Compound Detail
CHEMBL5429577
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CCOC(=O)C1Cc2nc(-c3ccc(Cl)c(Cl)c3)n(-c3ccnc(N[C@H]4CCCN(C(=O)C5CC5)C4)n3)c2C1
Basic Information
| ChEMBL ID | CHEMBL5429577 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QWBLRTCRXZETHI-GGYWPGCISA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
569.5
MW (Da)
4.73
ALogP
8
HBA
1
HBD
102.2
PSA (Ų)
0.41
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 10 CHEMBL2637 | IC50 | 8.96 | 8.96 | 1.1 | 1 |
| Mitogen-activated protein kinase 9 CHEMBL4179 | IC50 | 7.83 | 7.83 | 14.8 | 1 |
| Mitogen-activated protein kinase 8 CHEMBL2276 | IC50 | 6.8 | 6.8 | 158.1 | 1 |
| Mitogen-activated protein kinase 14 CHEMBL260 | IC50 | 6.54 | 6.54 | 285.3 | 1 |
| Glycogen synthase kinase-3 beta CHEMBL262 | IC50 | 5.31 | 5.31 | 4861.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 10 | IC50 | = | 1.11 | nM | 8.96 | Inhibition of JNK3 (unknown origin) using ATF2 as substrate incubated for 40 min... | 36395646 |
| Mitogen-activated protein kinase 9 | IC50 | = | 14.8 | nM | 7.83 | Inhibition of JNK2 (unknown origin) incubated for 20 mins in presence of 33P-ATP | 36395646 |
| Mitogen-activated protein kinase 8 | IC50 | = | 158.1 | nM | 6.8 | Inhibition of JNK1 (unknown origin) incubated for 20 mins in presence of 33P-ATP | 36395646 |
| Mitogen-activated protein kinase 14 | IC50 | = | 285.3 | nM | 6.54 | Inhibition of p38alpha (unknown origin) incubated for 20 mins in presence of 33P... | 36395646 |
| Glycogen synthase kinase-3 beta | IC50 | = | 4861.0 | nM | 5.31 | Inhibition of GSK3beta (unknown origin) incubated for 20 mins in presence of 33P... | 36395646 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36395646 | 10.1016/j.ejmech.2022.114917 | Mitogen-activated protein kinase 10 | 1 |
| 36395646 | 10.1016/j.ejmech.2022.114917 | Mitogen-activated protein kinase 9 | 1 |
| 36395646 | 10.1016/j.ejmech.2022.114917 | Mitogen-activated protein kinase 8 | 1 |
| 36395646 | 10.1016/j.ejmech.2022.114917 | Glycogen synthase kinase-3 beta | 1 |
| 36395646 | 10.1016/j.ejmech.2022.114917 | Mitogen-activated protein kinase 14 | 1 |
| 36395646 | 10.1016/j.ejmech.2022.114917 | Unchecked | 1 |
| 36395646 | 10.1016/j.ejmech.2022.114917 | Cortical neurone | 1 |
Data from ChEMBL 36 via Core Engine