Compound Detail
CHEMBL421734
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CCC1=C(C)c2nc1cc1[nH]c(c(C)c1CC)c(-c1cc[n+](C)cc1)c1[nH]c(cc3nc(c2-c2cc[n+](C)cc2)C(C)=C3CC)c(CC)c1C.[I-].[I-]
Basic Information
| ChEMBL ID | CHEMBL421734 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CNIKDLALWVUVMB-MFEFFYHXSA-M |
| Parent Compound | CHEMBL1185569 |
| Active Moiety | CHEMBL1185569 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
662.9
MW (Da)
9.72
ALogP
2
HBA
2
HBD
65.1
PSA (Ų)
0.18
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| THP-1 CHEMBL614245 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| THP-1 | IC50 | = | 12.0 | nM | 7.92 | 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