Compound Detail
CHEMBL3091674
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COc1cc2c(cc1OC)CN(CC(=O)Nc1ccc3c(c1)/C(=C\c1ccccn1)C(=O)N3)CC2
Basic Information
| ChEMBL ID | CHEMBL3091674 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XAFQCLYZZPYWED-LPYMAVHISA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
470.5
MW (Da)
3.59
ALogP
6
HBA
2
HBD
92.8
PSA (Ų)
0.54
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A549 CHEMBL392 | IC50 | 4.7 | 4.7 | 19950.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | IC50 | = | 19950.0 | nM | 4.7 | 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 | 9 |
| 24900620 | 10.1021/ml400162g | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine