Compound Detail
CHEMBL5403895
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CC(C)(C)C(=O)N1CCC[C@H](Nc2nccc(-n3c(CC#N)cnc3-c3ccc(Cl)c(Cl)c3)n2)C1
Basic Information
| ChEMBL ID | CHEMBL5403895 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DNUIJDUIEIJBJM-KRWDZBQOSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
512.5
MW (Da)
5.15
ALogP
7
HBA
1
HBD
99.7
PSA (Ų)
0.51
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 10 CHEMBL2637 | IC50 | 8.1 | 8.1 | 8.0 | 1 |
| Mitogen-activated protein kinase 9 CHEMBL4179 | IC50 | 7.09 | 7.09 | 81.0 | 1 |
| Mitogen-activated protein kinase 8 CHEMBL2276 | IC50 | 6.35 | 6.35 | 444.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 10 | IC50 | = | 8.0 | nM | 8.1 | Inhibition of human JNK3 incubated for 40 mins in presence of ATP and [gamma33P-... | 36343411 |
| Mitogen-activated protein kinase 9 | IC50 | = | 81.0 | nM | 7.09 | Inhibition of human JNK2 incubated for 40 mins in presence of ATP and [gamma33P-... | 36343411 |
| Mitogen-activated protein kinase 8 | IC50 | = | 444.1 | nM | 6.35 | Inhibition of human JNK1 incubated for 40 mins in presence of ATP and [gamma33P-... | 36343411 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36343411 | 10.1016/j.ejmech.2022.114894 | Mitogen-activated protein kinase 10 | 1 |
| 36343411 | 10.1016/j.ejmech.2022.114894 | Mitogen-activated protein kinase 8 | 1 |
| 36343411 | 10.1016/j.ejmech.2022.114894 | Mitogen-activated protein kinase 9 | 1 |
Data from ChEMBL 36 via Core Engine