Compound Detail
CHEMBL213986
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O=C1NCc2c(-c3ccccc3Cl)nc(N3CCc4n[nH]cc4C3)nc2N1c1c(Cl)cccc1Cl
Basic Information
| ChEMBL ID | CHEMBL213986 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NRJVTEDJTWVQDN-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
526.8
MW (Da)
5.75
ALogP
5
HBA
2
HBD
90.0
PSA (Ų)
0.35
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 CHEMBL260 | IC50 | 8.72 | 8.72 | 1.9 | 1 |
| THP-1 CHEMBL614245 | IC50 | 7.55 | 7.55 | 28.0 | 1 |
| Homo sapiens CHEMBL372 | 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 | = | 1.9 | nM | 8.72 | Inhibition of p38alpha | 16750629 |
| THP-1 | IC50 | = | 28.0 | nM | 7.55 | Inhibition of LPS-stimulated TNFalpha release in human THP1 cells | 16750629 |
| Homo sapiens | IC50 | = | 500.0 | nM | 6.3 | 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 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 |
| 16750629 | 10.1016/j.bmcl.2006.05.045 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine