Compound Detail
CHEMBL5202397
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C[C@H]1CCCCN1c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(C(C)(C)C)nn4-c4cnn(CCN5CCOCC5)c4)c4ccccc43)cn12
Basic Information
| ChEMBL ID | CHEMBL5202397 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MSSHWENRKDIVFA-ZIINUWHCSA-N |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
2
Publications
0
Known Names
Molecular Properties
721.9
MW (Da)
5.90
ALogP
12
HBA
2
HBD
131.9
PSA (Ų)
0.19
QED
3
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 CHEMBL260 | IC50 | 9.3 | 9.3 | 0.5 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.74 | 8.74 | 1.8 | 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 | = | 0.5 | nM | 9.3 | Inhibition of human recombinant full length GST-tagged p38alpha expressed in Esc... | 35546685 |
| Unchecked | IC50 | = | 1.8 | nM | 8.74 | 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