Compound Detail
CHEMBL3393599
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COc1cc(NC(=O)c2cccc(-n3cc(NC(=O)Nc4cccc(C)c4)cn3)c2)cc(OC)c1OC
Basic Information
| ChEMBL ID | CHEMBL3393599 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MTFAYLZZDJGFGV-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
501.5
MW (Da)
5.10
ALogP
7
HBA
3
HBD
115.7
PSA (Ų)
0.31
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 10 CHEMBL2637 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| Mitogen-activated protein kinase 8 CHEMBL2276 | IC50 | 7.77 | 7.77 | 17.0 | 1 |
| Mitogen-activated protein kinase 10 CHEMBL4092 | IC50 | 5.89 | 5.89 | 1300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 10 | IC50 | = | 7.0 | nM | 8.15 | Inhibition of JNK3 (unknown origin) by time-resolved fluorescence assay | 25415535 |
| Mitogen-activated protein kinase 8 | IC50 | = | 17.0 | nM | 7.77 | Inhibition of JNK1 (unknown origin) by time-resolved fluorescence assay | 25415535 |
| Mitogen-activated protein kinase 10 | IC50 | = | 1300.0 | nM | 5.89 | Inhibition of JNK3-mediated c-jun phosphorylation in rat INS1 cells | 25415535 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25415535 | 10.1021/jm501212r | Mitogen-activated protein kinase 10 | 2 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| 25415535 | 10.1021/jm501212r | MAP kinase p38 | 1 |
| 25415535 | 10.1021/jm501212r | Mast/stem cell growth factor receptor Kit | 1 |
| 25415535 | 10.1021/jm501212r | Mitogen-activated protein kinase 8 | 1 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
Data from ChEMBL 36 via Core Engine