Compound Detail
CHEMBL4847175
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[2H]C([2H])([2H])N1CC[C@H](NC(=O)c2cc(-n3ncc4cc(Nc5ccccc5Cl)c(F)cc43)cs2)C1
Basic Information
| ChEMBL ID | CHEMBL4847175 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VYNVVWLFRMWZRV-VSLDJYOXSA-N |
| Parent Compound | CHEMBL5028118 |
| Active Moiety | CHEMBL5028118 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
470.0
MW (Da)
5.06
ALogP
6
HBA
2
HBD
62.2
PSA (Ų)
0.43
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 10 CHEMBL2637 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| Mitogen-activated protein kinase 8 CHEMBL2276 | IC50 | 6.54 | 6.54 | 285.0 | 1 |
| Mitogen-activated protein kinase 14 CHEMBL260 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 10 | IC50 | = | 5.0 | nM | 8.3 | Inhibition of JNK3alpha1 (unknown origin) using biotinylated FL-ATF-2 as substra... | 34676036 |
| Mitogen-activated protein kinase 8 | IC50 | = | 285.0 | nM | 6.54 | Inhibition of JNK1 (unknown origin) using biotinylated FL-ATF-2 as substrate mea... | 34676036 |
| Mitogen-activated protein kinase 14 | IC50 | = | 300.0 | nM | 6.52 | Inhibition of p38 alpha (unknown origin) using biotinylated FL-ATF-2 as substrat... | 34676036 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34676036 | 10.1021/acsmedchemlett.1c00334 | Unchecked | 2 |
| 34676036 | 10.1021/acsmedchemlett.1c00334 | Mitogen-activated protein kinase 10 | 1 |
| 34676036 | 10.1021/acsmedchemlett.1c00334 | Mitogen-activated protein kinase 8 | 1 |
| 34676036 | 10.1021/acsmedchemlett.1c00334 | Mitogen-activated protein kinase 9 | 1 |
| 34676036 | 10.1021/acsmedchemlett.1c00334 | Mitogen-activated protein kinase 14 | 1 |
| 34676036 | 10.1021/acsmedchemlett.1c00334 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine