Compound Detail
CHEMBL3115510
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O=C(CSCc1ccco1)N1N=C(c2cc3ccccc3oc2=O)C[C@@H]1c1ccccc1C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL3115510 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CJILKYPJLJKNHW-JOCHJYFZSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
512.5
MW (Da)
6.02
ALogP
6
HBA
0
HBD
76.0
PSA (Ų)
0.30
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.99
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.99 | 4.99 | 10250.0 | 1 |
| Bcap37 CHEMBL613842 | IC50 | 4.99 | 4.99 | 10300.0 | 1 |
| MGC-803 CHEMBL3706566 | IC50 | 4.8 | 4.8 | 15740.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.75 | 4.75 | 18000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bcap37 | IC50 | = | 10300.0 | nM | 4.99 | Cytotoxicity against human Bcap37 cells after 48 hrs by MTT assay | 24119869 |
| NON-PROTEIN TARGET | IC50 | = | 10250.0 | nM | 4.99 | Cytotoxicity against human SGC7901 cells after 48 hrs by MTT assay | 24119869 |
| MGC-803 | IC50 | = | 15740.0 | nM | 4.8 | Cytotoxicity against human MGC803 cells after 48 hrs by MTT assay | 24119869 |
| HepG2 | IC50 | = | 18000.0 | nM | 4.75 | Cytotoxicity against human HepG2 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