Compound Detail
CHEMBL280643
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CC(=O)[O-].CCn1c(=O)/c(=C2\Sc3ccccc3N2C)s/c1=C\c1sc2ccccc2[n+]1CC
Basic Information
| ChEMBL ID | CHEMBL280643 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LISQOYBLBQYQND-FKWCIMQXSA-M |
| Parent Compound | CHEMBL1179988 |
| Active Moiety | CHEMBL1179988 |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
452.6
MW (Da)
3.59
ALogP
6
HBA
0
HBD
29.1
PSA (Ų)
0.45
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| LOX IMVI CHEMBL614096 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| KB CHEMBL398 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
| CX-1 CHEMBL614566 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
| MIA PaCa-2 CHEMBL614725 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
| Bladder carcinoma cell CHEMBL614812 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 6.4 | 6.4 | 400.0 | 1 |
| CV-1 CHEMBL613507 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| LOX IMVI | IC50 | = | 10.0 | nM | 8.0 | Inhibitory concentration of compound against growth of human melanoma cell cells | 9379434 |
| Bladder carcinoma cell | IC50 | = | 60.0 | nM | 7.22 | Inhibitory concentration of compound against growth of human bladder carcinoma c... | 9379434 |
| MIA PaCa-2 | IC50 | = | 60.0 | nM | 7.22 | Inhibitory concentration of compound against growth of human pancreatic carcinom... | 9379434 |
| CX-1 | IC50 | = | 60.0 | nM | 7.22 | In vitro inhibition of growth of human carcinoma CX-1 cell line (clonogenic assa... | 9438030 |
| KB | IC50 | = | 60.0 | nM | 7.22 | In vitro inhibition of growth of KB cells (cytotoxic assay). | 9438030 |
| MCF7 | IC50 | = | 400.0 | nM | 6.4 | Inhibitory concentration of compound against growth of human breast carcinoma ce... | 9379434 |
| CV-1 | IC50 | = | 1400.0 | nM | 5.85 | Compound was tested in vitro for inhibition of growth of cytotoxic CV-1 cell lin... | 9438030 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9379434 | 10.1021/jm9702692 | Mus musculus | 2 |
| 9438030 | 10.1021/jm970590k | Mus musculus | 2 |
| 9438030 | 10.1021/jm970590k | ADMET | 2 |
| 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 |
| 9438030 | 10.1021/jm970590k | CX-1 | 1 |
| 9438030 | 10.1021/jm970590k | KB | 1 |
| 9438030 | 10.1021/jm970590k | CV-1 | 1 |
Data from ChEMBL 36 via Core Engine