Compound Detail
CHEMBL5202281
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CC(C)(C)c1cc(NC(=O)N[C@H]2CC[C@@H](Oc3ccc4nnc(N5CCC(O)CC5)n4c3)c3ccccc32)n(-c2ccc(CO)cc2)n1
Basic Information
| ChEMBL ID | CHEMBL5202281 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VLIFFKUVZXPQOC-XZWHSSHBSA-N |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
2
Publications
0
Known Names
Molecular Properties
650.8
MW (Da)
5.44
ALogP
10
HBA
4
HBD
142.1
PSA (Ų)
0.18
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 CHEMBL260 | IC50 | 9.4 | 9.4 | 0.4 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 16.0 | 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 | = | 0.4 | nM | 9.4 | Inhibition of human recombinant full length GST-tagged p38alpha expressed in Esc... | 35546685 |
| Unchecked | IC50 | = | 14.0 | nM | 7.85 | Inhibition of LPS-stimulated TNFalpha release in human PBMC cells preincubated f... | 35546685 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35546685 | 10.1021/acs.jmedchem.2c00115 | Mitogen-activated protein kinase 14 | 2 |
| 35546685 | 10.1021/acs.jmedchem.2c00115 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine