Compound Detail
CHEMBL3115521
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Basic Information
| ChEMBL ID | CHEMBL3115521 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VFIDSHKBXXZHKX-MRXNPFEDSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
563.1
MW (Da)
6.12
ALogP
4
HBA
1
HBD
52.9
PSA (Ų)
0.46
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bcap37 CHEMBL613842 | IC50 | 5.5 | 5.5 | 3200.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 5.16 | 5.16 | 6870.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.09 | 5.09 | 8210.0 | 1 |
| MGC-803 CHEMBL3706566 | IC50 | 4.89 | 4.89 | 12800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bcap37 | IC50 | = | 3200.0 | nM | 5.5 | Cytotoxicity against human Bcap37 cells after 48 hrs by MTT assay | 24119869 |
| HepG2 | IC50 | = | 6870.0 | nM | 5.16 | Cytotoxicity against human HepG2 cells after 48 hrs by MTT assay | 24119869 |
| NON-PROTEIN TARGET | IC50 | = | 8210.0 | nM | 5.09 | Cytotoxicity against human SGC7901 cells after 48 hrs by MTT assay | 24119869 |
| MGC-803 | IC50 | = | 12800.0 | nM | 4.89 | Cytotoxicity against human MGC803 cells after 48 hrs by MTT assay | 24119869 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24119869 | 10.1016/j.ejmech.2013.06.014 | HepG2 | 1 |
| 24119869 | 10.1016/j.ejmech.2013.06.014 | Bcap37 | 1 |
| 24119869 | 10.1016/j.ejmech.2013.06.014 | MGC-803 | 1 |
| 24119869 | 10.1016/j.ejmech.2013.06.014 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine