cc(COc2cccc3cnc(Nc4cccc(Cl)c4)nc23)nn1
Basic Information
| ChEMBL ID | CHEMBL5282544 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XYFHSCKRPLMJIO-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
473.9
MW (Da)
5.09
ALogP
9
HBA
1
HBD
120.9
PSA (Ų)
0.26
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dual specificity protein kinase CLK1 CHEMBL4224 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
| Dual specificity protein kinase CLK4 CHEMBL4203 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| Dual specificity protein kinase CLK2 CHEMBL4225 | IC50 | 7.57 | 7.57 | 27.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 5.16 | 5.16 | 7000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dual specificity protein kinase CLK1 | IC50 | = | 11.0 | nM | 7.96 | Inhibition of human CLK1 | 34519506 |
| Dual specificity protein kinase CLK4 | IC50 | = | 20.0 | nM | 7.7 | Inhibition of human CLK4 | 34519506 |
| Dual specificity protein kinase CLK2 | IC50 | = | 27.0 | nM | 7.57 | Inhibition of human CLK2 | 34519506 |
| MCF7 | IC50 | = | 4000.0 | nM | 5.4 | Cytotoxicity against human MCF7 cells | 34519506 |
| PC-3 | IC50 | = | 7000.0 | nM | 5.16 | Cytotoxicity against human PC-3 cells | 34519506 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34519506 | 10.1021/acs.jmedchem.1c00985 | Dual specificity protein kinase CLK3 | 1 |
| 34519506 | 10.1021/acs.jmedchem.1c00985 | Dual specificity protein kinase CLK1 | 1 |
| 34519506 | 10.1021/acs.jmedchem.1c00985 | Dual specificity protein kinase CLK2 | 1 |
| 34519506 | 10.1021/acs.jmedchem.1c00985 | Dual specificity protein kinase CLK4 | 1 |
| 34519506 | 10.1021/acs.jmedchem.1c00985 | PC-3 | 1 |
| 34519506 | 10.1021/acs.jmedchem.1c00985 | MCF7 | 1 |
| 34519506 | 10.1021/acs.jmedchem.1c00985 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine