Compound Detail
CHEMBL3342651
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Basic Information
| ChEMBL ID | CHEMBL3342651 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HIHLKOOBFFWGHL-YKDHYWNWSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
381.3
MW (Da)
5.96
ALogP
3
HBA
0
HBD
27.7
PSA (Ų)
0.47
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| THP-1 CHEMBL614245 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.39 | 5.39 | 4100.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.38 | 5.38 | 4200.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.68 | 4.68 | 21000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| THP-1 | IC50 | = | 200.0 | nM | 6.7 | Cytotoxicity against human THP1 cells after 48 hrs by SRB assay | 25259515 |
| A549 | IC50 | = | 4100.0 | nM | 5.39 | Cytotoxicity against human A549 cells after 48 hrs by SRB assay | 25259515 |
| MCF7 | IC50 | = | 4200.0 | nM | 5.38 | Cytotoxicity against human MCF7 cells after 48 hrs by SRB assay | 25259515 |
| NON-PROTEIN TARGET | IC50 | = | 21000.0 | nM | 4.68 | Cytotoxicity against human PC3 cells after 48 hrs by SRB assay | 25259515 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25259515 | 10.1016/j.ejmech.2014.09.049 | A549 | 7 |
| 25259515 | 10.1016/j.ejmech.2014.09.049 | THP-1 | 1 |
| 25259515 | 10.1016/j.ejmech.2014.09.049 | NON-PROTEIN TARGET | 1 |
| 25259515 | 10.1016/j.ejmech.2014.09.049 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine