Compound Detail
CHEMBL5193609
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CCS(=O)(=O)n1cc2c3ccc(cc31)OCCCCCCOc1cc(c(C)cc1N1CCOCC1)Nc1ncc(Cl)c-2n1
Basic Information
| ChEMBL ID | CHEMBL5193609 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SOZJLUNPQMFFFL-UHFFFAOYSA-N |
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
626.2
MW (Da)
6.17
ALogP
10
HBA
1
HBD
107.8
PSA (Ų)
0.29
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 10.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| BaF3 CHEMBL614524 | IC50 | 10.28 | 7.8 | 0.1 | 3 |
| PC-9 CHEMBL614102 | IC50 | 9.19 | 9.19 | 0.6 | 1 |
| A-431 CHEMBL614069 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 7.63 | 7.07 | 23.6 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| BaF3 | IC50 | = | 0.052 | nM | 10.28 | Antiproliferative activity against mouse BaF3 cells harboring EGFR 19 del/T790M/... | 35446588 |
| PC-9 | IC50 | = | 0.644 | nM | 9.19 | Antiproliferative activity against human osimertinib-resistant PC-9 cells harbor... | 35446588 |
| A-431 | IC50 | = | 2.003 | nM | 8.7 | Antiproliferative activity against human A-431 cells harboring wild type EGFR as... | 35446588 |
| Epidermal growth factor receptor | IC50 | = | 23.6 | nM | 7.63 | Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin) by ELISA | 35446588 |
| BaF3 | IC50 | = | 36.0 | nM | 7.44 | Antiproliferative activity against mouse BaF3 cells stably expressing EGFR L858R... | 35446588 |
| Epidermal growth factor receptor | IC50 | = | 307.5 | nM | 6.51 | Inhibition of wild type EGFR (unknown origin) by ELISA | 35446588 |
| BaF3 | IC50 | = | 2083.0 | nM | 5.68 | 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 | 6 |
| 35446588 | 10.1021/acs.jmedchem.2c00168 | BaF3 | 3 |
| 35446588 | 10.1021/acs.jmedchem.2c00168 | Unchecked | 2 |
| 35446588 | 10.1021/acs.jmedchem.2c00168 | A-431 | 1 |
| 35446588 | 10.1021/acs.jmedchem.2c00168 | PC-9 | 1 |
Data from ChEMBL 36 via Core Engine