Compound Detail
CHEMBL377936
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O=C(NC(=O)c1ccccc1[N+](=O)[O-])Nc1ccc(S(=O)(=O)c2ncc(Br)cn2)cc1
Basic Information
| ChEMBL ID | CHEMBL377936 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UAMBTBYREUFXRQ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
506.3
MW (Da)
2.94
ALogP
8
HBA
2
HBD
161.3
PSA (Ų)
0.30
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| LNCaP CHEMBL612518 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
| LAPC4 CHEMBL613292 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
| MIA PaCa-2 CHEMBL614725 | IC50 | 5.21 | 5.21 | 6100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| LNCaP | IC50 | = | 500.0 | nM | 6.3 | Cytotoxicity against human LnCaP cell line by MTT assay | 16570932 |
| LAPC4 | IC50 | = | 4000.0 | nM | 5.4 | Cytotoxicity against human LAPC4 cell line by MTT assay | 16570932 |
| MIA PaCa-2 | IC50 | = | 6100.0 | nM | 5.21 | 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 |
| 16570932 | 10.1021/jm051261s | CWR22R | 1 |
| 16570932 | 10.1021/jm051261s | LNCaP | 1 |
| 16570932 | 10.1021/jm051261s | LAPC4 | 1 |
Data from ChEMBL 36 via Core Engine