Compound Detail
CHEMBL523374
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Basic Information
| ChEMBL ID | CHEMBL523374 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RXQPWAXTLUQACC-AWEZNQCLSA-N |
7
Targets
7
Activities
2
Assay Types
8
PK Parameters
13
Publications
0
Known Names
Molecular Properties
389.5
MW (Da)
4.01
ALogP
7
HBA
1
HBD
76.3
PSA (Ų)
0.57
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.4
Ki 2 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 CHEMBL260 | Ki | 9.4 | 9.4 | 0.4 | 1 |
| THP-1 CHEMBL614245 | IC50 | 9.4 | 9.4 | 0.4 | 1 |
| Mitogen-activated protein kinase 11 CHEMBL3961 | Ki | 8.74 | 8.74 | 1.8 | 1 |
| Blood CHEMBL613416 | IC50 | 8.48 | 8.48 | 3.3 | 1 |
| Platelet-derived growth factor receptor beta CHEMBL1913 | IC50 | 6.08 | 6.08 | 830.0 | 1 |
| Mast/stem cell growth factor receptor Kit CHEMBL1936 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.89 | 4.89 | 13000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 8.724 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 24.12 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 2670.36 | nM | Rattus norvegicus |
| Cmax | 7.0 | nM | Rattus norvegicus |
| F | 67.0 | % | Rattus norvegicus |
| T1/2 | 2.8 | hr | Rattus norvegicus |
| Tmax | 1.7 | hr | Rattus norvegicus |
| Vd | 2.401 | L.kg-1 | 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 after 3 hrs | 18817364 |
| Mitogen-activated protein kinase 14 | Ki | = | 0.4 | nM | 9.4 | Inhibition of human recombinant GST-tagged p38alphaMAPK-induced ATF2 phosphoryla... | 18817364 |
| Mitogen-activated protein kinase 11 | Ki | = | 1.8 | nM | 8.74 | Inhibition of human recombinant GST-tagged p38beta-induced ATF2 phosphorylation | 18817364 |
| Blood | IC50 | = | 3.3 | nM | 8.48 | Inhibition of TNF-induced IL8 production in human whole blood | 18817364 |
| Platelet-derived growth factor receptor beta | IC50 | = | 830.0 | nM | 6.08 | Inhibition of PDGFRbeta | 18817364 |
| Mast/stem cell growth factor receptor Kit | IC50 | = | 1600.0 | nM | 5.8 | Inhibition of c-KIT | 18817364 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 13000.0 | nM | 4.89 | Inhibition of human ERG by manual electrophysiology | 18817364 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18817364 | 10.1021/jm8005405 | Unchecked | 30 |
| 18817364 | 10.1021/jm8005405 | Rattus norvegicus | 11 |
| 18817364 | 10.1021/jm8005405 | Mitogen-activated protein kinase 14 | 10 |
| 18817364 | 10.1021/jm8005405 | Plasma | 2 |
| 18817364 | 10.1021/jm8005405 | Liver microsomes | 2 |
| 18817364 | 10.1021/jm8005405 | Mitogen-activated protein kinase 11 | 2 |
| 18817364 | 10.1021/jm8005405 | Platelet-derived growth factor receptor beta | 2 |
| 18817364 | 10.1021/jm8005405 | Mast/stem cell growth factor receptor Kit | 2 |
| 18817364 | 10.1021/jm8005405 | THP-1 | 1 |
| 18817364 | 10.1021/jm8005405 | Blood | 1 |
| 18817364 | 10.1021/jm8005405 | Cytochrome P450 3A4 | 1 |
| 18817364 | 10.1021/jm8005405 | Nuclear receptor subfamily 1 group I member 2 | 1 |
| 18817364 | 10.1021/jm8005405 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine