Compound Detail
CHEMBL5428554
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N#CCc1cnc(-c2ccc3ccccc3c2)n1-c1ccnc(N[C@H]2CCCCN(C(=O)C3CC3)C2)n1
Basic Information
| ChEMBL ID | CHEMBL5428554 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QBROFJFJPQJMEQ-DEOSSOPVSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
491.6
MW (Da)
4.75
ALogP
7
HBA
1
HBD
99.7
PSA (Ų)
0.42
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| 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 | 24.1 | 1 |
| Mitogen-activated protein kinase 9 CHEMBL4179 | IC50 | 6.62 | 6.62 | 241.0 | 1 |
| Mitogen-activated protein kinase 8 CHEMBL2276 | IC50 | 6.02 | 6.02 | 962.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 10 | IC50 | = | 24.1 | nM | 7.62 | Inhibition of human JNK3 incubated for 40 mins in presence of ATP and [gamma33P-... | 36343411 |
| Mitogen-activated protein kinase 9 | IC50 | = | 241.0 | nM | 6.62 | Inhibition of human JNK2 incubated for 40 mins in presence of ATP and [gamma33P-... | 36343411 |
| Mitogen-activated protein kinase 8 | IC50 | = | 962.1 | nM | 6.02 | 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