Compound Detail
CHEMBL4799926
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[2H]C([2H])([2H])N1CC[C@@H](NC(=O)c2cc(-n3cc(NC(=O)Nc4ccccc4Cl)cn3)cs2)C1
Basic Information
| ChEMBL ID | CHEMBL4799926 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PSPGYOROKVJHTA-JJMJVRKHSA-N |
| Parent Compound | CHEMBL4745961 |
| Active Moiety | CHEMBL4745961 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
444.9
MW (Da)
3.67
ALogP
6
HBA
3
HBD
91.3
PSA (Ų)
0.56
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 10 CHEMBL2637 | IC50 | 7.08 | 7.08 | 83.0 | 1 |
| Mitogen-activated protein kinase 8 CHEMBL2276 | IC50 | 5.29 | 5.29 | 5100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 10 | IC50 | = | 83.0 | nM | 7.08 | Inhibition of JNK3alpha1 (unknown origin) using ATF2 as substrate after 22 mins ... | 33488960 |
| Mitogen-activated protein kinase 8 | IC50 | = | 5100.0 | nM | 5.29 | Inhibition of JNK1 (unknown origin) using ATF2 as substrate after 22 mins in pre... | 33488960 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33488960 | 10.1021/acsmedchemlett.0c00533 | Mitogen-activated protein kinase 14 | 1 |
| 33488960 | 10.1021/acsmedchemlett.0c00533 | Mitogen-activated protein kinase 9 | 1 |
| 33488960 | 10.1021/acsmedchemlett.0c00533 | Unchecked | 1 |
| 33488960 | 10.1021/acsmedchemlett.0c00533 | Mitogen-activated protein kinase 8 | 1 |
| 33488960 | 10.1021/acsmedchemlett.0c00533 | Mitogen-activated protein kinase 10 | 1 |
Data from ChEMBL 36 via Core Engine