Compound Detail
CHEMBL4214523
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CNC(=O)c1ccc(OC(C)C)c(Nc2nccc(-c3cc(C#N)c4c(c3)[C@@](C)(CO)CN4)n2)c1
Basic Information
| ChEMBL ID | CHEMBL4214523 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MTYLWTUJDYRYMS-AREMUKBSSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
472.6
MW (Da)
3.58
ALogP
8
HBA
4
HBD
132.2
PSA (Ų)
0.41
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase kinase kinase 14 CHEMBL5888 | IC50 | 8.26 | 7.985 | 5.5 | 2 |
| JJN-3 CHEMBL4296444 | IC50 | 6.54 | 6.54 | 288.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase kinase kinase 14 | IC50 | = | 5.5 | nM | 8.26 | Inhibition of recombinant human GST-tagged MAP3K14 autophosphorylation after 1 h... | 28947934 |
| Mitogen-activated protein kinase kinase kinase 14 | IC50 | = | 19.5 | nM | 7.71 | Inhibition of MAP3K14 in human L363 assessed as decrease in IKKalpha phosphoryla... | 28947934 |
| JJN-3 | IC50 | = | 288.0 | nM | 6.54 | Antiproliferative activity against human JJN-3 cells after 96 hrs by CellTiter-G... | 28947934 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28947934 | 10.1021/acsmedchemlett.7b00330 | Mitogen-activated protein kinase kinase kinase 14 | 2 |
| 28947934 | 10.1021/acsmedchemlett.7b00330 | JJN-3 | 1 |
| 28947934 | 10.1021/acsmedchemlett.7b00330 | KMS-12-BM | 1 |
Data from ChEMBL 36 via Core Engine