Compound Detail
CHEMBL4584630
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C=CC(=O)N1CCC[C@@H](n2nc(-c3cn(Cc4nc5ccc(Cl)cn5c4Br)nn3)c3c(N)ncnc32)C1
Basic Information
| ChEMBL ID | CHEMBL4584630 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GQYYHEIAOSIQRK-CQSZACIVSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
582.9
MW (Da)
3.13
ALogP
11
HBA
1
HBD
137.9
PSA (Ų)
0.31
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 7.07 | 7.025 | 85.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 6.17 | 6.17 | 669.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 85.0 | nM | 7.07 | Inhibition of wild type EGFR (unknown origin) by HTRF assay | 30768270 |
| Epidermal growth factor receptor | IC50 | = | 104.0 | nM | 6.98 | Inhibition of EGFR L858R/T790M double mutant (unknown origin) by HTRF assay | 30768270 |
| Unchecked | IC50 | = | 669.0 | nM | 6.17 | Inhibition of N-terminal His-tagged MKK7 beta1 S273D/T275D double mutant (unknow... | 30768270 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30768270 | 10.1021/acs.jmedchem.9b00102 | Epidermal growth factor receptor | 2 |
| 30768270 | 10.1021/acs.jmedchem.9b00102 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine