Compound Detail
CHEMBL4779681
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O=c1ccc2ccc(Oc3nc(Nc4ccc(N5CCC(N6CCCCC6)CC5)c(F)c4)nc4ccsc34)cc2[nH]1
Basic Information
| ChEMBL ID | CHEMBL4779681 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QJAYBSRSVRQCAB-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
570.7
MW (Da)
6.66
ALogP
8
HBA
2
HBD
86.4
PSA (Ų)
0.24
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 6.96 | 5.935 | 110.0 | 2 |
| L02 CHEMBL4296457 | IC50 | 5.25 | 5.25 | 5600.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.98 | 4.98 | 10370.0 | 1 |
| NCI-H1975 CHEMBL614348 | IC50 | 4.96 | 4.96 | 10890.0 | 1 |
| PC-9 CHEMBL614102 | IC50 | 4.78 | 4.78 | 16730.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 110.0 | nM | 6.96 | Inhibition of N-terminal GST-fused human EGFR L858R/T790M double mutant cytoplas... | 32402937 |
| L02 | IC50 | = | 5600.0 | nM | 5.25 | Cytotoxicity against human L0-2 cells assessed as reduction in cell viability me... | 32402937 |
| A549 | IC50 | = | 10370.0 | nM | 4.98 | Antiproliferative activity against human A549 cells harboring wild type EGFR ass... | 32402937 |
| NCI-H1975 | IC50 | = | 10890.0 | nM | 4.96 | Antiproliferative activity against human H1975 cells harboring EGFR L858R/T790M ... | 32402937 |
| Epidermal growth factor receptor | IC50 | = | 12430.0 | nM | 4.91 | Inhibition of N-terminal GST-fused human wild type EGFR cytoplasmic domain (669 ... | 32402937 |
| PC-9 | IC50 | = | 16730.0 | nM | 4.78 | Antiproliferative activity against human PC9 cells harboring EGFRdel19 mutant as... | 32402937 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32402937 | 10.1016/j.ejmech.2020.112388 | Epidermal growth factor receptor | 5 |
| 32402937 | 10.1016/j.ejmech.2020.112388 | Unchecked | 1 |
| 32402937 | 10.1016/j.ejmech.2020.112388 | NCI-H1975 | 1 |
| 32402937 | 10.1016/j.ejmech.2020.112388 | A549 | 1 |
| 32402937 | 10.1016/j.ejmech.2020.112388 | PC-9 | 1 |
| 32402937 | 10.1016/j.ejmech.2020.112388 | L02 | 1 |
Data from ChEMBL 36 via Core Engine