Compound Detail
CHEMBL2380586
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Basic Information
| ChEMBL ID | CHEMBL2380586 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PUJKNBHSGMNWBW-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
6
PK Parameters
17
Publications
0
Known Names
Molecular Properties
450.6
MW (Da)
4.02
ALogP
6
HBA
3
HBD
118.7
PSA (Ų)
0.42
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dual specificity protein kinase TTK CHEMBL3983 | IC50 | 8.0 | 7.89 | 10.0 | 3 |
| Mitogen-activated protein kinase 8 CHEMBL2276 | IC50 | 7.43 | 7.43 | 37.0 | 1 |
| A549 CHEMBL392 | IC50 | 6.82 | 6.82 | 152.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 11.5 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 33.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 33.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 3.107 | nM | Rattus norvegicus |
| F | 2.3 | % | Rattus norvegicus |
| F | 2.3 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dual specificity protein kinase TTK | IC50 | = | 10.0 | nM | 8.0 | Inhibition of GST-fused full length human TTK compound pre-incubated for 15 mins... | 25043312 |
| Dual specificity protein kinase TTK | IC50 | = | 10.4 | nM | 7.98 | Inhibition of MPS1 (unknown origin) using biotin-labeled AGAGLARHTDDEMTGYVA as s... | 23634759 |
| Dual specificity protein kinase TTK | IC50 | = | 20.5 | nM | 7.69 | Inhibition of FLAG-tagged MPS1 phosphorylation in human RERF-LC-AI Tet-off cells... | 23634759 |
| Mitogen-activated protein kinase 8 | IC50 | = | 37.0 | nM | 7.43 | Inhibition of JNK1 (unknown origin) using ATF2 as substrate measured after 1 hr ... | 23634759 |
| A549 | IC50 | = | 152.0 | nM | 6.82 | Antiproliferative activity against human A549 cells after 72 hrs by WST8 assay | 23634759 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23634759 | 10.1021/jm4000215 | Rattus norvegicus | 5 |
| 38795520 | 10.1016/j.ejmech.2024.116504 | ADMET | 2 |
| 23634759 | 10.1021/jm4000215 | Dual specificity protein kinase TTK | 2 |
| 23634759 | 10.1021/jm4000215 | Aurora kinase A | 1 |
| 25043312 | 10.1016/j.bmc.2014.06.027 | Dual specificity protein kinase TTK | 1 |
| 23634759 | 10.1021/jm4000215 | Mitogen-activated protein kinase 8 | 1 |
| 23634759 | 10.1021/jm4000215 | Unchecked | 1 |
| 23634759 | 10.1021/jm4000215 | A549 | 1 |
| 23634759 | 10.1021/jm4000215 | No relevant target | 1 |
| 23634759 | 10.1021/jm4000215 | MDCK | 1 |
| 23634759 | 10.1021/jm4000215 | Aurora kinase B | 1 |
| 23634759 | 10.1021/jm4000215 | Aurora kinase C | 1 |
| 23634759 | 10.1021/jm4000215 | Fibroblast growth factor receptor 2 | 1 |
| 23634759 | 10.1021/jm4000215 | Receptor-type tyrosine-protein kinase FLT3 | 1 |
| 23634759 | 10.1021/jm4000215 | Vascular endothelial growth factor receptor 3 | 1 |
| 23634759 | 10.1021/jm4000215 | Serine/threonine-protein kinase PLK1 | 1 |
| 23634759 | 10.1021/jm4000215 | Hepatocyte | 1 |
Data from ChEMBL 36 via Core Engine