Compound Detail
CHEMBL211795
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CN(C)CCN1CCN(c2nc(-c3ccccc3Cl)c3c(n2)N(c2c(Cl)cccc2Cl)C(=O)NC3)CC1
Basic Information
| ChEMBL ID | CHEMBL211795 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WZAKHOAIQXFVJG-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
560.9
MW (Da)
5.15
ALogP
6
HBA
1
HBD
67.8
PSA (Ų)
0.45
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 CHEMBL260 | IC50 | 9.3 | 9.3 | 0.5 | 1 |
| THP-1 CHEMBL614245 | IC50 | 8.64 | 8.64 | 2.3 | 1 |
| Homo sapiens CHEMBL372 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 | IC50 | = | 0.5 | nM | 9.3 | Inhibition of p38alpha | 16750629 |
| THP-1 | IC50 | = | 2.3 | nM | 8.64 | Inhibition of LPS-stimulated TNFalpha release in human THP1 cells | 16750629 |
| Homo sapiens | IC50 | = | 100.0 | nM | 7.0 | Inhibition of LPS-stimulated TNFalpha release in human whole blood | 16750629 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16750629 | 10.1016/j.bmcl.2006.05.045 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 16750629 | 10.1016/j.bmcl.2006.05.045 | Voltage-gated L-type calcium channel | 1 |
| 16750629 | 10.1016/j.bmcl.2006.05.045 | Homo sapiens | 1 |
| 16750629 | 10.1016/j.bmcl.2006.05.045 | THP-1 | 1 |
| 16750629 | 10.1016/j.bmcl.2006.05.045 | Mitogen-activated protein kinase 14 | 1 |
Data from ChEMBL 36 via Core Engine