Compound Detail
CHEMBL4857316
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O=C(c1cccc(NS(=O)(=O)Cc2ccccc2)c1F)c1c[nH]c2ncc(-c3cnc(C4CC4)nc3)cc12
Basic Information
| ChEMBL ID | CHEMBL4857316 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AFFJTSUEUAVTPG-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
527.6
MW (Da)
5.21
ALogP
6
HBA
2
HBD
117.7
PSA (Ų)
0.27
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 8.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dual specificity mitogen-activated protein kinase kinase 4 CHEMBL2201 | Kd | 8.96 | 8.96 | 1.1 | 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 | = | 1.1 | nM | 8.96 | 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