Compound Detail
CHEMBL5398642
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NC(=O)C1Cc2nc(-c3ccc(Cl)c(Cl)c3)n(-c3ccnc(N[C@@H]4CCCN(C(=O)C5CC5)C4)n3)c2C1
Basic Information
| ChEMBL ID | CHEMBL5398642 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MKHLHLAXBRMALM-ZYMOGRSISA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
540.5
MW (Da)
3.65
ALogP
7
HBA
2
HBD
119.0
PSA (Ų)
0.49
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 10 CHEMBL2637 | IC50 | 9.14 | 9.14 | 0.7 | 1 |
| Mitogen-activated protein kinase 9 CHEMBL4179 | IC50 | 7.78 | 7.78 | 16.6 | 1 |
| Mitogen-activated protein kinase 14 CHEMBL260 | IC50 | 7.15 | 7.15 | 70.6 | 1 |
| Mitogen-activated protein kinase 8 CHEMBL2276 | IC50 | 6.79 | 6.79 | 160.2 | 1 |
| Glycogen synthase kinase-3 beta CHEMBL262 | IC50 | 6.33 | 6.33 | 470.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 10 | IC50 | = | 0.73 | nM | 9.14 | Inhibition of JNK3 (unknown origin) using ATF2 as substrate incubated for 40 min... | 36395646 |
| Mitogen-activated protein kinase 9 | IC50 | = | 16.6 | nM | 7.78 | Inhibition of JNK2 (unknown origin) incubated for 20 mins in presence of 33P-ATP | 36395646 |
| Mitogen-activated protein kinase 14 | IC50 | = | 70.56 | nM | 7.15 | Inhibition of p38alpha (unknown origin) incubated for 20 mins in presence of 33P... | 36395646 |
| Mitogen-activated protein kinase 8 | IC50 | = | 160.2 | nM | 6.79 | Inhibition of JNK1 (unknown origin) incubated for 20 mins in presence of 33P-ATP | 36395646 |
| Glycogen synthase kinase-3 beta | IC50 | = | 470.0 | nM | 6.33 | 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 | Unchecked | 3 |
| 36395646 | 10.1016/j.ejmech.2022.114917 | Mitogen-activated protein kinase 10 | 2 |
| 36395646 | 10.1016/j.ejmech.2022.114917 | Mitogen-activated protein kinase 9 | 2 |
| 36395646 | 10.1016/j.ejmech.2022.114917 | Mitogen-activated protein kinase 8 | 2 |
| 36395646 | 10.1016/j.ejmech.2022.114917 | Mitogen-activated protein kinase 14 | 2 |
| 36395646 | 10.1016/j.ejmech.2022.114917 | Glycogen synthase kinase-3 beta | 1 |
Data from ChEMBL 36 via Core Engine