Detailed information for compound 827004
Basic information
Technical information
- TDR Targets ID: 827004
- Name: BAS 13029555
- MW: 351.283 | Formula: C15H12F3N5O2
-
H donors: 0
H acceptors: 2
LogP: 2.23
Rotable bonds: 3
Rule of 5 violations (Lipinski): 1 - SMILES: CCn1nc(nc2c1nc(=O)n(c2=O)C)c1ccc(cc1)C(F)(F)F
- InChi: 1S/C15H12F3N5O2/c1-3-23-12-10(13(24)22(2)14(25)20-12)19-11(21-23)8-4-6-9(7-5-8)15(16,17)18/h4-7H,3H2,1-2H3
- InChiKey: HUOQOQQLBQDZPS-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- ZINC04940088
- D052-0147
Targets
Known targets for this compound
No curated genes were found associated with this compound
Predicted pathogen targets for this compound
By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Trypanosoma cruzi | dipeptidyl-peptidase 8-like serine peptidase | 0.22501 | 0.736651 | 0.5 |
| Leishmania major | dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B | 0.22501 | 0.736651 | 0.5 |
| Brugia malayi | prolyl oligopeptidase family protein | 0.22501 | 0.736651 | 0.625921 |
| Toxoplasma gondii | dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein | 0.140123 | 0.410645 | 0.5 |
| Schistosoma mansoni | subfamily S9B unassigned peptidase (S09 family) | 0.293582 | 1 | 1 |
| Echinococcus granulosus | Dipeptidyl peptidase 9 | 0.22501 | 0.736651 | 0.736651 |
| Trypanosoma cruzi | serine peptidase, Clan SC, Family S9B | 0.22501 | 0.736651 | 0.5 |
| Echinococcus multilocularis | dipeptidyl aminopeptidaseprotein | 0.293582 | 1 | 1 |
| Brugia malayi | prolyl oligopeptidase family protein | 0.293582 | 1 | 1 |
| Loa Loa (eye worm) | prolyl oligopeptidase | 0.293582 | 1 | 1 |
| Onchocerca volvulus | Dipeptidyl peptidase family member 1 homolog | 0.293582 | 1 | 0.5 |
| Echinococcus granulosus | dipeptidyl aminopeptidaseprotein | 0.293582 | 1 | 1 |
| Schistosoma mansoni | dipeptidyl-peptidase 9 (S09 family) | 0.22501 | 0.736651 | 0.736651 |
| Echinococcus multilocularis | Dipeptidyl peptidase 9 | 0.22501 | 0.736651 | 0.736651 |
| Trypanosoma brucei | serine peptidase, Clan SC, Family S9B | 0.22501 | 0.736651 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.114737 | 0.313154 | 0.0243575 |
| Trypanosoma brucei | Dipeptidyl-peptidase 8-like, putative | 0.22501 | 0.736651 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| aqueous solubility, where (a) 0 = extremely low, (b) 1 = very low; (c) 2 = low, (d) 3 = good, (e) 4 = optimal, (f) 5 = very soluble (ADMET) | = 2 | aqueous solubility, where (a) 0 = extremely low, (b) 1 = very low; (c) 2 = low, (d) 3 = good, (e) 4 = optimal, (f) 5 = very soluble | Saint Jude. | 20485428 |
| Compound predicted to be a mutagen in Ames test: 0=false; 1=true (ADMET) | = 0 | TRUE if compound predicted to be a mutagen in an Ames test | Saint Jude. | 20485428 |
| EC50 (functional) | = 0.0417 uM | Differential activity in the presence of antimalarial mefloquine | Saint Jude. | 20485428 |
| EC50 (functional) | = 0.0508 uM | Differential activity in the presence of antimalarial artemisinin | Saint Jude. | 20485428 |
| EC50 (functional) | = 0.09 uM | Cytotoxic activity for compound versus Plasmodium falciparum W2 | Saint Jude. | 20485428 |
| EC50 (functional) | 0.0904 uM | ST_JUDE: Cytotoxicity against Plasmodium falciparum W2 | ChEMBL. | 20485428 |
| EC50 (functional) | 0.2253 uM | ST_JUDE: Cytotoxicity against Plasmodium falciparum V1/S | ChEMBL. | 20485428 |
