Compound Detail
CHEMBL3764494
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(/C=N/NC(=O)Nc2ccc(Oc3ccnc4cc(OCCCN5CCCCC5)c(OC)cc34)c(F)c2)c(OC)c1
Basic Information
| ChEMBL ID | CHEMBL3764494 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XCSILPPNRJHYQB-SEBMTOOBSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
631.7
MW (Da)
6.60
ALogP
9
HBA
2
HBD
115.8
PSA (Ų)
0.10
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A549 CHEMBL392 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.7 | 5.7 | 1990.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | IC50 | = | 1400.0 | nM | 5.85 | Cytotoxicity against human A549 cells after 72 hrs by MTT assay | 26897090 |
| HT-29 | IC50 | = | 1600.0 | nM | 5.8 | Cytotoxicity against human HT-29 cells after 72 hrs by MTT assay | 26897090 |
| NON-PROTEIN TARGET | IC50 | = | 1990.0 | nM | 5.7 | Cytotoxicity against human MKN45 cells after 72 hrs by MTT assay | 26897090 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26897090 | 10.1016/j.bmc.2016.02.003 | HT-29 | 1 |
| 26897090 | 10.1016/j.bmc.2016.02.003 | A549 | 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