Compound Detail
CHEMBL498029
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CN1CCC(n2cc(CNc3cc(Cl)c4ncc(C#N)c(Nc5ccc(F)c(Cl)c5)c4c3)nn2)CC1
Basic Information
| ChEMBL ID | CHEMBL498029 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZLCJQOQCUYDZNR-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
525.4
MW (Da)
5.77
ALogP
8
HBA
2
HBD
94.7
PSA (Ų)
0.33
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase kinase kinase 8 CHEMBL4899 | IC50 | 8.66 | 8.66 | 2.2 | 1 |
| Blood CHEMBL613416 | IC50 | 5.39 | 5.39 | 4100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase kinase kinase 8 | IC50 | = | 2.2 | nM | 8.66 | Inhibition of Tpl2 kinase by ELISA | 19464884 |
| Blood | IC50 | = | 4100.0 | nM | 5.39 | Inhibition of LPS-induced TNFalpha production in human whole blood | 19464884 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19464884 | 10.1016/j.bmcl.2009.05.009 | Unchecked | 6 |
| 19464884 | 10.1016/j.bmcl.2009.05.009 | Blood | 1 |
| 19464884 | 10.1016/j.bmcl.2009.05.009 | Mitogen-activated protein kinase kinase kinase 8 | 1 |
| 19464884 | 10.1016/j.bmcl.2009.05.009 | No relevant target | 1 |
| 19464884 | 10.1016/j.bmcl.2009.05.009 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine