Compound Detail
CHEMBL4282690
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O=C1/C(=C/c2cn(Cc3ccc(Br)cc3)c3ccccc23)CC[C@@H]2[C@H]3CCCN4CCC[C@H](CN12)[C@@H]34
Basic Information
| ChEMBL ID | CHEMBL4282690 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | URMLZCUYDSVGKD-BRXSHCCQSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
544.5
MW (Da)
6.33
ALogP
3
HBA
0
HBD
28.5
PSA (Ų)
0.36
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HepG2 CHEMBL395 | IC50 | 5.23 | 5.23 | 5940.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HepG2 | IC50 | = | 5940.0 | nM | 5.23 | Antiproliferative activity against human HepG2 cells after 48 hrs by MTT assay | 30125725 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30125725 | 10.1016/j.ejmech.2018.08.021 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine