Compound Detail
CHEMBL3115516
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O=C(CSc1ccc(Br)cc1)N1N=C(c2cc3ccccc3oc2=O)C[C@@H]1c1ccc(C(F)(F)F)cc1
Basic Information
| ChEMBL ID | CHEMBL3115516 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SUMWBCHCQBKPKM-HSZRJFAPSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
587.4
MW (Da)
7.04
ALogP
5
HBA
0
HBD
62.9
PSA (Ų)
0.19
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bcap37 CHEMBL613842 | IC50 | 5.1 | 5.1 | 7990.0 | 1 |
| MGC-803 CHEMBL3706566 | IC50 | 4.97 | 4.97 | 10790.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.92 | 4.92 | 12070.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.9 | 4.9 | 12700.0 | 1 |
| Telomerase reverse transcriptase CHEMBL2916 | IC50 | 4.6 | 4.6 | 25110.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bcap37 | IC50 | = | 7990.0 | nM | 5.1 | Cytotoxicity against human Bcap37 cells after 48 hrs by MTT assay | 24119869 |
| MGC-803 | IC50 | = | 10790.0 | nM | 4.97 | Cytotoxicity against human MGC803 cells after 48 hrs by MTT assay | 24119869 |
| NON-PROTEIN TARGET | IC50 | = | 12070.0 | nM | 4.92 | Cytotoxicity against human SGC7901 cells after 48 hrs by MTT assay | 24119869 |
| HepG2 | IC50 | = | 12700.0 | nM | 4.9 | Cytotoxicity against human HepG2 cells after 48 hrs by MTT assay | 24119869 |
| Telomerase reverse transcriptase | IC50 | = | 25110.0 | nM | 4.6 | Inhibition of telomerase in human MGC803 cell extracts after 24 hrs by TRAP-PCR-... | 24119869 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24119869 | 10.1016/j.ejmech.2013.06.014 | DNA polymerase I, thermostable | 1 |
| 24119869 | 10.1016/j.ejmech.2013.06.014 | Telomerase reverse transcriptase | 1 |
| 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