Compound Detail
CHEMBL3621415
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CCCCCCCCCCCCCCCCOc1c(OC)ccc2cc3[n+](cc12)CCc1cc2c(cc1-3)OCO2.[Br-]
Basic Information
| ChEMBL ID | CHEMBL3621415 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RDUNXYIJQXYURN-UHFFFAOYSA-M |
| Parent Compound | CHEMBL3623918 |
| Active Moiety | CHEMBL3623918 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
546.8
MW (Da)
8.95
ALogP
4
HBA
0
HBD
40.8
PSA (Ų)
0.13
QED
2
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C6 CHEMBL614657 | IC50 | 5.21 | 5.21 | 6120.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.82 | 4.82 | 15200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C6 | IC50 | = | 6120.0 | nM | 5.21 | Cytotoxicity against rat C6 cells assessed as inhibition of cell proliferation a... | - |
| NON-PROTEIN TARGET | IC50 | = | 15200.0 | nM | 4.82 | Cytotoxicity against human U87 cells assessed as inhibition of cell proliferatio... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C4MD00264D | NON-PROTEIN TARGET | 5 |
| - | 10.1039/C4MD00264D | C6 | 4 |
| - | 10.1039/C4MD00264D | ADMET | 2 |
| - | 10.1039/C4MD00264D | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine