Compound Detail
CHEMBL1644646
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COC(=O)N1CCC(n2nc(-c3ccnc(NC4CCOCC4)c3)n(-c3ccc4ccccc4c3)c2=O)CC1
Basic Information
| ChEMBL ID | CHEMBL1644646 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QKJMPSJTHLLZPU-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
528.6
MW (Da)
4.24
ALogP
9
HBA
1
HBD
103.5
PSA (Ų)
0.41
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 10 CHEMBL2637 | IC50 | 7.62 | 7.62 | 24.0 | 1 |
| Mitogen-activated protein kinase 9 CHEMBL4179 | IC50 | 7.24 | 7.24 | 58.0 | 1 |
| Mitogen-activated protein kinase 8 CHEMBL2276 | IC50 | 6.44 | 6.44 | 360.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 10 | IC50 | = | 24.0 | nM | 7.62 | Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay | 21112785 |
| Mitogen-activated protein kinase 9 | IC50 | = | 58.0 | nM | 7.24 | Inhibition of recombinant JNK2 after 60 mins by TR-FRET assay | 21112785 |
| Mitogen-activated protein kinase 8 | IC50 | = | 360.0 | nM | 6.44 | Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay | 21112785 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21112785 | 10.1016/j.bmcl.2010.11.010 | Mitogen-activated protein kinase 1 | 1 |
| 21112785 | 10.1016/j.bmcl.2010.11.010 | Mitogen-activated protein kinase 14 | 1 |
| 21112785 | 10.1016/j.bmcl.2010.11.010 | Mitogen-activated protein kinase 10 | 1 |
| 21112785 | 10.1016/j.bmcl.2010.11.010 | Mitogen-activated protein kinase 9 | 1 |
| 21112785 | 10.1016/j.bmcl.2010.11.010 | Mitogen-activated protein kinase 8 | 1 |
Data from ChEMBL 36 via Core Engine