Compound Detail
CHEMBL3091672
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COc1cc2c(cc1OC)CN(CC(=O)Nc1ccc3c(c1)/C(=C\c1nccn1C)C(=O)N3)CC2
Basic Information
| ChEMBL ID | CHEMBL3091672 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UXBRVJKDXOQYFD-DEDYPNTBSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
473.5
MW (Da)
2.93
ALogP
7
HBA
2
HBD
97.7
PSA (Ų)
0.53
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.56
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A549 CHEMBL392 | IC50 | 5.56 | 5.56 | 2750.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | IC50 | = | 2750.0 | nM | 5.56 | 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 | 11 |
| 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 |
| 26498573 | 10.1016/j.ejmech.2015.10.020 | ASPC1 | 1 |
Data from ChEMBL 36 via Core Engine