Compound Detail
CHEMBL106653
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CC[n+]1c(/C=c2\s/c(=C3/Sc4ccccc4N3C)c(=O)n2-c2ccccc2)sc2ccccc21.Cc1ccc(S(=O)(=O)[O-])cc1
Basic Information
| ChEMBL ID | CHEMBL106653 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VXWXFZOOBYJPBD-RWWUOWAYSA-M |
| Parent Compound | CHEMBL1179965 |
| Active Moiety | CHEMBL1179965 |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
500.7
MW (Da)
4.56
ALogP
6
HBA
0
HBD
29.1
PSA (Ų)
0.34
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CX-1 CHEMBL614566 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| LOX IMVI CHEMBL614096 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
| MIA PaCa-2 CHEMBL614725 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
| Bladder carcinoma cell CHEMBL614812 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
| CV-1 CHEMBL613507 | IC50 | 5.66 | 5.66 | 2200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CX-1 | IC50 | = | 10.0 | nM | 8.0 | Inhibitory concentration against growth of human colon carcinoma cells | 9379434 |
| Bladder carcinoma cell | IC50 | = | 40.0 | nM | 7.4 | Inhibitory concentration of compound against growth of human bladder carcinoma c... | 9379434 |
| LOX IMVI | IC50 | = | 40.0 | nM | 7.4 | Inhibitory concentration of compound against growth of human melanoma cells | 9379434 |
| MIA PaCa-2 | IC50 | = | 40.0 | nM | 7.4 | Inhibitory concentration of compound against growth of human pancreatic carcinom... | 9379434 |
| MCF7 | IC50 | = | 60.0 | nM | 7.22 | Inhibitory concentration of compound against growth of human breast carcinoma ce... | 9379434 |
| CV-1 | IC50 | = | 2200.0 | nM | 5.66 | Inhibitory concentration against growth of monkey normal kidney epithelial cells... | 9379434 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9379434 | 10.1021/jm9702692 | Mus musculus | 3 |
| 9379434 | 10.1021/jm9702692 | CX-1 | 1 |
| 9379434 | 10.1021/jm9702692 | CV-1 | 1 |
| 9379434 | 10.1021/jm9702692 | Bladder carcinoma cell | 1 |
| 9379434 | 10.1021/jm9702692 | LOX IMVI | 1 |
| 9379434 | 10.1021/jm9702692 | MCF7 | 1 |
| 9379434 | 10.1021/jm9702692 | MIA PaCa-2 | 1 |
| 9379434 | 10.1021/jm9702692 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine