Compound Detail
CHEMBL4644825
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CCS(=O)(=O)N1CCN(c2ccc(C#CC(C)(O)c3nccs3)cc2Nc2ncnc3[nH]ccc23)CC1
Basic Information
| ChEMBL ID | CHEMBL4644825 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZQFKSMVNRHIYQR-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
537.7
MW (Da)
2.89
ALogP
9
HBA
3
HBD
127.3
PSA (Ų)
0.32
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase kinase kinase 14 CHEMBL5888 | IC50 | 8.09 | 8.09 | 8.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase kinase kinase 14 | IC50 | = | 8.22 | nM | 8.09 | Inhibition of recombinant N-terminal GST-fused human NIK (319 to 947 residues) e... | 32479083 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32479083 | 10.1021/acs.jmedchem.0c00055 | T-cell | 2 |
| 32479083 | 10.1021/acs.jmedchem.0c00055 | J774 | 1 |
| 32479083 | 10.1021/acs.jmedchem.0c00055 | Mitogen-activated protein kinase kinase kinase 14 | 1 |
Data from ChEMBL 36 via Core Engine