Compound Detail
CHEMBL4791108
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CCN1CCN(c2ccc(Nc3nc(Oc4ccc5ccc(=O)[nH]c5c4)c4sccc4n3)c(OC)c2)CC1
Basic Information
| ChEMBL ID | CHEMBL4791108 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CUUIKVBSCHGMLD-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
528.6
MW (Da)
5.22
ALogP
9
HBA
2
HBD
95.6
PSA (Ų)
0.30
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 6.48 | 6.48 | 330.0 | 1 |
| L02 CHEMBL4296457 | IC50 | 5.36 | 5.36 | 4400.0 | 1 |
| NCI-H1975 CHEMBL614348 | IC50 | 5.0 | 5.0 | 10050.0 | 1 |
| PC-9 CHEMBL614102 | IC50 | 4.61 | 4.61 | 24810.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 330.0 | nM | 6.48 | Inhibition of N-terminal GST-fused human EGFR L858R/T790M double mutant cytoplas... | 32402937 |
| L02 | IC50 | = | 4400.0 | nM | 5.36 | Cytotoxicity against human L0-2 cells assessed as reduction in cell viability me... | 32402937 |
| NCI-H1975 | IC50 | = | 10050.0 | nM | 5.0 | Antiproliferative activity against human H1975 cells harboring EGFR L858R/T790M ... | 32402937 |
| PC-9 | IC50 | = | 24810.0 | nM | 4.61 | 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 | 3 |
| 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