Compound Detail
CHEMBL4216964
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
Cc1cc(CCN2CCOCC2)c(C#N)cc1Nc1nccc(-c2cc(C#N)c3c(c2)[C@@](C)(CO)CN3)n1
Basic Information
| ChEMBL ID | CHEMBL4216964 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VQBPWNWQPUQVHN-GDLZYMKVSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
509.6
MW (Da)
3.49
ALogP
9
HBA
3
HBD
130.1
PSA (Ų)
0.44
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase kinase kinase 14 CHEMBL5888 | IC50 | 8.89 | 8.815 | 1.3 | 2 |
| JJN-3 CHEMBL4296444 | IC50 | 7.54 | 7.54 | 29.0 | 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 | = | 1.3 | nM | 8.89 | Inhibition of MAP3K14 in human L363 assessed as decrease in IKKalpha phosphoryla... | 28947934 |
| 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 |
| JJN-3 | IC50 | = | 29.0 | nM | 7.54 | 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