Compound Detail
CHEMBL3393604
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COc1ccc2c(c1)OCC(C(=O)NC(=O)N(CC(=O)NCCCCCCNC(=O)c1ccc(-c3n[nH]c4ccccc34)cc1)CC(C)C)O2
Basic Information
| ChEMBL ID | CHEMBL3393604 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MBZXMVKLFZXZRB-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
684.8
MW (Da)
4.68
ALogP
8
HBA
4
HBD
164.0
PSA (Ų)
0.13
QED
1
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 10 CHEMBL2637 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
| Leucine-rich repeat serine/threonine-protein kinase 2 CHEMBL1075104 | IC50 | 7.0 | 7.0 | 99.0 | 1 |
| Mitogen-activated protein kinase 8 CHEMBL2276 | IC50 | 6.96 | 6.96 | 109.0 | 1 |
| Mitogen-activated protein kinase 9 CHEMBL4179 | IC50 | 6.47 | 6.47 | 336.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.47 | 6.47 | 336.0 | 1 |
| Mitogen-activated protein kinase 10 CHEMBL4092 | IC50 | 5.55 | 5.55 | 2800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 10 | IC50 | = | 12.0 | nM | 7.92 | Inhibition of JNK3 (unknown origin) by JIP-FP displacement assay | 25415535 |
| Leucine-rich repeat serine/threonine-protein kinase 2 | IC50 | = | 99.0 | nM | 7.0 | Inhibition of LRRK2 G2019S mutant (unknown origin) | 25415535 |
| Mitogen-activated protein kinase 8 | IC50 | = | 109.0 | nM | 6.96 | Inhibition of JNK1 (unknown origin) by JIP-FP displacement assay | 25415535 |
| Unchecked | IC50 | = | 336.0 | nM | 6.47 | Inhibition of JNK-interacting protein (unknown origin) | 25415535 |
| Mitogen-activated protein kinase 9 | IC50 | = | 336.0 | nM | 6.47 | Inhibition of JNK2 (unknown origin) by JIP-FP displacement assay | 25415535 |
| Mitogen-activated protein kinase 10 | IC50 | = | 2800.0 | nM | 5.55 | 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 |
| 25415535 | 10.1021/jm501212r | Mitogen-activated protein kinase 8 | 1 |
| 25415535 | 10.1021/jm501212r | Unchecked | 1 |
| 25415535 | 10.1021/jm501212r | Leucine-rich repeat serine/threonine-protein kinase 2 | 1 |
| 25415535 | 10.1021/jm501212r | Mitogen-activated protein kinase 9 | 1 |
Data from ChEMBL 36 via Core Engine