Compound Detail
CHEMBL495493
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Basic Information
| ChEMBL ID | CHEMBL495493 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KBVAYGZXOAZDKK-HNNXBMFYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
403.5
MW (Da)
4.40
ALogP
7
HBA
1
HBD
76.3
PSA (Ų)
0.54
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.4
Ki 1 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 CHEMBL260 | Ki | 9.52 | 9.52 | 0.3 | 1 |
| THP-1 CHEMBL614245 | IC50 | 9.4 | 9.4 | 0.4 | 1 |
| Blood CHEMBL613416 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 | Ki | = | 0.3 | nM | 9.52 | Inhibition of human recombinant GST-tagged p38alphaMAPK-induced ATF2 phosphoryla... | 18817364 |
| THP-1 | IC50 | = | 0.4 | nM | 9.4 | Inhibition of LPS-induced TNFalpha production in human THP1 cells after 3 hrs | 18817364 |
| Blood | IC50 | = | 2.0 | nM | 8.7 | Inhibition of TNF-induced IL8 production in human whole blood | 18817364 |
| Cytochrome P450 3A4 | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of CYP3A4 in human liver microsomes | 18817364 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18817364 | 10.1021/jm8005405 | Mitogen-activated protein kinase 14 | 1 |
| 18817364 | 10.1021/jm8005405 | THP-1 | 1 |
| 18817364 | 10.1021/jm8005405 | Blood | 1 |
| 18817364 | 10.1021/jm8005405 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine