Compound Detail
CHEMBL3091671
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COc1cc2c(cc1OC)CN(CC(=O)Nc1ccc3c(c1)/C(=C/c1cccs1)C(=O)N3)CC2
Basic Information
| ChEMBL ID | CHEMBL3091671 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CXVKYEFDPZSRCC-BKUYFWCQSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
475.6
MW (Da)
4.25
ALogP
6
HBA
2
HBD
79.9
PSA (Ų)
0.52
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.35 | 7.35 | 45.0 | 1 |
| A549 CHEMBL392 | IC50 | 6.18 | 6.18 | 660.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 45.0 | nM | 7.35 | Cytotoxicity against human HCC827 cells after 24 to 72 hrs by haemocytometry | 24900620 |
| A549 | IC50 | = | 660.0 | nM | 6.18 | Cytotoxicity against human A549 cells after 24 to 72 hrs by haemocytometry | 24900620 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900620 | 10.1021/ml400162g | A549 | 12 |
| 24900620 | 10.1021/ml400162g | Unchecked | 5 |
| 24900620 | 10.1021/ml400162g | MDA-MB-231 | 1 |
| 24900620 | 10.1021/ml400162g | Receptor tyrosine-protein kinase erbB-2 | 1 |
| 24900620 | 10.1021/ml400162g | Epidermal growth factor receptor | 1 |
| 24900620 | 10.1021/ml400162g | NON-PROTEIN TARGET | 1 |
| 26498573 | 10.1016/j.ejmech.2015.10.020 | ASPC1 | 1 |
Data from ChEMBL 36 via Core Engine