Compound Detail
CHEMBL3613691
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CN(C)c1ccc(/C=C/C(=O)c2ccc3ncc(C(N)=O)c(Nc4ccc(Cl)cc4)c3c2)cc1
Basic Information
| ChEMBL ID | CHEMBL3613691 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JMDDILOQKYWRNN-LHHJGKSTSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
471.0
MW (Da)
5.69
ALogP
5
HBA
2
HBD
88.3
PSA (Ų)
0.27
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 5.46 | 5.46 | 3460.0 | 1 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 5.28 | 5.28 | 5283.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 3460.0 | nM | 5.46 | Anticancer against human MCF7 cells assessed as tumor growth inhibition after 72... | 26256032 |
| Epidermal growth factor receptor | IC50 | = | 5283.0 | nM | 5.28 | Inhibition of epidermal growth factor receptor kinase (unknown origin) using [33... | 26256032 |
| Epidermal growth factor receptor | IC50 | = | 5283.0 | nM | 5.28 | Inhibition of EGFR (unknown origin) | 36375337 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26256032 | 10.1016/j.ejmech.2015.07.030 | Epidermal growth factor receptor | 7 |
| 26256032 | 10.1016/j.ejmech.2015.07.030 | MCF7 | 1 |
| 26256032 | 10.1016/j.ejmech.2015.07.030 | Cyclin-dependent kinase 2 | 1 |
| 36375337 | 10.1016/j.ejmech.2022.114889 | Epidermal growth factor receptor | 1 |
Data from ChEMBL 36 via Core Engine