Compound Detail
CHEMBL1795732
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O=C(Nc1ccccc1OC(=O)c1ccc(CO[N+](=O)[O-])cc1)c1ccc(CO[N+](=O)[O-])cc1
Basic Information
| ChEMBL ID | CHEMBL1795732 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ROCFUCAVGXVTTF-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
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 6.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCT-116 CHEMBL394 | IC50 | 6.16 | 6.16 | 700.0 | 1 |
| SK-BR-3 CHEMBL613834 | IC50 | 6.16 | 6.16 | 700.0 | 1 |
| SW-620 CHEMBL612262 | IC50 | 6.1 | 6.1 | 800.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
| SW480 CHEMBL612544 | IC50 | 5.42 | 5.42 | 3800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-116 | IC50 | = | 700.0 | nM | 6.16 | Antiproliferative activity against human HCT116 cells after 72 hrs by cell count... | 21664138 |
| SK-BR-3 | IC50 | = | 700.0 | nM | 6.16 | Antiproliferative activity against human SK-BR-3 cells after 72 hrs by cell coun... | 21664138 |
| SW-620 | IC50 | = | 800.0 | nM | 6.1 | Antiproliferative activity against human SW620 cells after 72 hrs by cell counti... | 21664138 |
| MDA-MB-231 | IC50 | = | 1400.0 | nM | 5.85 | Antiproliferative activity against human MDA-MB-231 cells after 72 hrs by cell c... | 21664138 |
| SW480 | IC50 | = | 3800.0 | nM | 5.42 | Antiproliferative activity against human SW480 cells after 72 hrs by cell counti... | 21664138 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21664138 | 10.1016/j.bmc.2011.05.031 | HCT-116 | 9 |
| 21664138 | 10.1016/j.bmc.2011.05.031 | Tubulin | 2 |
| 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 |
| 21664138 | 10.1016/j.bmc.2011.05.031 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine