Compound Detail
CHEMBL3780386
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COCC(=O)N(C)c1cc(COc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)c3ccccc23)ccn1
Basic Information
| ChEMBL ID | CHEMBL3780386 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AHJFDPDQMITANM-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
606.7
MW (Da)
6.86
ALogP
7
HBA
2
HBD
110.6
PSA (Ų)
0.19
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 8.22 | 8.16 | 6.0 | 2 |
| Mitogen-activated protein kinase 14 CHEMBL260 | IC50 | 7.57 | 7.57 | 27.0 | 1 |
| Mitogen-activated protein kinase 12 CHEMBL4674 | IC50 | 5.61 | 5.61 | 2438.0 | 1 |
| Tyrosine-protein kinase HCK CHEMBL3234 | IC50 | 5.06 | 5.06 | 8673.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 6.0 | nM | 8.22 | Antiinflammatory activity in differentiated human U937 cells assessed as inhibit... | 26800309 |
| NON-PROTEIN TARGET | IC50 | = | 8.0 | nM | 8.1 | Antiinflammatory activity in differentiated human U937 cells assessed as inhibit... | 26800309 |
| Mitogen-activated protein kinase 14 | IC50 | = | 27.0 | nM | 7.57 | Inhibition of human recombinant p38 alpha assessed as phosphorylation of MAPKAP-... | 26800309 |
| Mitogen-activated protein kinase 12 | IC50 | = | 2438.0 | nM | 5.61 | Inhibition of human recombinant p38 gamma assessed as phosphorylation of MAPKAP-... | 26800309 |
| Tyrosine-protein kinase HCK | IC50 | = | 8673.0 | nM | 5.06 | Inhibition of HCK (unknown origin) preincubated for 2 hrs followed by FRET pepti... | 26800309 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26800309 | 10.1021/acs.jmedchem.5b01029 | NON-PROTEIN TARGET | 4 |
| 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