Compound Detail
CHEMBL4553054
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Basic Information
| ChEMBL ID | CHEMBL4553054 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PYABQVKREKYNJT-RGEXLXHISA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
291.3
MW (Da)
2.54
ALogP
5
HBA
2
HBD
95.7
PSA (Ų)
0.41
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 3 meas. best 5.68
IC50 2 meas. best 4.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 8 CHEMBL2276 | Kd | 5.68 | 5.68 | 2100.0 | 1 |
| Mitogen-activated protein kinase 10 CHEMBL2637 | Kd | 5.41 | 5.41 | 3900.0 | 1 |
| Mitogen-activated protein kinase 9 CHEMBL4179 | Kd | 5.22 | 5.22 | 6000.0 | 1 |
| c-Jun N-terminal kinase, JNK CHEMBL2096667 | IC50 | 4.96 | 4.785 | 11100.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 8 | Kd | = | 2100.0 | nM | 5.68 | Binding affinity to human full-length JNK1 (M1 to Q384 residues) expressed in HE... | 30347329 |
| Mitogen-activated protein kinase 10 | Kd | = | 3900.0 | nM | 5.41 | Binding affinity to human partial length JNK3 (V28 to Q422 residues) expressed i... | 30347329 |
| Mitogen-activated protein kinase 9 | Kd | = | 6000.0 | nM | 5.22 | Binding affinity to human full-length JNK2 (M1 to Q382 residues) expressed in HE... | 30347329 |
| c-Jun N-terminal kinase, JNK | IC50 | = | 11100.0 | nM | 4.96 | Inhibition of JNK in human MONO-MAC-6 cells assessed as reduction in LPS-induced... | 30347329 |
| c-Jun N-terminal kinase, JNK | IC50 | = | 24600.0 | nM | 4.61 | Inhibition of JNK in human THP1-Blue cells assessed as reduction in LPS-induced ... | 30347329 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30347329 | 10.1016/j.ejmech.2018.10.023 | c-Jun N-terminal kinase, JNK | 2 |
| 30347329 | 10.1016/j.ejmech.2018.10.023 | Mitogen-activated protein kinase 8 | 1 |
| 30347329 | 10.1016/j.ejmech.2018.10.023 | Mitogen-activated protein kinase 9 | 1 |
| 30347329 | 10.1016/j.ejmech.2018.10.023 | Mitogen-activated protein kinase 10 | 1 |
| 30347329 | 10.1016/j.ejmech.2018.10.023 | Unchecked | 1 |
| 30347329 | 10.1016/j.ejmech.2018.10.023 | MONO-MAC-6 | 1 |
Data from ChEMBL 36 via Core Engine