Compound Detail
CHEMBL3329555
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Basic Information
| ChEMBL ID | CHEMBL3329555 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KOLIMJHSZZITCH-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
328.8
MW (Da)
3.64
ALogP
7
HBA
1
HBD
68.0
PSA (Ų)
0.62
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.9 | 5.635 | 1259.0 | 4 |
| NUGC CHEMBL614207 | IC50 | 5.89 | 5.89 | 1289.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 5.7 | 5.7 | 1980.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 1259.0 | nM | 5.9 | Cytotoxicity against human MCF cells after 24 hrs by SRB assay | 25147148 |
| NUGC | IC50 | = | 1289.0 | nM | 5.89 | Cytotoxicity against human NUGC cells after 24 hrs by SRB assay | 25147148 |
| HepG2 | IC50 | = | 1980.0 | nM | 5.7 | Cytotoxicity against human HepG2 cells after 24 hrs by SRB assay | 25147148 |
| NON-PROTEIN TARGET | IC50 | = | 2265.0 | nM | 5.64 | Cytotoxicity against human HONE1 cells after 24 hrs by SRB assay | 25147148 |
| NON-PROTEIN TARGET | IC50 | = | 3074.0 | nM | 5.51 | Cytotoxicity against human HA22T cells after 24 hrs by SRB assay | 25147148 |
| NON-PROTEIN TARGET | IC50 | = | 3263.0 | nM | 5.49 | Cytotoxicity against human DLD1 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