Compound Detail
CHEMBL4103539
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O=C(NCCN1CCOCC1)c1ccc2c(c1)C(=O)c1ccc(Nc3cc(NC(=O)c4cccs4)ccc3F)cc1CC2
Basic Information
| ChEMBL ID | CHEMBL4103539 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FJESFDXNJMFUKR-UHFFFAOYSA-N |
1
Targets
3
Activities
2
Assay Types
2
PK Parameters
2
Publications
0
Known Names
Molecular Properties
598.7
MW (Da)
5.27
ALogP
7
HBA
3
HBD
99.8
PSA (Ų)
0.26
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.22
Kd 1 meas. best 8.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 CHEMBL260 | IC50 | 9.22 | 8.34 | 0.6 | 2 |
| Mitogen-activated protein kinase 14 CHEMBL260 | Kd | 8.41 | 8.41 | 3.9 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ka | 5.32 | 10'5/M.s | Homo sapiens |
| T1/2 | 0.0925 | hr | Homo sapiens |
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 P38 alpha MAPK (unknown origin) by ELISA | 28834431 |
| Mitogen-activated protein kinase 14 | Kd | = | 3.9 | nM | 8.41 | Binding affinity to wild type human biotin labelled p38 alpha (9 to 352 residues... | 28834431 |
| Mitogen-activated protein kinase 14 | IC50 | = | 35.0 | nM | 7.46 | Inhibition of P38 alpha MAPK in human whole blood assessed as reduction in TNF-a... | 28834431 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28834431 | 10.1021/acs.jmedchem.7b00745 | Mitogen-activated protein kinase 14 | 7 |
| 28834431 | 10.1021/acs.jmedchem.7b00745 | Liver | 2 |
Data from ChEMBL 36 via Core Engine