Compound Detail
CHEMBL3353928
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CC(=O)SCCCCC[C@H](NC(=O)[C@H]1CCC(=O)N1)C(=O)Nc1cccc(C(F)(F)F)c1
Basic Information
| ChEMBL ID | CHEMBL3353928 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UQQBPYDZZDMSGX-DLBZAZTESA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
473.5
MW (Da)
3.25
ALogP
5
HBA
3
HBD
104.4
PSA (Ų)
0.45
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NCI-H460 CHEMBL396 | IC50 | 7.52 | 7.52 | 30.0 | 2 |
| L6 CHEMBL614793 | IC50 | 7.04 | 7.04 | 91.0 | 1 |
| Trypanosoma brucei rhodesiense CHEMBL612348 | IC50 | 5.62 | 5.62 | 2380.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 5.49 | 5.49 | 3240.0 | 1 |
| Trypanosoma cruzi CHEMBL368 | IC50 | 5.4 | 5.4 | 3980.0 | 1 |
| Giardia intestinalis CHEMBL612652 | IC50 | 4.39 | 4.39 | 40900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NCI-H460 | IC50 | = | 30.0 | nM | 7.52 | Cytotoxicity against human NCI-H460 cells | 25563890 |
| NCI-H460 | IC50 | = | 30.0 | nM | 7.52 | Cytotoxicity against human NCI-H460 cells after 24 hrs by SRB assay | 25233084 |
| L6 | IC50 | = | 91.0 | nM | 7.04 | Cytotoxicity against rat L6 cells | 25563890 |
| Trypanosoma brucei rhodesiense | IC50 | = | 2380.0 | nM | 5.62 | Antiprotozoan activity against Trypanosoma brucei rhodesiense STIB 900 trypomast... | 25563890 |
| Plasmodium falciparum | IC50 | = | 3240.0 | nM | 5.49 | Antiprotozoan activity against Plasmodium falciparum NF54 IEF forms | 25563890 |
| Trypanosoma cruzi | IC50 | = | 3980.0 | nM | 5.4 | Antiprotozoan activity against Trypanosoma cruzi Tulahuen C4 amastigotes | 25563890 |
| Giardia intestinalis | IC50 | = | 40900.0 | nM | 4.39 | Antiprotozoan activity against Giardia lamblia G1 | 25563890 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25563890 | 10.1016/j.bmcl.2014.12.051 | Leishmania donovani | 2 |
| 25563890 | 10.1016/j.bmcl.2014.12.051 | NCI-H460 | 1 |
| 25563890 | 10.1016/j.bmcl.2014.12.051 | Trypanosoma brucei rhodesiense | 1 |
| 25563890 | 10.1016/j.bmcl.2014.12.051 | Trypanosoma cruzi | 1 |
| 25563890 | 10.1016/j.bmcl.2014.12.051 | Plasmodium falciparum | 1 |
| 25563890 | 10.1016/j.bmcl.2014.12.051 | Giardia intestinalis | 1 |
| 25563890 | 10.1016/j.bmcl.2014.12.051 | L6 | 1 |
| 25233084 | 10.1021/jm5008209 | NCI-H460 | 1 |
Data from ChEMBL 36 via Core Engine