Compound Detail
CHEMBL558429
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O=C1C2=C3C4=[N+](CCc5c(Br)[nH]c1c54)C1C(O)C(Br)=CC3(CCN2)C1O.[Cl-]
Basic Information
| ChEMBL ID | CHEMBL558429 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RFJHWSPGAUAJAW-UHFFFAOYSA-N |
| Parent Compound | CHEMBL455887 |
| Active Moiety | CHEMBL455887 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
482.1
MW (Da)
0.96
ALogP
4
HBA
4
HBD
88.4
PSA (Ų)
0.42
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCT-116 CHEMBL394 | IC50 | 4.9 | 4.9 | 12496.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-116 | IC50 | = | 12496.0 | nM | 4.9 | Cytotoxicity against human HCT116 cells after 72 hrs by MTS assay | 15332840 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15332840 | 10.1021/np034084b | HCT-116 | 1 |
Data from ChEMBL 36 via Core Engine