Compound Detail
CHEMBL3338797
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Cc1ccc(-c2cc(C(=O)N3CCN(c4ccc(C(F)(F)F)cn4)CC3)nn2-c2ccc3ccccc3n2)cc1
Basic Information
| ChEMBL ID | CHEMBL3338797 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CEIFEDOZAQTDDB-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
542.6
MW (Da)
5.77
ALogP
6
HBA
0
HBD
67.2
PSA (Ų)
0.29
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.77 | 4.725 | 17000.0 | 2 |
| MCF7 CHEMBL387 | IC50 | 4.35 | 4.35 | 44700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 17000.0 | nM | 4.77 | Cytotoxicity against human HCT116 cells after 72 hrs by SRB assay | 25247770 |
| NON-PROTEIN TARGET | IC50 | = | 20900.0 | nM | 4.68 | Cytotoxicity against human HuH7 cells after 72 hrs by SRB assay | 25247770 |
| MCF7 | IC50 | = | 44700.0 | nM | 4.35 | Cytotoxicity against human MCF7 cells after 72 hrs by SRB assay | 25247770 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25247770 | 10.1016/j.ejmech.2014.09.056 | NON-PROTEIN TARGET | 2 |
| 25247770 | 10.1016/j.ejmech.2014.09.056 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine