Compound Detail
CHEMBL2401995
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Cc1ccc(C(=O)NC2CC2)cc1NC(=O)c1ccc(-c2ccc(C(=O)N3CCCCC3)cc2)s1
Basic Information
| ChEMBL ID | CHEMBL2401995 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZBZUZJQNKUWJSS-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
487.6
MW (Da)
5.49
ALogP
4
HBA
2
HBD
78.5
PSA (Ų)
0.48
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 CHEMBL260 | IC50 | 9.1 | 9.1 | 0.8 | 1 |
| MAP kinase p38 CHEMBL2094115 | IC50 | 7.21 | 7.21 | 61.0 | 1 |
| Mitogen-activated protein kinase 11 CHEMBL3961 | IC50 | 6.96 | 6.96 | 109.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 | IC50 | = | 0.8 | nM | 9.1 | Inhibition of human p38alpha expressed in Escherichia coli using MBP as substrat... | 23746475 |
| MAP kinase p38 | IC50 | = | 61.0 | nM | 7.21 | Inhibition of p38 MAPK-mediated TNFalpha production in LPS-induced human PBMC pr... | 23746475 |
| Mitogen-activated protein kinase 11 | IC50 | = | 109.0 | nM | 6.96 | Inhibition of human p38beta expressed in Escherichia coli using MBP as substrate... | 23746475 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23746475 | 10.1016/j.bmcl.2013.05.047 | Unchecked | 1 |
| 23746475 | 10.1016/j.bmcl.2013.05.047 | Mitogen-activated protein kinase 11 | 1 |
| 23746475 | 10.1016/j.bmcl.2013.05.047 | Serum | 1 |
| 23746475 | 10.1016/j.bmcl.2013.05.047 | MAP kinase p38 | 1 |
| 23746475 | 10.1016/j.bmcl.2013.05.047 | Mitogen-activated protein kinase 14 | 1 |
Data from ChEMBL 36 via Core Engine