Compound Detail
CHEMBL2381513
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C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(CC(=O)OCC)CC4)cc3OC)ncc2Cl)c1
Basic Information
| ChEMBL ID | CHEMBL2381513 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XMKSGTQRQZLIOE-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
567.0
MW (Da)
4.48
ALogP
10
HBA
2
HBD
118.2
PSA (Ų)
0.25
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 6.15 | 6.15 | 707.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.84 | 5.84 | 1451.0 | 1 |
| NCI-H1975 CHEMBL614348 | IC50 | 5.82 | 5.82 | 1514.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 100.0 | nM | 7.0 | Cytotoxicity against gefitinib-sensitive human HCC827 cells harboring EGFR E746_... | 23668441 |
| ADMET | IC50 | = | 707.0 | nM | 6.15 | Cytotoxicity against human 16HBE14o- cells harboring wild type EGFR assessed as ... | 23668441 |
| A549 | IC50 | = | 1451.0 | nM | 5.84 | Cytotoxicity against human A549 cells harboring wild type EGFR and k-RAS mutatio... | 23668441 |
| NCI-H1975 | IC50 | = | 1514.0 | nM | 5.82 | Cytotoxicity against gefitinib-resistant human NCI-H1975 cells harboring EGFR L8... | 23668441 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23668441 | 10.1021/jm400463q | ADMET | 2 |
| 23668441 | 10.1021/jm400463q | A-431 | 1 |
| 23668441 | 10.1021/jm400463q | A549 | 1 |
| 23668441 | 10.1021/jm400463q | NCI-H1975 | 1 |
| 23668441 | 10.1021/jm400463q | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine