Compound Detail
CHEMBL3353400
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C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cnn4ccccc34)n2)c(OC)cc1N1CCN(C(=O)[C@H](C)O)CC1
Basic Information
| ChEMBL ID | CHEMBL3353400 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VEDKPNPRFKDNNC-KRWDZBQOSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
577.0
MW (Da)
3.35
ALogP
10
HBA
3
HBD
137.2
PSA (Ų)
0.27
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NCI-H1975 CHEMBL614348 | IC50 | 7.12 | 7.12 | 75.0 | 1 |
| PC-9 CHEMBL614102 | IC50 | 6.75 | 6.75 | 179.0 | 1 |
| LoVo CHEMBL614721 | IC50 | 4.99 | 4.99 | 10300.0 | 1 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 4.12 | 4.12 | 75000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NCI-H1975 | IC50 | = | 75.0 | nM | 7.12 | Antiproliferative activity against human NCI-H1975 cells harboring EGFR L858R/T7... | 38879996 |
| PC-9 | IC50 | = | 179.0 | nM | 6.75 | Antiproliferative activity against human PC-9 cells harboring EGFR Del19 mutant ... | 38879996 |
| LoVo | IC50 | = | 10300.0 | nM | 4.99 | Antiproliferative activity against human LoVo cells harboring wild-type EGFR ass... | 38879996 |
| Epidermal growth factor receptor | IC50 | = | 75000.0 | nM | 4.12 | Inhibition of EGFR L858R/T790M double mutant phosphorylation in human NCI-H1975 ... | 25271963 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25271963 | 10.1021/jm500973a | Epidermal growth factor receptor | 3 |
| 38879996 | 10.1016/j.bmc.2024.117796 | NCI-H1975 | 1 |
| 38879996 | 10.1016/j.bmc.2024.117796 | PC-9 | 1 |
| 38879996 | 10.1016/j.bmc.2024.117796 | LoVo | 1 |
Data from ChEMBL 36 via Core Engine