Compound Detail
CHEMBL3899461
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c1ccc(-c2cc3c(cn2)ncc2ncn(-c4ccc5nc(NCCN6CCOCC6)sc5c4)c23)cc1
Basic Information
| ChEMBL ID | CHEMBL3899461 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WJOPLUBIUOVUKG-UHFFFAOYSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
507.6
MW (Da)
4.99
ALogP
9
HBA
1
HBD
81.0
PSA (Ų)
0.34
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase kinase kinase 8 CHEMBL4899 | IC50 | 7.8 | 6.63 | 16.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase kinase kinase 8 | IC50 | = | 16.0 | nM | 7.8 | Inhibition of human COT (66 to 395 residues) expressed in Sf21 cells using 5-Flu... | 27502541 |
| Mitogen-activated protein kinase kinase kinase 8 | IC50 | = | 270.0 | nM | 6.57 | Inhibition of COT in LPS-stimulated human PBMC assessed as reduction in TNFalpha... | 27502541 |
| Mitogen-activated protein kinase kinase kinase 8 | IC50 | = | 280.0 | nM | 6.55 | Inhibition of COT in LPS-stimulated human PBMC assessed as reduction in ERK1/2 p... | 27502541 |
| Mitogen-activated protein kinase kinase kinase 8 | IC50 | = | 2500.0 | nM | 5.6 | Inhibition of COT in LPS-stimulated human whole blood assessed as reduction in T... | 27502541 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27502541 | 10.1021/acs.jmedchem.6b00598 | Mitogen-activated protein kinase kinase kinase 8 | 4 |
| 27502541 | 10.1021/acs.jmedchem.6b00598 | No relevant target | 4 |
| 27502541 | 10.1021/acs.jmedchem.6b00598 | Molecular identity unknown | 1 |
Data from ChEMBL 36 via Core Engine