Detailed information for compound 431804

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 286.293 | Formula: C14H17F3N2O
  • H donors: 2 H acceptors: 1 LogP: 1.81 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC(C1=CC2C(C=C1N)NC(=O)C=C2C(F)(F)F)C
  • InChi: 1S/C14H17F3N2O/c1-3-7(2)8-4-9-10(14(15,16)17)5-13(20)19-12(9)6-11(8)18/h4-7,9,12H,3,18H2,1-2H3,(H,19,20)
  • InChiKey: NGMUWXAXOBQUEN-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

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
Loa Loa (eye worm) acetylcholinesterase 1 0.0404 0.2227 0.3643
Echinococcus granulosus para nitrobenzyl esterase 0.0149 0.0474 0.0593
Echinococcus multilocularis neuroligin 0.0149 0.0474 0.0593
Onchocerca volvulus 0.0149 0.0474 1
Brugia malayi MIR domain containing protein 0.0103 0.0158 0.0158
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0288 0.1431 1
Brugia malayi Carboxylesterase family protein 0.0404 0.2227 0.2227
Echinococcus granulosus neuroligin 0.0149 0.0474 0.0593
Mycobacterium tuberculosis Carboxylesterase LipT 0.0903 0.5651 1
Loa Loa (eye worm) hypothetical protein 0.028 0.1376 0.2251
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0149 0.0474 0.0839
Echinococcus granulosus ryanodine receptor 44f 0.0971 0.6114 0.7649
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0149 0.0474 0.3312
Echinococcus multilocularis ryanodine receptor 44f 0.1245 0.7993 1
Echinococcus multilocularis acetylcholinesterase 0.0404 0.2227 0.2787
Loa Loa (eye worm) hypothetical protein 0.0149 0.0474 0.0775
Schistosoma mansoni ryanodine receptor 1 skeletal muscle 0.0177 0.0669 0.0669
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0288 0.1431 1
Brugia malayi Carboxylesterase family protein 0.0149 0.0474 0.0474
Echinococcus multilocularis ryanodine receptor 44f 0.0971 0.6114 0.7649
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0149 0.0474 0.0839
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0149 0.0474 0.0474
Schistosoma mansoni ryanodine receptor related 0.1537 1 1
Brugia malayi hypothetical protein 0.0149 0.0474 0.0474
Onchocerca volvulus 0.0149 0.0474 1
Loa Loa (eye worm) hypothetical protein 0.0149 0.0474 0.0775
Trypanosoma cruzi inositol 1,4,5-trisphosphate receptor, putative 0.0554 0.3255 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0288 0.1431 1
Echinococcus multilocularis BC026374 protein (S09 family) 0.0149 0.0474 0.0593
Loa Loa (eye worm) ryanodine receptor 0.0574 0.3392 0.5548
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0149 0.0474 0.0593
Leishmania major hypothetical protein, conserved 0.0377 0.2037 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0288 0.1431 1
Loa Loa (eye worm) carboxylesterase 0.0149 0.0474 0.0775
Echinococcus granulosus BC026374 protein S09 family 0.0149 0.0474 0.0593
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0141 0.0419 0.0741
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0288 0.1431 1
Mycobacterium ulcerans carboxylesterase, LipT 0.0903 0.5651 1
Echinococcus granulosus carboxylesterase 5A 0.0404 0.2227 0.2787
Schistosoma mansoni inositol 145-trisphosphate receptor 0.0187 0.0736 0.0736
Schistosoma mansoni neuroligin 3 (S09 family) 0.0149 0.0474 0.0474
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0404 0.2227 0.2227
Echinococcus multilocularis acetylcholinesterase 0.0404 0.2227 0.2787
Loa Loa (eye worm) hypothetical protein 0.0149 0.0474 0.0775
Onchocerca volvulus 0.0149 0.0474 1
Echinococcus multilocularis para nitrobenzyl esterase 0.0149 0.0474 0.0593
Echinococcus multilocularis carboxylesterase 5A 0.0404 0.2227 0.2787
Echinococcus granulosus acetylcholinesterase 0.0404 0.2227 0.2787
Onchocerca volvulus 0.0103 0.0158 0.3338
Schistosoma mansoni inositol 145-trisphosphate receptor 0.047 0.2677 0.2677
Onchocerca volvulus 0.0149 0.0474 1
