Compound Detail
CHEMBL493671
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Basic Information
| ChEMBL ID | CHEMBL493671 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XANMCBRIKIVXBI-ZDUSSCGKSA-N |
8
Targets
8
Activities
1
Assay Types
5
PK Parameters
12
Publications
0
Known Names
Molecular Properties
415.4
MW (Da)
4.83
ALogP
4
HBA
1
HBD
64.1
PSA (Ų)
0.65
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| THP-1 CHEMBL614245 | IC50 | 9.4 | 9.4 | 0.4 | 1 |
| Mitogen-activated protein kinase 14 CHEMBL260 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Blood CHEMBL613416 | IC50 | 8.57 | 8.57 | 2.7 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.06 | 7.06 | 88.0 | 1 |
| Tyrosine-protein kinase Lyn CHEMBL3905 | IC50 | 6.02 | 6.02 | 954.0 | 1 |
| Mast/stem cell growth factor receptor Kit CHEMBL1936 | IC50 | 5.97 | 5.97 | 1061.0 | 1 |
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 5.57 | 5.57 | 2680.0 | 1 |
| Mitogen-activated protein kinase 9 CHEMBL4179 | IC50 | 5.11 | 5.11 | 7772.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 51.1 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 21097.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 5.833 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 72.0 | % | Rattus norvegicus |
| T1/2 | 9.9 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| THP-1 | IC50 | = | 0.4 | nM | 9.4 | Inhibition of LPS-induced TNFalpha production in human THP1 cells | 18817365 |
| Mitogen-activated protein kinase 14 | IC50 | = | 1.0 | nM | 9.0 | Inhibition of p38alpha | 18817365 |
| Blood | IC50 | = | 2.7 | nM | 8.57 | Inhibition of TNF-alpha-induced IL8 production in human whole blood cells | 18817365 |
| Unchecked | IC50 | = | 88.0 | nM | 7.06 | Inhibition of PDGFR | 18817365 |
| Tyrosine-protein kinase Lyn | IC50 | = | 954.0 | nM | 6.02 | Inhibition of Lyn | 18817365 |
| Mast/stem cell growth factor receptor Kit | IC50 | = | 1061.0 | nM | 5.97 | Inhibition of cKit | 18817365 |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 2680.0 | nM | 5.57 | Inhibition of KDR | 18817365 |
| Mitogen-activated protein kinase 9 | IC50 | = | 7772.0 | nM | 5.11 | Inhibition of JNK2 | 18817365 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18817365 | 10.1021/jm8005417 | Rattus norvegicus | 8 |
| 18817365 | 10.1021/jm8005417 | Tyrosine-protein kinase Lyn | 1 |
| 18817365 | 10.1021/jm8005417 | Unchecked | 1 |
| 18817365 | 10.1021/jm8005417 | Mitogen-activated protein kinase 14 | 1 |
| 18817365 | 10.1021/jm8005417 | Vascular endothelial growth factor receptor 2 | 1 |
| 18817365 | 10.1021/jm8005417 | Tyrosine-protein kinase Lck | 1 |
| 18817365 | 10.1021/jm8005417 | Mast/stem cell growth factor receptor Kit | 1 |
| 18817365 | 10.1021/jm8005417 | Mitogen-activated protein kinase 8 | 1 |
| 18817365 | 10.1021/jm8005417 | Mitogen-activated protein kinase 9 | 1 |
| 18817365 | 10.1021/jm8005417 | Mitogen-activated protein kinase 10 | 1 |
| 18817365 | 10.1021/jm8005417 | THP-1 | 1 |
| 18817365 | 10.1021/jm8005417 | Blood | 1 |
Data from ChEMBL 36 via Core Engine