Compound Detail
CHEMBL3415508
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
O=C(NCCSSCCNC(=O)/C(Cc1c2ccccc2cc2ccccc12)=N\O)/C(Cc1c2ccccc2cc2ccccc12)=N\O
Basic Information
| ChEMBL ID | CHEMBL3415508 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YBHXFAKXCUQOBW-CSMBQKPMSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
674.9
MW (Da)
7.36
ALogP
8
HBA
4
HBD
123.4
PSA (Ų)
0.03
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.73
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A549 CHEMBL392 | IC50 | 4.73 | 4.73 | 18470.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.55 | 4.55 | 28440.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | IC50 | = | 18470.0 | nM | 4.73 | Cytotoxicity against human A549 cells by SRB assay | 25884112 |
| NON-PROTEIN TARGET | IC50 | = | 28440.0 | nM | 4.55 | Cytotoxicity against human HCT116 cells by SRB assay | 25884112 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25884112 | 10.1016/j.ejmech.2015.04.001 | NON-PROTEIN TARGET | 1 |
| 25884112 | 10.1016/j.ejmech.2015.04.001 | A549 | 1 |
Data from ChEMBL 36 via Core Engine