Compound Detail
CHEMBL3092300
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O=C(Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1)N1CCC2(CC1)OCCO2
Basic Information
| ChEMBL ID | CHEMBL3092300 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YXSUNYVQHKBPDQ-KRWDZBQOSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
544.0
MW (Da)
4.70
ALogP
8
HBA
2
HBD
107.1
PSA (Ų)
0.48
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 5.77 | 5.53 | 1715.0 | 2 |
| A-431 CHEMBL614069 | IC50 | 5.66 | 5.66 | 2179.0 | 1 |
| NCI-H1975 CHEMBL614348 | IC50 | 4.49 | 4.49 | 32200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 1715.0 | nM | 5.77 | Inhibition of wild type EGFR (unknown origin) expressed in baculovirus expressio... | 24183742 |
| A-431 | IC50 | = | 2179.0 | nM | 5.66 | Antiproliferative activity against human A431 cells after 72 hrs by SRB assay | 24183742 |
| Epidermal growth factor receptor | IC50 | = | 5187.0 | nM | 5.29 | Inhibition of EGFR T790M/L858M double mutant (unknown origin) expressed in bacul... | 24183742 |
| NCI-H1975 | IC50 | = | 32200.0 | nM | 4.49 | Antiproliferative activity against human NCI-H1975 cells expressing EGFR T790M m... | 24183742 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24183742 | 10.1016/j.bmc.2013.09.049 | Epidermal growth factor receptor | 2 |
| 24183742 | 10.1016/j.bmc.2013.09.049 | NCI-H1975 | 1 |
| 24183742 | 10.1016/j.bmc.2013.09.049 | A-431 | 1 |
Data from ChEMBL 36 via Core Engine