Compound Detail
CHEMBL410761
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Cn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(-c2ccc(CN3CCOCC3)nc2)c2ccccc12
Basic Information
| ChEMBL ID | CHEMBL410761 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HTEMUDPCVAMLEB-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
498.6
MW (Da)
5.41
ALogP
6
HBA
2
HBD
84.3
PSA (Ų)
0.38
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.54
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| THP-1 | IC50 | = | 29.0 | nM | 7.54 | Inhibition of LPS-induced TNFalpha production in human THP1 cells | 19356929 |
| THP-1 | IC50 | = | 32.0 | nM | 7.5 | Inhibition of LPS-induced TNFalpha production in THP1 cells | 17560108 |
| Blood | IC50 | = | 230.0 | nM | 6.64 | Inhibition of LPS-induced TNFalpha production in human whole blood | 19356929 |
| Blood | IC50 | = | 950.0 | nM | 6.02 | Inhibition of LPS-induced TNFalpha production in human whole blood | 17560108 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17560108 | 10.1016/j.bmcl.2007.05.042 | THP-1 | 1 |
| 17560108 | 10.1016/j.bmcl.2007.05.042 | Blood | 1 |
| 17560108 | 10.1016/j.bmcl.2007.05.042 | Mus musculus | 1 |
| 19356929 | 10.1016/j.bmcl.2009.03.104 | Blood | 1 |
| 19356929 | 10.1016/j.bmcl.2009.03.104 | THP-1 | 1 |
| 19356929 | 10.1016/j.bmcl.2009.03.104 | Mitogen-activated protein kinase 14 | 1 |
Data from ChEMBL 36 via Core Engine