Compound Detail
CHEMBL3764782
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
COc1cc2c(Oc3ccc(/C=N/NC(=O)Nc4ccc(F)c(F)c4)cc3F)ccnc2cc1OCCCN1CCCCC1
Basic Information
| ChEMBL ID | CHEMBL3764782 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BGSNSHQBFXWCJX-HASSKWOGSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
607.6
MW (Da)
6.86
ALogP
7
HBA
2
HBD
97.3
PSA (Ų)
0.11
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.5 | 6.5 | 320.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 6.31 | 6.31 | 490.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 6.02 | 6.02 | 960.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 320.0 | nM | 6.5 | Cytotoxicity against human MKN45 cells after 72 hrs by MTT assay | 26897090 |
| HT-29 | IC50 | = | 490.0 | nM | 6.31 | Cytotoxicity against human HT-29 cells after 72 hrs by MTT assay | 26897090 |
| MDA-MB-231 | IC50 | = | 960.0 | nM | 6.02 | Cytotoxicity against human MDA-MB-231 cells after 72 hrs by MTT assay | 26897090 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26897090 | 10.1016/j.bmc.2016.02.003 | A549 | 1 |
| 26897090 | 10.1016/j.bmc.2016.02.003 | HT-29 | 1 |
| 26897090 | 10.1016/j.bmc.2016.02.003 | NON-PROTEIN TARGET | 1 |
| 26897090 | 10.1016/j.bmc.2016.02.003 | MDA-MB-231 | 1 |
| 26897090 | 10.1016/j.bmc.2016.02.003 | PBL | 1 |
Data from ChEMBL 36 via Core Engine