Compound Detail
CHEMBL403643
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CCC1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(C)cc(C)c1c2C[n+]1ccccc1.[Cl-]
Basic Information
| ChEMBL ID | CHEMBL403643 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UPMYYGDLORFEEN-UHFFFAOYSA-M |
| Parent Compound | CHEMBL1185267 |
| Active Moiety | CHEMBL1185267 |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
482.6
MW (Da)
3.42
ALogP
6
HBA
1
HBD
85.3
PSA (Ų)
0.31
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A549 CHEMBL392 | IC50 | 6.54 | 6.54 | 290.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | IC50 | = | 290.0 | nM | 6.54 | Antitumor activity against human A549 cells after 4 hrs by MTT assay | 18207748 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18207748 | 10.1016/j.bmc.2007.10.046 | A549 | 2 |
| 18207748 | 10.1016/j.bmc.2007.10.046 | LoVo | 1 |
| 18207748 | 10.1016/j.bmc.2007.10.046 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine