Compound Detail
CHEMBL3329549
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Basic Information
| ChEMBL ID | CHEMBL3329549 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WKQRZGQWZCVHNJ-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
372.2
MW (Da)
3.46
ALogP
6
HBA
0
HBD
56.0
PSA (Ų)
0.69
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.75 | 5.675 | 1784.0 | 4 |
| HepG2 CHEMBL395 | IC50 | 5.64 | 5.64 | 2289.0 | 1 |
| NUGC CHEMBL614207 | IC50 | 5.6 | 5.6 | 2489.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 1784.0 | nM | 5.75 | Cytotoxicity against human HONE1 cells after 24 hrs by SRB assay | 25147148 |
| NON-PROTEIN TARGET | IC50 | = | 2063.0 | nM | 5.69 | Cytotoxicity against human HA22T cells after 24 hrs by SRB assay | 25147148 |
| HepG2 | IC50 | = | 2289.0 | nM | 5.64 | Cytotoxicity against human HepG2 cells after 24 hrs by SRB assay | 25147148 |
| NON-PROTEIN TARGET | IC50 | = | 2273.0 | nM | 5.64 | Cytotoxicity against human MCF cells after 24 hrs by SRB assay | 25147148 |
| NON-PROTEIN TARGET | IC50 | = | 2377.0 | nM | 5.62 | Cytotoxicity against human DLD1 cells after 24 hrs by SRB assay | 25147148 |
| NUGC | IC50 | = | 2489.0 | nM | 5.6 | Cytotoxicity against human NUGC cells after 24 hrs by SRB assay | 25147148 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25147148 | 10.1016/j.ejmech.2014.08.047 | NON-PROTEIN TARGET | 5 |
| 25147148 | 10.1016/j.ejmech.2014.08.047 | NUGC | 1 |
| 25147148 | 10.1016/j.ejmech.2014.08.047 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine