Compound Detail
CHEMBL1795733
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O=C(Nc1ccccc1OC(=O)c1cccc(CO[N+](=O)[O-])c1)c1cccc(CO[N+](=O)[O-])c1
Basic Information
| ChEMBL ID | CHEMBL1795733 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VYYOSKUNNHBQSN-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
467.4
MW (Da)
3.57
ALogP
9
HBA
1
HBD
160.1
PSA (Ų)
0.20
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 4.73
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SK-BR-3 CHEMBL613834 | IC50 | 4.73 | 4.73 | 18500.0 | 1 |
| SW480 CHEMBL612544 | IC50 | 4.65 | 4.65 | 22200.0 | 1 |
| SW-620 CHEMBL612262 | IC50 | 4.59 | 4.59 | 25800.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.52 | 4.52 | 30000.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 4.32 | 4.32 | 47600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SK-BR-3 | IC50 | = | 18500.0 | nM | 4.73 | Antiproliferative activity against human SK-BR-3 cells after 72 hrs by cell coun... | 21664138 |
| SW480 | IC50 | = | 22200.0 | nM | 4.65 | Antiproliferative activity against human SW480 cells after 72 hrs by cell counti... | 21664138 |
| SW-620 | IC50 | = | 25800.0 | nM | 4.59 | Antiproliferative activity against human SW620 cells after 72 hrs by cell counti... | 21664138 |
| MDA-MB-231 | IC50 | = | 30000.0 | nM | 4.52 | Antiproliferative activity against human MDA-MB-231 cells after 72 hrs by cell c... | 21664138 |
| HCT-116 | IC50 | = | 47600.0 | nM | 4.32 | Antiproliferative activity against human HCT116 cells after 72 hrs by cell count... | 21664138 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21664138 | 10.1016/j.bmc.2011.05.031 | HCT-116 | 1 |
| 21664138 | 10.1016/j.bmc.2011.05.031 | SW-620 | 1 |
| 21664138 | 10.1016/j.bmc.2011.05.031 | SW480 | 1 |
| 21664138 | 10.1016/j.bmc.2011.05.031 | SK-BR-3 | 1 |
| 21664138 | 10.1016/j.bmc.2011.05.031 | MCF7 | 1 |
| 21664138 | 10.1016/j.bmc.2011.05.031 | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine