Compound Detail
CHEMBL1938736
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CC(C)c1nnc2ccc(Sc3ccccc3CNC(=O)Nc3cc(C(C)(C)C)nn3-c3ccccc3)cn12
Basic Information
| ChEMBL ID | CHEMBL1938736 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GQJUPNKTYNFBRZ-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
1
PK Parameters
8
Publications
0
Known Names
Molecular Properties
539.7
MW (Da)
6.81
ALogP
7
HBA
2
HBD
89.1
PSA (Ų)
0.24
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.1
Kd 1 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 CHEMBL260 | Kd | 9.4 | 9.4 | 0.4 | 1 |
| PBMC CHEMBL613107 | IC50 | 9.1 | 8.7 | 0.8 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 4.81 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 | Kd | = | 0.4 | nM | 9.4 | Binding affinity to p38alpha MAPK by surface plasmon resonance method | 21888439 |
| PBMC | IC50 | = | 0.8 | nM | 9.1 | Antiinflammatory activity in LPS-stimulated human isolated PBMC assessed as inhi... | 21888439 |
| PBMC | IC50 | = | 5.0 | nM | 8.3 | Antiinflammatory activity in LPS-stimulated human isolated PBMC assessed as inhi... | 21888439 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21888439 | 10.1021/jm200677b | Mitogen-activated protein kinase 14 | 3 |
| 21888439 | 10.1021/jm200677b | PBMC | 2 |
| 21888439 | 10.1021/jm200677b | Ephrin type-A receptor 2 | 1 |
| 21888439 | 10.1021/jm200677b | Epidermal growth factor receptor | 1 |
| 21888439 | 10.1021/jm200677b | Vascular endothelial growth factor receptor 2 | 1 |
| 21888439 | 10.1021/jm200677b | Mitogen-activated protein kinase kinase kinase kinase 4 | 1 |
| 21888439 | 10.1021/jm200677b | High affinity nerve growth factor receptor | 1 |
| 21888439 | 10.1021/jm200677b | Liver microsomes | 1 |
Data from ChEMBL 36 via Core Engine