Compound Detail
CHEMBL5410247
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CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3nccc(-c4c(-c5ccccc5)nn5ccccc45)n3)c2)cc1
Basic Information
| ChEMBL ID | CHEMBL5410247 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PMKGMHMKOAVCLM-OQLLNIDSSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
608.7
MW (Da)
6.51
ALogP
8
HBA
3
HBD
116.5
PSA (Ų)
0.15
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 9 CHEMBL4179 | IC50 | 8.08 | 8.08 | 8.3 | 1 |
| Mitogen-activated protein kinase 8 CHEMBL2276 | IC50 | 6.14 | 6.14 | 724.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 9 | IC50 | = | 8.3 | nM | 8.08 | Inhibition of His-tagged human recombinant JNK2 expressed in baculovirus express... | 36826833 |
| Mitogen-activated protein kinase 8 | IC50 | = | 724.0 | nM | 6.14 | Inhibition of His-tagged human recombinant JNK1 expressed in insect cells incuba... | 36826833 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36826833 | 10.1021/acs.jmedchem.2c01834 | Mitogen-activated protein kinase 8 | 1 |
| 36826833 | 10.1021/acs.jmedchem.2c01834 | Mitogen-activated protein kinase 9 | 1 |
| 36826833 | 10.1021/acs.jmedchem.2c01834 | Epidermal growth factor receptor | 1 |
| 36826833 | 10.1021/acs.jmedchem.2c01834 | Unchecked | 1 |
| 36826833 | 10.1021/acs.jmedchem.2c01834 | Epithelial discoidin domain-containing receptor 1 | 1 |
| 36826833 | 10.1021/acs.jmedchem.2c01834 | CDK7/Cyclin H/MNAT1 | 1 |
| 36826833 | 10.1021/acs.jmedchem.2c01834 | Aurora kinase A | 1 |
| 36826833 | 10.1021/acs.jmedchem.2c01834 | Aurora kinase B | 1 |
Data from ChEMBL 36 via Core Engine