Compound Detail
CHEMBL4211057
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CC(C)(O)COc1ccc(C#N)cc1Nc1nccc(-c2cc(C#N)c3c(c2)[C@@](C)(CO)CN3)n1
Basic Information
| ChEMBL ID | CHEMBL4211057 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JMYGNLMTXZTKNC-AREMUKBSSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
470.5
MW (Da)
3.46
ALogP
9
HBA
4
HBD
147.1
PSA (Ų)
0.41
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase kinase kinase 14 CHEMBL5888 | IC50 | 8.39 | 7.99 | 4.1 | 2 |
| JJN-3 CHEMBL4296444 | IC50 | 6.86 | 6.86 | 138.0 | 1 |
| KMS-12-BM CHEMBL4296455 | IC50 | 5.31 | 5.31 | 4898.0 | 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 | = | 4.1 | nM | 8.39 | Inhibition of recombinant human GST-tagged MAP3K14 autophosphorylation after 1 h... | 28947934 |
| Mitogen-activated protein kinase kinase kinase 14 | IC50 | = | 25.7 | nM | 7.59 | Inhibition of MAP3K14 in human L363 assessed as decrease in IKKalpha phosphoryla... | 28947934 |
| JJN-3 | IC50 | = | 138.0 | nM | 6.86 | Antiproliferative activity against human JJN-3 cells after 96 hrs by CellTiter-G... | 28947934 |
| KMS-12-BM | IC50 | = | 4898.0 | nM | 5.31 | 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