Compound Detail
CHEMBL4789177
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CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2n[nH]c3ncc(-c4ccccc4OC)cc23)c1F
Basic Information
| ChEMBL ID | CHEMBL4789177 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UUBVBHAUPOOCKS-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
486.5
MW (Da)
4.29
ALogP
6
HBA
2
HBD
114.0
PSA (Ų)
0.36
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dual specificity mitogen-activated protein kinase kinase 4 CHEMBL2897 | IC50 | 6.3 | 6.15 | 500.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dual specificity mitogen-activated protein kinase kinase 4 | IC50 | = | 500.0 | nM | 6.3 | Inhibition of MKK4/(unknown origin) using JNK1 as substrate in presence of [gamm... | - |
| Dual specificity mitogen-activated protein kinase kinase 4 | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of MEKK2- induced activation of MKK4/(unknown origin) using JNK1 as s... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33794385 | 10.1016/j.ejmech.2021.113371 | Serine/threonine-protein kinase B-raf | 1 |
| 33794385 | 10.1016/j.ejmech.2021.113371 | Mitogen-activated protein kinase 8 | 1 |
| 33794385 | 10.1016/j.ejmech.2021.113371 | Mitogen-activated protein kinase kinase kinase kinase 5 | 1 |
| 33794385 | 10.1016/j.ejmech.2021.113371 | Dual specificity mitogen-activated protein kinase kinase 4 | 1 |
| 33794385 | 10.1016/j.ejmech.2021.113371 | Dual specificity mitogen-activated protein kinase kinase 7 | 1 |
| 33794385 | 10.1016/j.ejmech.2021.113371 | Mitogen-activated protein kinase kinase kinase 20 | 1 |
Data from ChEMBL 36 via Core Engine