Compound Detail
CHEMBL3787304
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
COc1cc(N/C(CCNC2=CC(=O)c3ccccc3C2=O)=N\S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC
Basic Information
| ChEMBL ID | CHEMBL3787304 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RFJJMWWKJNVCGB-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
563.6
MW (Da)
4.16
ALogP
8
HBA
2
HBD
132.4
PSA (Ų)
0.28
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 5.52 | 5.52 | 3050.0 | 1 |
| HeLa CHEMBL399 | IC50 | 5.47 | 5.47 | 3390.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.1 | 5.1 | 7940.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.03 | 5.03 | 9330.0 | 1 |
| HEK293 CHEMBL614818 | IC50 | 4.12 | 4.12 | 75820.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 3050.0 | nM | 5.52 | Cytotoxicity against human MCF7 cells after 48 hrs by MTT assay | 26948541 |
| HeLa | IC50 | = | 3390.0 | nM | 5.47 | Cytotoxicity against human HeLa cells after 48 hrs by MTT assay | 26948541 |
| A549 | IC50 | = | 7940.0 | nM | 5.1 | Cytotoxicity against human A549 cells after 48 hrs by MTT assay | 26948541 |
| NON-PROTEIN TARGET | IC50 | = | 9330.0 | nM | 5.03 | Cytotoxicity against human DU145 cells after 48 hrs by MTT assay | 26948541 |
| HEK293 | IC50 | = | 75820.0 | nM | 4.12 | Cytotoxicity against HEK293 cells after 48 hrs by MTT assay | 26948541 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26948541 | 10.1016/j.bmcl.2016.02.071 | MCF7 | 9 |
| 26948541 | 10.1016/j.bmcl.2016.02.071 | HeLa | 1 |
| 26948541 | 10.1016/j.bmcl.2016.02.071 | A549 | 1 |
| 26948541 | 10.1016/j.bmcl.2016.02.071 | NON-PROTEIN TARGET | 1 |
| 26948541 | 10.1016/j.bmcl.2016.02.071 | HEK293 | 1 |
Data from ChEMBL 36 via Core Engine