| EC50 (functional) | = 0.23 uM | Cytotoxic activity for compound versus Plasmodium falciparum V1/S | Saint Jude. | 20485428 |
| EC50 (functional) | = 0.2458 uM | Cytotoxic activity for compound versus Plasmodium falciparum K1 | Saint Jude. | 20485428 |
| EC50 (functional) | 0.2458 uM | ST_JUDE: Cytotoxicity against Plasmodium falciparum K1 | ChEMBL. | 20485428 |
| EC50 (functional) | = 0.2863 uM | Differential activity in the presence of antimalarial chloroquine | Saint Jude. | 20485428 |
| EC50 (functional) | = 0.4025 uM | Cytotoxic activity for compound versus Plasmodium falciparum 3D7 | Saint Jude. | 20485428 |
| EC50 (functional) | 0.4025 uM | ST_JUDE: Cytotoxicity against Plasmodium falciparum 3D7 | ChEMBL. | 20485428 |
| EC50 (functional) | = 0.4085 uM | Differential activity in the presence of antimalarial atovaquone | Saint Jude. | 20485428 |
| EC50 (functional) | = 0.61 uM | Cytotoxic activity for compound versus Plasmodium falciparum D10 transfected with yeast DHOD | Saint Jude. | 20485428 |
| EC50 (functional) | 0.6132 uM | ST_JUDE: Cytotoxicity against Plasmodium falciparum D10 transfected with yeast DHOD | ChEMBL. | 20485428 |
| EC50 (functional) | 0.7792 uM | ST_JUDE: Plasmodium falciparum 3D7 EC50 (uM) as measured by SYBR green dye | ChEMBL. | 20485428 |
| EC50 (functional) | = 0.78 uM | Plasmodium falciparum 3D7 EC50 (uM) as measured by SYBR green dye | Saint Jude. | 20485428 |
| EC50 (functional) | = 1.3032 uM | Cytotoxic activity for compound versus Plasmodium falciparum SB-A6 | Saint Jude. | 20485428 |
| EC50 (functional) | 1.3032 uM | ST_JUDE: Cytotoxicity against Plasmodium falciparum SB-A6 | ChEMBL. | 20485428 |
| EC50 (functional) | 1.3689 uM | ST_JUDE: Plasmodium falciparum K1 EC50 (uM) as measured by SYBR green dye | ChEMBL. | 20485428 |
| EC50 (functional) | = 1.37 uM | Plasmodium falciparum K1 EC50 (uM) as measured by SYBR green dye | Saint Jude. | 20485428 |
| EC50 (functional) | = 2.8731 uM | Cytotoxic activity for compound versus human epithelial hepatocellular carcinoma cells | Saint Jude. | 20485428 |
| EC50 | 2.8731 uM | ST_JUDE: Cytotoxicity using luciferase to measure ATP as an indicator of the viability of human epithelial hepatocellular carcinoma cells (HepG2) | ChEMBL. | 20485428 |
| EC50 (functional) | = 4.5453 uM | Cytotoxic activity for compound versus Plasmodium falciparum Dd2 | Saint Jude. | 20485428 |
| EC50 (functional) | 4.5453 uM | ST_JUDE: Cytotoxicity against Plasmodium falciparum Dd2 | ChEMBL. | 20485428 |
| EC50 (binding) | > 10 uM | Plasmodium falciparum dihydroorotate dehydrogenase inhibition assay | Saint Jude. | 20485428 |
| EC50 (functional) | > 21.44 uM | ST_JUDE: Cytotoxicity using Alamar Blue to measure viability of Leishmania major | ChEMBL. | 20485428 |
| EC50 (functional) | > 27.4432 uM | Cytotoxic activity for compound versus Toxoplasma gondii | Saint Jude. | 20485428 |
| EC50 (functional) | > 27.4432 uM | ST_JUDE: Growth inhibition of to Toxoplasma gondii, in human U-2OS cells, as measured by luciferase. | ChEMBL. | 20485428 |
| EC50 (functional) | > 30 uM | hemozoin polymerization inhibition assay. EC50 from hemozoin assay were approximately derived based on 3 point dose response | Saint Jude. | 20485428 |
