Compound Detail
CHEMBL219804
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Basic Information
| ChEMBL ID | CHEMBL219804 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RVTPPRYTUBCENU-UHFFFAOYSA-N |
6
Targets
8
Activities
2
Assay Types
7
PK Parameters
12
Publications
0
Known Names
Molecular Properties
385.3
MW (Da)
4.19
ALogP
4
HBA
1
HBD
60.9
PSA (Ų)
0.53
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 9.22
Ki 1 meas. best 5.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 CHEMBL2336 | IC50 | 9.22 | 9.22 | 0.6 | 1 |
| MAP kinase p38 CHEMBL2094115 | IC50 | 9.16 | 9.16 | 0.7 | 1 |
| THP-1 CHEMBL614245 | IC50 | 9.0 | 9.0 | 1.0 | 2 |
| Blood CHEMBL613416 | IC50 | 7.47 | 7.465 | 34.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 5.34 | 5.34 | 4600.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | Ki | 5.29 | 5.29 | 5100.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 1.6 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 1.3 | mL.min-1.kg-1 | Macaca mulatta |
| Cmax | 3500.0 | nM | Rattus norvegicus |
| F | 68.0 | % | Rattus norvegicus |
| F | 22.0 | % | Macaca mulatta |
| T1/2 | 6.5 | hr | Rattus norvegicus |
| T1/2 | 11.6 | hr | Macaca mulatta |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 | IC50 | = | 0.6 | nM | 9.22 | Inhibition of mouse p38alpha after 3 hrs by SPA method | 20378346 |
| MAP kinase p38 | IC50 | = | 0.69 | nM | 9.16 | Inhibition of p38 | 16945534 |
| THP-1 | IC50 | = | 1.0 | nM | 9.0 | Inhibition of TNFalpha release from LPS-stimulated human monocyte THP1 cells | 16945534 |
| THP-1 | IC50 | = | 1.0 | nM | 9.0 | Inhibition of LPS-induced TNFalpha production in human THP1 cells after 4 hrs by... | 20378346 |
| Blood | IC50 | = | 34.0 | nM | 7.47 | Inhibition of LPS-stimulated TNFalpha release in human whole blood | 16945534 |
| Blood | IC50 | = | 34.3 | nM | 7.46 | Inhibition of LPS-induced TNFalpha production in human whole blood | 20378346 |
| Unchecked | IC50 | = | 4600.0 | nM | 5.34 | Displacement of labeled diltiazem from calcium channel in guinea-pig hind limb s... | 20378346 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | Ki | = | 5100.0 | nM | 5.29 | Displacement of labeled MK-499 from human ERG in HEK293 cells | 20378346 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16945534 | 10.1016/j.bmcl.2006.06.084 | Rattus norvegicus | 19 |
| 16945534 | 10.1016/j.bmcl.2006.06.084 | Rhesus monkey | 4 |
| 16945534 | 10.1016/j.bmcl.2006.06.084 | Mus musculus | 1 |
| 16945534 | 10.1016/j.bmcl.2006.06.084 | MAP kinase p38 | 1 |
| 16945534 | 10.1016/j.bmcl.2006.06.084 | THP-1 | 1 |
| 16945534 | 10.1016/j.bmcl.2006.06.084 | Blood | 1 |
| 20378346 | 10.1016/j.bmcl.2010.03.069 | Mitogen-activated protein kinase 14 | 1 |
| 20378346 | 10.1016/j.bmcl.2010.03.069 | THP-1 | 1 |
| 20378346 | 10.1016/j.bmcl.2010.03.069 | Blood | 1 |
| 20378346 | 10.1016/j.bmcl.2010.03.069 | No relevant target | 1 |
| 20378346 | 10.1016/j.bmcl.2010.03.069 | Unchecked | 1 |
| 20378346 | 10.1016/j.bmcl.2010.03.069 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine