Compound Detail
CHEMBL84664
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CCc1c2nc(c(-c3cc[n+](C)cc3)c3ccc([nH]3)c(CC)c3ccc([nH]3)c(-c3cc[n+](C)cc3)c3nc1C=C3)C=C2.[I-].[I-]
Basic Information
| ChEMBL ID | CHEMBL84664 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LMGSGJFPVPTPHQ-YMIQJRHWSA-M |
| Parent Compound | CHEMBL1179543 |
| Active Moiety | CHEMBL1179543 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
550.7
MW (Da)
6.76
ALogP
2
HBA
2
HBD
65.1
PSA (Ų)
0.24
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| THP-1 CHEMBL614245 | IC50 | 7.5 | 7.5 | 32.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| THP-1 | IC50 | = | 32.0 | nM | 7.5 | Concentration for 50% reduction in THp-1 cell numbers, expressed as IC50 | 15109655 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15109655 | 10.1016/j.bmcl.2004.02.083 | THP-1 | 1 |
Data from ChEMBL 36 via Core Engine