Compound Detail
CHEMBL3415500
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CCCOc1ccc(C/C(=N/O)C(=O)NCCSSCCNC(=O)/C(Cc2ccc(OCCC)cc2)=N/O)cc1
Basic Information
| ChEMBL ID | CHEMBL3415500 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NZYGNEOSBJXCDD-IEPGDLOPSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
590.8
MW (Da)
4.32
ALogP
10
HBA
4
HBD
141.8
PSA (Ų)
0.06
QED
1
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A549 CHEMBL392 | IC50 | 4.87 | 4.87 | 13480.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.81 | 4.81 | 15540.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | IC50 | = | 13480.0 | nM | 4.87 | Cytotoxicity against human A549 cells by SRB assay | 25884112 |
| NON-PROTEIN TARGET | IC50 | = | 15540.0 | nM | 4.81 | 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