Compound Detail
CHEMBL206696
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O=C(NC(=O)c1ccccc1[N+](=O)[O-])Nc1ccc([S+]([O-])c2ncc(Br)cn2)cc1
Basic Information
| ChEMBL ID | CHEMBL206696 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FSOVGMVKHKNVAZ-UHFFFAOYSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
490.3
MW (Da)
3.28
ALogP
7
HBA
2
HBD
150.2
PSA (Ų)
0.24
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 5.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ASPC1 CHEMBL612588 | IC50 | 5.6 | 5.6 | 2500.0 | 1 |
| Panc1005 CHEMBL612583 | IC50 | 5.26 | 5.26 | 5500.0 | 1 |
| Panc203 CHEMBL612584 | IC50 | 5.26 | 5.26 | 5500.0 | 1 |
| Panc430 CHEMBL614673 | IC50 | 5.26 | 5.26 | 5500.0 | 1 |
| Hs 766 CHEMBL612597 | IC50 | 5.19 | 5.19 | 6500.0 | 1 |
| PANC-1 CHEMBL614139 | IC50 | 5.19 | 5.19 | 6500.0 | 1 |
| MIA PaCa-2 CHEMBL614725 | IC50 | 5.1 | 5.1 | 8000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ASPC1 | IC50 | = | 2500.0 | nM | 5.6 | Cytotoxicity against human ASPC1 cell line by MTT assay | 16570932 |
| Panc203 | IC50 | = | 5500.0 | nM | 5.26 | Cytotoxicity against human Panc203 cell line by MTT assay | 16570932 |
| Panc430 | IC50 | = | 5500.0 | nM | 5.26 | Cytotoxicity against human Panc430 cell line by MTT assay | 16570932 |
| Panc1005 | IC50 | = | 5500.0 | nM | 5.26 | Cytotoxicity against human Panc1005 cell line by MTT assay | 16570932 |
| PANC-1 | IC50 | = | 6500.0 | nM | 5.19 | Cytotoxicity against human Panc1 cell line by MTT assay | 16570932 |
| Hs 766 | IC50 | = | 6500.0 | nM | 5.19 | Cytotoxicity against human HS766 cell line by MTT assay | 16570932 |
| MIA PaCa-2 | IC50 | = | 8000.0 | nM | 5.1 | Cytotoxicity against human Miapaca2 cell line by MTT assay | 16570932 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16570932 | 10.1021/jm051261s | ASPC1 | 1 |
| 16570932 | 10.1021/jm051261s | PANC-1 | 1 |
| 16570932 | 10.1021/jm051261s | Panc203 | 1 |
| 16570932 | 10.1021/jm051261s | Panc430 | 1 |
| 16570932 | 10.1021/jm051261s | Panc1005 | 1 |
| 16570932 | 10.1021/jm051261s | MIA PaCa-2 | 1 |
| 16570932 | 10.1021/jm051261s | Hs 766 | 1 |
Data from ChEMBL 36 via Core Engine