Compound Detail
CHEMBL255410
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Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)/C(=N\O)c2ccc(OCCN3CCOCC3)c3ccccc23)cc1
Basic Information
| ChEMBL ID | CHEMBL255410 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DDCFMVJIAYONGG-GXVXDJONSA-N |
2
Targets
3
Activities
1
Assay Types
6
PK Parameters
3
Publications
0
Known Names
Molecular Properties
555.7
MW (Da)
5.16
ALogP
8
HBA
2
HBD
101.2
PSA (Ų)
0.18
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 CHEMBL260 | IC50 | 7.64 | 7.23 | 23.0 | 2 |
| THP-1 CHEMBL614245 | IC50 | 7.64 | 7.64 | 23.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 36000.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 15.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 8098.19 | nM | Rattus norvegicus |
| F | 100.0 | % | Rattus norvegicus |
| T1/2 | 1.4 | hr | Rattus norvegicus |
| Tmax | 1.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 | IC50 | = | 23.0 | nM | 7.64 | Inhibition of human p38-alpha kinase | 18325768 |
| THP-1 | IC50 | = | 23.0 | nM | 7.64 | Inhibition of LPS-induced TNFalpha production in human THP1 cells | 18325768 |
| Mitogen-activated protein kinase 14 | IC50 | = | 150.0 | nM | 6.82 | Inhibition of human p38-alpha kinase phosphorylation | 18325768 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18325768 | 10.1016/j.bmcl.2008.02.033 | Rattus norvegicus | 7 |
| 18325768 | 10.1016/j.bmcl.2008.02.033 | Mitogen-activated protein kinase 14 | 2 |
| 18325768 | 10.1016/j.bmcl.2008.02.033 | THP-1 | 1 |
Data from ChEMBL 36 via Core Engine