Compound Detail
CHEMBL336001
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCn3ccnc3)c3ccccc23)cc1
Basic Information
| ChEMBL ID | CHEMBL336001 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FJPAWJIHSPCJMR-UHFFFAOYSA-N |
5
Targets
6
Activities
3
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
508.6
MW (Da)
6.55
ALogP
6
HBA
2
HBD
86.0
PSA (Ų)
0.26
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.66
EC50 2 meas. best 7.44
Kd 1 meas. best 10.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 CHEMBL2336 | Kd | 10.13 | 10.13 | 0.1 | 1 |
| Mitogen-activated protein kinase 14 CHEMBL260 | IC50 | 7.66 | 7.66 | 22.0 | 1 |
| Tumor necrosis factor CHEMBL1825 | EC50 | 7.44 | 6.7 | 36.0 | 2 |
| Mitogen-activated protein kinase 12 CHEMBL4674 | IC50 | 5.69 | 5.69 | 2050.0 | 1 |
| Tyrosine-protein kinase HCK CHEMBL3234 | IC50 | 5.31 | 5.31 | 4937.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 | Kd | = | 0.074 | nM | 10.13 | Kd value and murine Mitogen-activated protein kinase p38 alpha complex was calcu... | 14561087 |
| Mitogen-activated protein kinase 14 | IC50 | = | 22.0 | nM | 7.66 | Inhibition of human recombinant p38 alpha assessed as phosphorylation of MAPKAP-... | 26800309 |
| Tumor necrosis factor | EC50 | = | 36.0 | nM | 7.44 | Tested for inhibition of Tumor necrosis factor, alpha in THP cells | 14561087 |
| Tumor necrosis factor | EC50 | = | 1100.0 | nM | 5.96 | Tested for inhibition of Tumor necrosis factor, alpha in human whole blood | 14561087 |
| Mitogen-activated protein kinase 12 | IC50 | = | 2050.0 | nM | 5.69 | Inhibition of human recombinant p38 gamma assessed as phosphorylation of MAPKAP-... | 26800309 |
| Tyrosine-protein kinase HCK | IC50 | = | 4937.0 | nM | 5.31 | Inhibition of HCK (unknown origin) preincubated for 2 hrs followed by FRET pepti... | 26800309 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14561087 | 10.1021/jm030121k | Tumor necrosis factor | 4 |
| 14561087 | 10.1021/jm030121k | Mitogen-activated protein kinase 14 | 2 |
| 26800309 | 10.1021/acs.jmedchem.5b01029 | NON-PROTEIN TARGET | 2 |
| 14561087 | 10.1021/jm030121k | Mus musculus | 1 |
| 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