Compound Detail
CHEMBL3921093
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
COc1ccc(NS(=O)(=O)c2ccc3c(c2)c2cc([N+](=O)[O-])ccc2n3C)c(OC)n1
Basic Information
| ChEMBL ID | CHEMBL3921093 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WCQFQPNPXZYHMO-UHFFFAOYSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
442.4
MW (Da)
3.45
ALogP
8
HBA
1
HBD
125.6
PSA (Ų)
0.36
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.09 | 6.495 | 82.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 82.0 | nM | 7.09 | Antiproliferative activity against human HepG2 assessed as reduction in cell via... | 27919655 |
| NON-PROTEIN TARGET | IC50 | = | 180.0 | nM | 6.75 | Antiproliferative activity against human MIAPaCa2 assessed as reduction in cell ... | 27919655 |
| NON-PROTEIN TARGET | IC50 | = | 360.0 | nM | 6.44 | Antiproliferative activity against human MCF7 assessed as reduction in cell viab... | 27919655 |
| NON-PROTEIN TARGET | IC50 | = | 1990.0 | nM | 5.7 | Antiproliferative activity against human Bel7402 assessed as reduction in cell v... | 27919655 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27919655 | 10.1016/j.bmcl.2016.11.068 | NON-PROTEIN TARGET | 4 |
| 27919655 | 10.1016/j.bmcl.2016.11.068 | No relevant target | 2 |
Data from ChEMBL 36 via Core Engine