Compound Detail
CHEMBL4848804
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COc1ncc(-c2cnc3[nH]cc(C(=O)c4cccc(NS(=O)(=O)Cc5ccccc5)c4F)c3c2)cn1
Basic Information
| ChEMBL ID | CHEMBL4848804 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VNUCFYAGMGVERJ-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
517.5
MW (Da)
4.34
ALogP
7
HBA
2
HBD
126.9
PSA (Ų)
0.29
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 9.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dual specificity mitogen-activated protein kinase kinase 4 CHEMBL2201 | Kd | 9.07 | 9.07 | 0.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dual specificity mitogen-activated protein kinase kinase 4 | Kd | = | 0.85 | nM | 9.07 | Binding affinity to GST tagged mouse MKK4 expressed in Escherichia coli expressi... | 33199152 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33199152 | 10.1016/j.ejmech.2020.112963 | Dual specificity mitogen-activated protein kinase kinase 4 | 2 |
| 33199152 | 10.1016/j.ejmech.2020.112963 | Serine/threonine-protein kinase B-raf | 1 |
| 33199152 | 10.1016/j.ejmech.2020.112963 | Mitogen-activated protein kinase kinase kinase kinase 5 | 1 |
| 33199152 | 10.1016/j.ejmech.2020.112963 | Dual specificity mitogen-activated protein kinase kinase 7 | 1 |
| 33199152 | 10.1016/j.ejmech.2020.112963 | Mitogen-activated protein kinase 8 | 1 |
| 33199152 | 10.1016/j.ejmech.2020.112963 | Mitogen-activated protein kinase kinase kinase 20 | 1 |
Data from ChEMBL 36 via Core Engine