Compound Detail
CHEMBL4071494
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Oc1ccc(-c2nc(-c3ccco3)c(-c3ccnc4[nH]c(-c5ccccc5)cc34)[nH]2)cc1
Basic Information
| ChEMBL ID | CHEMBL4071494 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XBXBVUDIXWJZJI-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
418.5
MW (Da)
6.25
ALogP
4
HBA
3
HBD
90.7
PSA (Ų)
0.32
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 CHEMBL260 | IC50 | 6.54 | 6.54 | 288.0 | 1 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 5.89 | 5.7067 | 1300.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 | IC50 | = | 288.0 | nM | 6.54 | Inhibition of p38alpha MAPK (unknown origin) assessed as decrease in ATF2 phosph... | 28482151 |
| Epidermal growth factor receptor | IC50 | = | 1300.0 | nM | 5.89 | Inhibition of recombinant human GST-tagged EGFR L858R mutant cytoplasmic domain ... | 28482151 |
| Epidermal growth factor receptor | IC50 | = | 1790.0 | nM | 5.75 | Inhibition of recombinant human GST-tagged wild type EGFR ( 668 to 1210 residues... | 28482151 |
| Epidermal growth factor receptor | IC50 | = | 3310.0 | nM | 5.48 | Inhibition of recombinant human GST-tagged EGFR L858R/T790M double mutant cytopl... | 28482151 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28482151 | 10.1021/acs.jmedchem.7b00178 | Epidermal growth factor receptor | 3 |
| 28482151 | 10.1021/acs.jmedchem.7b00178 | Mitogen-activated protein kinase 14 | 1 |
Data from ChEMBL 36 via Core Engine