Compound Detail
CHEMBL4099734
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COc1cc(C(=O)NCCO)ccc1Nc1nc(OC2CCCC2)c2c(-c3ccc4nc(C)oc4c3)c[nH]c2n1
Basic Information
| ChEMBL ID | CHEMBL4099734 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DUZMKFLMNMTYDM-UHFFFAOYSA-N |
6
Targets
7
Activities
1
Assay Types
4
PK Parameters
6
Publications
0
Known Names
Molecular Properties
542.6
MW (Da)
4.87
ALogP
9
HBA
4
HBD
147.4
PSA (Ų)
0.20
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.67
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dual specificity protein kinase TTK CHEMBL3983 | IC50 | 8.67 | 8.67 | 2.1 | 1 |
| Dual specificity protein kinase CLK2 CHEMBL4225 | IC50 | 8.47 | 8.47 | 3.4 | 1 |
| CAL-51 CHEMBL1075411 | IC50 | 7.16 | 7.135 | 70.0 | 2 |
| Dual specificity protein kinase CLK1 CHEMBL4224 | IC50 | 7.0 | 7.0 | 99.8 | 1 |
| Calcium/calmodulin-dependent protein kinase kinase 2 CHEMBL5284 | IC50 | 6.3 | 6.3 | 501.0 | 1 |
| BT-474 CHEMBL614529 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 31.6 | mL.min-1.kg-1 | Mus musculus |
| CL | 50.8 | mL.min-1.kg-1 | Rattus norvegicus |
| MRT | 0.59 | hr | Mus musculus |
| MRT | 1.3 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dual specificity protein kinase TTK | IC50 | = | 2.13 | nM | 8.67 | Radioactivity Based Kinase Assay: The kinase activity is measured using a radioa... | - |
| Dual specificity protein kinase CLK2 | IC50 | = | 3.38 | nM | 8.47 | Radioactivity Based Kinase Assay: The kinase activity is measured using a radioa... | - |
| CAL-51 | IC50 | = | 70.0 | nM | 7.16 | Antiproliferative activity against human CAL-51 cells assessed as inhibition of ... | 38795520 |
| CAL-51 | IC50 | = | 77.0 | nM | 7.11 | Cytotoxicity against human CAL51 cells assessed as reduction in cell viability a... | 28991472 |
| Dual specificity protein kinase CLK1 | IC50 | = | 99.8 | nM | 7.0 | Radioactivity Based Kinase Assay: The kinase activity is measured using a radioa... | - |
| Calcium/calmodulin-dependent protein kinase kinase 2 | IC50 | = | 501.0 | nM | 6.3 | Radioactivity Based Kinase Assay: The kinase activity is measured using a radioa... | - |
| BT-474 | IC50 | = | 10000.0 | nM | 5.0 | 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 |
| 38795520 | 10.1016/j.ejmech.2024.116504 | CAL-51 | 1 |
Data from ChEMBL 36 via Core Engine