Compound Detail
CHEMBL3759098
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL3759098 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SZHHSFHOIDCNLD-NBVRZTHBSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
247.3
MW (Da)
2.84
ALogP
4
HBA
1
HBD
58.4
PSA (Ų)
0.38
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.64
Kd 3 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 10 CHEMBL2637 | Kd | 7.0 | 7.0 | 100.0 | 1 |
| Mitogen-activated protein kinase 8 CHEMBL2276 | Kd | 6.62 | 6.62 | 240.0 | 1 |
| Mitogen-activated protein kinase 9 CHEMBL4179 | Kd | 6.44 | 6.44 | 360.0 | 1 |
| c-Jun N-terminal kinase, JNK CHEMBL2096667 | IC50 | 5.64 | 5.53 | 2300.0 | 2 |
| MRC5 CHEMBL614181 | IC50 | 4.29 | 4.29 | 51120.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 10 | Kd | = | 100.0 | nM | 7.0 | Binding affinity to human partial length JNK3 (V28 to Q422 residues) expressed i... | 30347329 |
| Mitogen-activated protein kinase 8 | Kd | = | 240.0 | nM | 6.62 | Binding affinity to human full-length JNK1 (M1 to Q384 residues) expressed in HE... | 30347329 |
| Mitogen-activated protein kinase 9 | Kd | = | 360.0 | nM | 6.44 | Binding affinity to human full-length JNK2 (M1 to Q382 residues) expressed in HE... | 30347329 |
| c-Jun N-terminal kinase, JNK | IC50 | = | 2300.0 | nM | 5.64 | Inhibition of JNK in human THP1-Blue cells assessed as reduction in LPS-induced ... | 30347329 |
| c-Jun N-terminal kinase, JNK | IC50 | = | 3800.0 | nM | 5.42 | Inhibition of JNK in human MONO-MAC-6 cells assessed as reduction in LPS-induced... | 30347329 |
| MRC5 | IC50 | = | 51120.0 | nM | 4.29 | Antiproliferative activity against human MRC5 cells after 72 hrs by XTT assay | 26686931 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26686931 | 10.1016/j.ejmech.2015.11.031 | NON-PROTEIN TARGET | 3 |
| 26686931 | 10.1016/j.ejmech.2015.11.031 | DNA topoisomerase 1 | 2 |
| 26686931 | 10.1016/j.ejmech.2015.11.031 | DNA topoisomerase 2-alpha | 2 |
| 30347329 | 10.1016/j.ejmech.2018.10.023 | c-Jun N-terminal kinase, JNK | 2 |
| 26686931 | 10.1016/j.ejmech.2015.11.031 | MDA-MB-231 | 1 |
| 26686931 | 10.1016/j.ejmech.2015.11.031 | Unchecked | 1 |
| 26686931 | 10.1016/j.ejmech.2015.11.031 | MRC5 | 1 |
| 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 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine