Compound Detail
CHEMBL273133
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CCC1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc3c(c1c2C[n+]1ccccc1)OCCO3.[Cl-]
Basic Information
| ChEMBL ID | CHEMBL273133 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NVJRBUCXMGMHNH-UHFFFAOYSA-M |
| Parent Compound | CHEMBL1182929 |
| Active Moiety | CHEMBL1182929 |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
512.5
MW (Da)
2.58
ALogP
8
HBA
1
HBD
103.8
PSA (Ų)
0.29
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A549 CHEMBL392 | IC50 | 5.7 | 5.7 | 2017.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | IC50 | = | 2017.0 | nM | 5.7 | 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