Schistosoma mansoni gliotactin 0.0149 0.0474 0.0474
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0288 0.1431 1
Echinococcus granulosus ryanodine receptor 44f 0.1245 0.7993 1
Echinococcus granulosus acetylcholinesterase 0.0404 0.2227 0.2787
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0149 0.0474 0.0474
Schistosoma mansoni hypothetical protein 0.0379 0.2053 0.2053
Brugia malayi Carboxylesterase family protein 0.0149 0.0474 0.0474
Treponema pallidum fructose-bisphosphate aldolase 0.0288 0.1431 0.5
Brugia malayi Carboxylesterase family protein 0.0149 0.0474 0.0474
Onchocerca volvulus 0.0149 0.0474 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0288 0.1431 1
Brugia malayi Carboxylesterase family protein 0.0149 0.0474 0.0474
Brugia malayi Carboxylesterase family protein 0.0404 0.2227 0.2227
Trichomonas vaginalis mannosyltransferase 1, putative 0.0103 0.0158 0.1105
Trichomonas vaginalis spcc417.12 protein, putative 0.0149 0.0474 0.3312
Loa Loa (eye worm) hypothetical protein 0.0404 0.2227 0.3643
Loa Loa (eye worm) hypothetical protein 0.0971 0.6114 1
Giardia lamblia Fructose-bisphosphate aldolase 0.0288 0.1431 0.5
Loa Loa (eye worm) carboxylesterase 0.0149 0.0474 0.0775
Echinococcus granulosus stromal cell derived factor 2 0.0103 0.0158 0.0198
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0141 0.0419 1
Schistosoma mansoni acetylcholinesterase 0.0149 0.0474 0.0474
Loa Loa (eye worm) carboxylesterase 0.0404 0.2227 0.3643
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0288 0.1431 1
Loa Loa (eye worm) ryanodine receptor 0.0363 0.1941 0.3175
Schistosoma mansoni stromal cell-derived factor 2 precursor-like protein 0.0103 0.0158 0.0158
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0149 0.0474 0.0474
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0288 0.1431 1
Loa Loa (eye worm) hypothetical protein 0.0149 0.0474 0.0775
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0227 0.101 0.1787
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0288 0.1431 1
Loa Loa (eye worm) hypothetical protein 0.0149 0.0474 0.0775
Trypanosoma brucei inositol 1,4,5-trisphosphate receptor 0.0554 0.3255 1
Loa Loa (eye worm) hypothetical protein 0.0149 0.0474 0.0775
Schistosoma mansoni BC026374 protein (S09 family) 0.0149 0.0474 0.0474
Loa Loa (eye worm) hypothetical protein 0.0293 0.1459 0.2386
Loa Loa (eye worm) hypothetical protein 0.0187 0.0736 0.1205
Loa Loa (eye worm) hypothetical protein 0.0404 0.2227 0.3643
Entamoeba histolytica MIR domain protein 0.0103 0.0158 0.1105
Brugia malayi cation channel family protein 0.0657 0.3961 0.3961
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0141 0.0419 0.0741
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0149 0.0474 0.0593
Loa Loa (eye worm) MIR domain-containing protein 0.0103 0.0158 0.0259
Echinococcus multilocularis stromal cell derived factor 2 0.0103 0.0158 0.0198
Loa Loa (eye worm) hypothetical protein 0.0149 0.0474 0.0775

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 65 nM Agonist activity at human androgen receptor expressed in CV1 cells ChEMBL. 17257838
Efficacy (functional) = 23 % Antagonist activity at human androgen receptor expressed in CV1 cells assessed as inhibition of DHT-induced response ChEMBL. 17257838
Efficacy (functional) = 40 % Agonist activity at human androgen receptor expressed in CV1 cells relative to DHT ChEMBL. 17257838
IC50 (functional) = 14 nM Antagonist activity at human androgen receptor expressed in CV1 cells ChEMBL. 17257838
Ki (binding) = 13 nM Binding affinity to human androgen receptor expressed in CV1 cells ChEMBL. 17257838

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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.

External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.