Compound Detail
CHEMBL5180778
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CCS(=O)(=O)n1cc(-c2nc(Nc3cc(Cl)c(N4CCC(N5CCN(C)CC5)CC4)cc3C)ncc2Cl)c2ccccc21
Basic Information
| ChEMBL ID | CHEMBL5180778 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IXOZQNKWHMMWAA-UHFFFAOYSA-N |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
642.7
MW (Da)
5.87
ALogP
9
HBA
1
HBD
86.6
PSA (Ų)
0.27
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 8.8 | 7.795 | 1.6 | 4 |
| BaF3 CHEMBL614524 | IC50 | 6.39 | 6.135 | 410.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 1.6 | nM | 8.8 | Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin) by ELISA | 35446588 |
| Epidermal growth factor receptor | IC50 | = | 4.7 | nM | 8.33 | Inhibition of EGFR 19 del/T790M/C797S mutant (unknown origin) by ELISA | 35446588 |
| Epidermal growth factor receptor | IC50 | = | 16.3 | nM | 7.79 | Inhibition of EGFR L858R/T790M mutant (unknown origin) by ELISA | 35446588 |
| BaF3 | IC50 | = | 410.0 | nM | 6.39 | Antiproliferative activity against mouse BaF3 cells stably expressing EGFR L858R... | 35446588 |
| Epidermal growth factor receptor | IC50 | = | 546.6 | nM | 6.26 | Inhibition of wild type EGFR (unknown origin) by ELISA | 35446588 |
| BaF3 | IC50 | = | 1320.0 | nM | 5.88 | Cytotoxicity against mouse IL-3 dependent BaF3 cells assessed as inhibition of c... | 35446588 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35446588 | 10.1021/acs.jmedchem.2c00168 | Epidermal growth factor receptor | 4 |
| 35446588 | 10.1021/acs.jmedchem.2c00168 | BaF3 | 2 |
Data from ChEMBL 36 via Core Engine