Compound Detail
CHEMBL211303
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C[C@@H]1CN(c2nc(-c3ccc(Cl)cc3Cl)c3c(n2)N(c2c(Cl)cccc2Cl)C(=O)NC3)C[C@H](C)O1
Basic Information
| ChEMBL ID | CHEMBL211303 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WVVPOBMLBQXERZ-BETUJISGSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
553.3
MW (Da)
6.73
ALogP
5
HBA
1
HBD
70.6
PSA (Ų)
0.39
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 CHEMBL260 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| THP-1 CHEMBL614245 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 | IC50 | = | 2.0 | nM | 8.7 | Inhibition of p38alpha | 16750629 |
| THP-1 | IC50 | = | 500.0 | nM | 6.3 | Inhibition of LPS-stimulated TNFalpha release in human THP1 cells | 16750629 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16750629 | 10.1016/j.bmcl.2006.05.045 | Homo sapiens | 1 |
| 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 | THP-1 | 1 |
| 16750629 | 10.1016/j.bmcl.2006.05.045 | Mitogen-activated protein kinase 14 | 1 |
Data from ChEMBL 36 via Core Engine