Compound Detail
CHEMBL4218285
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
CNC(=O)c1ccc(C)c(Nc2nccc(-c3cc(C#N)c4c(c3)[C@@](C)(CO)CN4)n2)c1
Basic Information
| ChEMBL ID | CHEMBL4218285 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AZLAULHUEAUCSF-XMMPIXPASA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
428.5
MW (Da)
3.10
ALogP
7
HBA
4
HBD
123.0
PSA (Ų)
0.49
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase kinase kinase 14 CHEMBL5888 | IC50 | 8.74 | 8.7 | 1.8 | 2 |
| JJN-3 CHEMBL4296444 | IC50 | 7.07 | 7.07 | 85.0 | 1 |
| KMS-12-BM CHEMBL4296455 | IC50 | 5.29 | 5.29 | 5188.0 | 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 | = | 1.8 | nM | 8.74 | Inhibition of recombinant human GST-tagged MAP3K14 autophosphorylation after 1 h... | 28947934 |
| Mitogen-activated protein kinase kinase kinase 14 | IC50 | = | 2.2 | nM | 8.66 | Inhibition of MAP3K14 in human L363 assessed as decrease in IKKalpha phosphoryla... | 28947934 |
| JJN-3 | IC50 | = | 85.0 | nM | 7.07 | Antiproliferative activity against human JJN-3 cells after 96 hrs by CellTiter-G... | 28947934 |
| KMS-12-BM | IC50 | = | 5188.0 | nM | 5.29 | Antiproliferative activity against human KMS-12-BM cells after 96 hrs by CellTit... | 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