| EC50 (functional) | > 48.0256 uM | Cytotoxic activity for compound versus Trypanosoma brucei | Saint Jude. | 20485428 |
| EC50 (functional) | = 48.0256 uM | Cytotoxic activity for compound versus Leishmania major | Saint Jude. | 20485428 |
| EC50 (functional) | > 48.0256 uM | ST_JUDE: Cytotoxicity using luciferase to measure ATP as an indicator of the viability of Trypanosoma brucei | ChEMBL. | 20485428 |
| EC50 (binding) | > 50 uM | Plasmodium falciparum falcipain 2 inhibition assay | Saint Jude. | 20485428 |
| EC50 (functional) | > 50.0838 uM | Cytotoxic activity for compound versus human forskin fibroblast cells | Saint Jude. | 20485428 |
| EC50 (functional) | > 50.0838 uM | Cytotoxic activity for compound versus human epithelial embryonic kidney cells | Saint Jude. | 20485428 |
| EC50 (functional) | > 50.0838 uM | Cytotoxic activity for compound versus human Burkitt's lymphoma lymphoblast cells | Saint Jude. | 20485428 |
| EC50 | > 50.0838 uM | ST_JUDE: Cytotoxicity using luciferase to measure ATP as an indicator of the viability of human epithelial embryonic kidney cells (HEK293) | ChEMBL. | 20485428 |
| EC50 | > 50.0838 uM | ST_JUDE: Cytotoxicity using luciferase to measure ATP as an indicator of the viability of human Burkitt''s lymphoma lymphoblast cells (Raji) | ChEMBL. | 20485428 |
| EC50 | > 50.0838 uM | ST_JUDE: Cytotoxicity using luciferase to measure ATP as an indicator of the viability of human foreskin fibroblast cells (BJ) | ChEMBL. | 20485428 |
| LD50 (ADMET) | = 0.094 g kg-1 | rat oral acute median lethal dose (g/kg) | Saint Jude. | 20485428 |
| passive intestinal absorption level, where (a) 0 good; (b) 1 = moderate; (c) 2 = poor, (d) 3 = very poor (ADMET) | = 0 | passive intestinal absorption level, where (a) 0 good; (b) 1 = moderate; (c) 2 = poor, (d) 3 = very poor | Saint Jude. | 20485428 |
| Percent growth inhibition (functional) | = 42.8 % | Plasmodium falciparum 3D7 % growth inhibition at 7uM as measured by YOYO-3 red dye | Saint Jude. | 20485428 |
| Percent growth inhibition (functional) | = 104.9 % | Plasmodium falciparum 3D7 % growth inhibition at 7uM as measured by SYBR green dye | Saint Jude. | 20485428 |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Plasmodium falciparum | ChEMBL23 | 20485428 | |
| Homo sapiens | ChEMBL23 | 20485428 |
Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.
Annotated phenotypes:
We have no manually annotated phenotypes for this drug.
What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by
drugs, or by genetic manipulation of cells (e.g. gene knockouts or
knockdowns) is manually curated from the literature. These
descriptions help to describe the potential of the target for drug
development. If no information is available for this gene or if the
information is incomplete, this may mean that i) the papers
containing this information either appeared after the curation
effort for this organism was carried out or they were inadvertently
missed by curators; or that ii) the curation effort for this
organism has not yet started.
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.
External resources for this compound
- ChEMBL: CHEMBL590433
- Search by Saint Jude
Bibliographic References
No literature references available for this target.
If you have references for this compound, please enter them in a user comment (below) or Contact us.