Compound Detail
CHEMBL3946116
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COc1cc(N2CCC(C3CCN(CCF)CC3)CC2)ccc1Nc1nccc(-c2c(-c3ccc(OC)c(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
Basic Information
| ChEMBL ID | CHEMBL3946116 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DQUNOABXRLVXIY-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
790.9
MW (Da)
8.65
ALogP
10
HBA
2
HBD
109.2
PSA (Ų)
0.13
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.6 | 6.6 | 250.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 250.0 | nM | 6.6 | Cytotoxicity against human NCI-H929 cells assessed as cell growth inhibition aft... | - |
Data from ChEMBL 36 via Core Engine