Compound Detail
CHEMBL5395598
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C[C@@H]1CN(C(=O)c2ccc(NC(=O)/C=C/CN(C)C)cc2)C[C@@H]1Nc1nccc(-c2c(-c3ccccc3)nn3ccccc23)n1
Basic Information
| ChEMBL ID | CHEMBL5395598 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FVONQZQMUHLATI-VNUOQHPPSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
600.7
MW (Da)
5.09
ALogP
8
HBA
2
HBD
107.8
PSA (Ų)
0.23
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 9 CHEMBL4179 | IC50 | 7.57 | 7.57 | 27.0 | 1 |
| Mitogen-activated protein kinase 8 CHEMBL2276 | IC50 | 6.62 | 6.62 | 237.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 9 | IC50 | = | 27.0 | nM | 7.57 | Inhibition of His-tagged human recombinant JNK2 expressed in baculovirus express... | 36826833 |
| Mitogen-activated protein kinase 8 | IC50 | = | 237.0 | nM | 6.62 | 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 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine