Compound Detail
CHEMBL343227
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Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCc3cccnc3)c3ccccc23)cc1
Basic Information
| ChEMBL ID | CHEMBL343227 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PQRNFUISVXRWPF-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
519.6
MW (Da)
7.29
ALogP
5
HBA
2
HBD
81.1
PSA (Ų)
0.24
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.92
Kd 1 meas. best 9.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 CHEMBL2336 | Kd | 9.28 | 9.28 | 0.5 | 1 |
| Mitogen-activated protein kinase 14 CHEMBL260 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
| Mitogen-activated protein kinase 12 CHEMBL4674 | IC50 | 6.21 | 6.21 | 616.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 | Kd | = | 0.52 | nM | 9.28 | Kd value and murine Mitogen-activated protein kinase p38 alpha complex was calcu... | 14561087 |
| Mitogen-activated protein kinase 14 | IC50 | = | 12.0 | nM | 7.92 | Inhibition of human recombinant p38 alpha assessed as phosphorylation of MAPKAP-... | 26800309 |
| Mitogen-activated protein kinase 12 | IC50 | = | 616.0 | nM | 6.21 | Inhibition of human recombinant p38 gamma assessed as phosphorylation of MAPKAP-... | 26800309 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14561087 | 10.1021/jm030121k | Mitogen-activated protein kinase 14 | 2 |
| 26800309 | 10.1021/acs.jmedchem.5b01029 | NON-PROTEIN TARGET | 2 |
| 26800309 | 10.1021/acs.jmedchem.5b01029 | Mitogen-activated protein kinase 12 | 1 |
| 26800309 | 10.1021/acs.jmedchem.5b01029 | Tyrosine-protein kinase HCK | 1 |
| 26800309 | 10.1021/acs.jmedchem.5b01029 | Mitogen-activated protein kinase 14 | 1 |
Data from ChEMBL 36 via Core Engine