Compound Detail
CHEMBL381743
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Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-c3ccc(CN4CCOCC4)nc3)c3ccccc23)cc1
Basic Information
| ChEMBL ID | CHEMBL381743 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KAZMQKPLIPWQNO-UHFFFAOYSA-N |
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
574.7
MW (Da)
7.17
ALogP
6
HBA
2
HBD
84.3
PSA (Ų)
0.22
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 9 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 9 CHEMBL4179 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| THP-1 CHEMBL614245 | IC50 | 8.1 | 8.075 | 8.0 | 2 |
| Blood CHEMBL613416 | IC50 | 6.66 | 6.65 | 220.0 | 2 |
| RAF proto-oncogene serine/threonine-protein kinase CHEMBL1906 | IC50 | 6.4 | 6.4 | 400.0 | 1 |
| Tyrosine-protein kinase ABL1 CHEMBL1862 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Proto-oncogene tyrosine-protein kinase Src CHEMBL267 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Tyrosine-protein kinase Lyn CHEMBL3905 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 9 | IC50 | = | 2.0 | nM | 8.7 | Inhibition of Jnk2 | 17560108 |
| THP-1 | IC50 | = | 8.0 | nM | 8.1 | Inhibition of LPS-induced TNFalpha production in human THP1 cells | 19356929 |
| THP-1 | IC50 | = | 9.0 | nM | 8.05 | Inhibition of LPS-induced TNFalpha production in THP1 cells | 17560108 |
| Blood | IC50 | = | 220.0 | nM | 6.66 | Inhibition of LPS-induced TNFalpha production in human whole blood | 19356929 |
| Blood | IC50 | = | 230.0 | nM | 6.64 | Inhibition of LPS-induced TNFalpha production in human whole blood | 17560108 |
| RAF proto-oncogene serine/threonine-protein kinase | IC50 | = | 400.0 | nM | 6.4 | Inhibition of cRaf | 17560108 |
| Proto-oncogene tyrosine-protein kinase Src | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of Src | 17560108 |
| Tyrosine-protein kinase Lyn | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of Lyn | 17560108 |
| Tyrosine-protein kinase ABL1 | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of Abl | 17560108 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17560108 | 10.1016/j.bmcl.2007.05.042 | Mus musculus | 2 |
| 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 | No relevant target | 1 |
| 17560108 | 10.1016/j.bmcl.2007.05.042 | Mitogen-activated protein kinase 9 | 1 |
| 17560108 | 10.1016/j.bmcl.2007.05.042 | RAF proto-oncogene serine/threonine-protein kinase | 1 |
| 17560108 | 10.1016/j.bmcl.2007.05.042 | Proto-oncogene tyrosine-protein kinase Src | 1 |
| 17560108 | 10.1016/j.bmcl.2007.05.042 | Tyrosine-protein kinase Lyn | 1 |
| 17560108 | 10.1016/j.bmcl.2007.05.042 | Tyrosine-protein kinase ABL1 | 1 |
| 17560108 | 10.1016/j.bmcl.2007.05.042 | Plasma | 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