Compound Detail
CHEMBL4093026
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CNC(=O)c1ccc(-c2c[nH]c3nc(Nc4ccc(C(=O)NC)cc4OC)nc(OC4CCCC4)c23)cc1
Basic Information
| ChEMBL ID | CHEMBL4093026 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YMYOREROCXXANC-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
4
PK Parameters
5
Publications
0
Known Names
Molecular Properties
514.6
MW (Da)
4.42
ALogP
7
HBA
4
HBD
130.3
PSA (Ų)
0.27
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dual specificity protein kinase CLK2 CHEMBL4225 | IC50 | 8.72 | 8.72 | 1.9 | 1 |
| Dual specificity protein kinase TTK CHEMBL3983 | IC50 | 8.62 | 8.62 | 2.4 | 1 |
| CAL-51 CHEMBL1075411 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
| Calcium/calmodulin-dependent protein kinase kinase 2 CHEMBL5284 | IC50 | 7.47 | 7.47 | 34.0 | 1 |
| Dual specificity protein kinase CLK1 CHEMBL4224 | IC50 | 7.23 | 7.23 | 58.6 | 1 |
| BT-474 CHEMBL614529 | IC50 | 6.13 | 6.13 | 739.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 63.1 | mL.min-1.kg-1 | Mus musculus |
| CL | 61.3 | mL.min-1.kg-1 | Rattus norvegicus |
| MRT | 0.36 | hr | Mus musculus |
| MRT | 1.1 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dual specificity protein kinase CLK2 | IC50 | = | 1.91 | nM | 8.72 | Radioactivity Based Kinase Assay: The kinase activity is measured using a radioa... | - |
| Dual specificity protein kinase TTK | IC50 | = | 2.38 | nM | 8.62 | Radioactivity Based Kinase Assay: The kinase activity is measured using a radioa... | - |
| CAL-51 | IC50 | = | 11.0 | nM | 7.96 | Cytotoxicity against human CAL51 cells assessed as reduction in cell viability a... | 28991472 |
| Calcium/calmodulin-dependent protein kinase kinase 2 | IC50 | = | 34.0 | nM | 7.47 | Radioactivity Based Kinase Assay: The kinase activity is measured using a radioa... | - |
| Dual specificity protein kinase CLK1 | IC50 | = | 58.6 | nM | 7.23 | Radioactivity Based Kinase Assay: The kinase activity is measured using a radioa... | - |
| BT-474 | IC50 | = | 739.0 | nM | 6.13 | 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 | Rattus norvegicus | 3 |
| 28991472 | 10.1021/acs.jmedchem.7b01223 | Mus musculus | 2 |
| 28991472 | 10.1021/acs.jmedchem.7b01223 | Liver | 2 |
| 28991472 | 10.1021/acs.jmedchem.7b01223 | BT-474 | 1 |
| 28991472 | 10.1021/acs.jmedchem.7b01223 | CAL-51 | 1 |
Data from ChEMBL 36 via Core Engine