Compound Detail
CHEMBL4068490
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CNC(=O)c1ccc(Nc2nc(OC3CCCC3)c3c(-c4ccc(O)cc4)c[nH]c3n2)c(OC)c1
Basic Information
| ChEMBL ID | CHEMBL4068490 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OXCFCJRGJSKSOZ-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
473.5
MW (Da)
4.76
ALogP
7
HBA
4
HBD
121.4
PSA (Ų)
0.31
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CAL-51 CHEMBL1075411 | IC50 | 7.89 | 7.89 | 13.0 | 2 |
| Dual specificity protein kinase CLK2 CHEMBL4225 | IC50 | 7.27 | 7.27 | 53.9 | 1 |
| Dual specificity protein kinase CLK1 CHEMBL4224 | IC50 | 5.84 | 5.84 | 1436.0 | 1 |
| BT-474 CHEMBL614529 | IC50 | 5.48 | 5.48 | 3320.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CAL-51 | IC50 | = | 13.0 | nM | 7.89 | Cytotoxicity against human CAL51 cells assessed as reduction in cell viability a... | 28991472 |
| CAL-51 | IC50 | = | 13.0 | nM | 7.89 | Antiproliferative activity against human CAL-51 cells assessed as inhibition of ... | 38795520 |
| Dual specificity protein kinase CLK2 | IC50 | = | 53.9 | nM | 7.27 | Radioactivity Based Kinase Assay: The kinase activity is measured using a radioa... | - |
| Dual specificity protein kinase CLK1 | IC50 | = | 1436.0 | nM | 5.84 | Radioactivity Based Kinase Assay: The kinase activity is measured using a radioa... | - |
| BT-474 | IC50 | = | 3320.0 | nM | 5.48 | Cytotoxicity against human BT474 cells assessed as reduction in cell viability a... | 28991472 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28991472 | 10.1021/acs.jmedchem.7b01223 | Liver | 1 |
| 28991472 | 10.1021/acs.jmedchem.7b01223 | BT-474 | 1 |
| 28991472 | 10.1021/acs.jmedchem.7b01223 | CAL-51 | 1 |
| 38795520 | 10.1016/j.ejmech.2024.116504 | CAL-51 | 1 |
Data from ChEMBL 36 via Core Engine