Detailed information for compound 235417

Basic information

Technical information
  • TDR Targets ID: 235417
  • Name: (3S)-3-(fluoromethyl)-1,2,3,4-tetrahydroisoqu inoline-7-carbonitrile
  • MW: 190.217 | Formula: C11H11FN2
  • H donors: 1 H acceptors: 1 LogP: 1.45 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: FC[C@H]1NCc2c(C1)ccc(c2)C#N
  • InChi: 1S/C11H11FN2/c12-5-11-4-9-2-1-8(6-13)3-10(9)7-14-11/h1-3,11,14H,4-5,7H2/t11-/m0/s1
  • InChiKey: UYOIEPOOLGXPIW-NSHDSACASA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens phenylethanolamine N-methyltransferase Starlite/ChEMBL References
Bos taurus Phenylethanolamine N-methyltransferase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi NNMT/PNMT/TEMT family protein phenylethanolamine N-methyltransferase 282 aa 257 aa 26.5 %
Onchocerca volvulus Putative Werner syndrome ATP-dependent helicase homolog 1 Phenylethanolamine N-methyltransferase   283 aa 254 aa 27.2 %
Brugia malayi NNMT/PNMT/TEMT family protein Phenylethanolamine N-methyltransferase   283 aa 254 aa 26.0 %
Loa Loa (eye worm) NNMT/PNMT/TEMT family protein Phenylethanolamine N-methyltransferase   283 aa 245 aa 26.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Treponema pallidum ribonuclease H (rnhA) 0.0201 0.0355 0.5
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0697 0.2814 0.2549
Chlamydia trachomatis dihydrofolate reductase 0.1143 0.502 0.5
Brugia malayi Dihydrofolate reductase 0.1143 0.502 0.502
Giardia lamblia Rab geranylgeranyltransferase 0.0557 0.2119 0.1829
Brugia malayi NNMT/PNMT/TEMT family protein 0.0667 0.2662 0.2662
Trypanosoma cruzi Protein prenyltransferase alpha subunit repeat, putative 0.0557 0.2119 0.7182
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0612 0.2393 0.2114
Schistosoma mansoni protein farnesyltransferase alpha subunit 0.2148 1 1
Echinococcus granulosus protein prenyltransferase alpha subunit 0.0557 0.2119 0.1829
Loa Loa (eye worm) cyclic AMP specific phosphodiesterase PDE4D5A 0.0612 0.2393 0.2393
Trypanosoma cruzi hypothetical protein, conserved 0.0557 0.2119 0.7182
Plasmodium vivax prenyltransferase alpha subunit, putative 0.2148 1 1
Toxoplasma gondii hypothetical protein 0.1591 0.7242 1
Plasmodium falciparum protein farnesyltransferase subunit alpha 0.2148 1 1
Echinococcus multilocularis microtubule associated protein 2 0.0728 0.2964 0.2705
Trypanosoma brucei hypothetical protein, conserved 0.0218 0.0439 0.0309
Echinococcus granulosus protein farnesyltransferase alpha subunit 0.2148 1 1
Loa Loa (eye worm) dihydrofolate reductase 0.1143 0.502 0.502
Trypanosoma cruzi protein farnesyltransferase alpha subunit, putative 0.0557 0.2119 0.7182
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0855 0.3595 0.3359
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.1143 0.502 0.5
Trichomonas vaginalis protein farnesyltransferase alpha subunit/RAB geranylgeranyl transferase alpha subunit, putative 0.2148 1 1
Loa Loa (eye worm) hypothetical protein 0.2148 1 1
Echinococcus granulosus geranylgeranyl transferase type 2 subunit alpha 0.0557 0.2119 0.1829
Trypanosoma brucei unspecified product 0.0218 0.0439 0.0309
Trypanosoma brucei Protein prenyltransferase alpha subunit repeat, putative 0.0557 0.2119 0.645
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0557 0.2119 0.1829
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.0557 0.2119 0.1829
Trypanosoma brucei Protein prenyltransferase alpha subunit repeat, putative 0.0557 0.2119 0.645
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0697 0.2814 0.2549
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.1143 0.502 0.5
Trichomonas vaginalis protein farnesyltransferase alpha subunit/RAB geranylgeranyl transferase alpha subunit, putative 0.1591 0.7242 0.714
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0697 0.2811 0.3567
Brugia malayi RNase H family protein 0.0201 0.0355 0.0355
Brugia malayi dihydrofolate reductase family protein 0.1143 0.502 0.502
Loa Loa (eye worm) hypothetical protein 0.0667 0.2662 0.2662
Echinococcus granulosus microtubule associated protein 2 0.0728 0.2964 0.2705
Wolbachia endosymbiont of Brugia malayi ribonuclease HI 0.0201 0.0355 0.5
Brugia malayi RNase H family protein 0.0201 0.0355 0.0355
Trypanosoma brucei hypothetical protein, conserved 0.0557 0.2119 0.645
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0612 0.2393 0.2114
Leishmania major protein farnesyltransferase alpha subunit, putative 0.0557 0.2119 0.7182
Echinococcus multilocularis dihydrofolate reductase 0.1143 0.502 0.4836
Brugia malayi RNase H family protein 0.0201 0.0355 0.0355
Schistosoma mansoni hypothetical protein 0.0753 0.309 0.2835
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.2148 1 1
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0697 0.2811 1
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0697 0.2811 0.0878
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0697 0.2814 0.2549
Echinococcus multilocularis protein farnesyltransferase alpha subunit 0.2148 1 1
Echinococcus granulosus dihydrofolate reductase 0.1143 0.502 0.4836
Toxoplasma gondii hypothetical protein 0.0557 0.2119 0.2561
Trypanosoma brucei protein farnesyltransferase alpha subunit, putative 0.0557 0.2119 0.645
Echinococcus multilocularis geranylgeranyl transferase type 2 subunit alpha 0.0557 0.2119 0.1829
Brugia malayi Probable 3',5'-cyclic phosphodiesterase R153.1, putative 0.0612 0.2393 0.2393
Schistosoma mansoni microtubule-associated protein tau 0.0728 0.2964 0.2705
Entamoeba histolytica protein farnesyltransferase alpha subunit, putative 0.2148 1 1
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0697 0.2811 0.8981
Loa Loa (eye worm) NNMT/PNMT/TEMT family protein 0.0667 0.2662 0.2662
Loa Loa (eye worm) prenyltransferase alpha subunit repeat containing protein 0.2148 1 1
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.2148 1 1
Onchocerca volvulus 0.0557 0.2119 1
Trypanosoma brucei RNA helicase, putative 0.0753 0.309 1
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.0697 0.2814 0.2549
Brugia malayi Protein prenyltransferase alpha subunit repeat containing protein 0.0557 0.2119 0.2119
Loa Loa (eye worm) prenyltransferase alpha subunit repeat containing protein 0.0557 0.2119 0.2119
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0697 0.2811 0.0878
Trypanosoma brucei ingi protein (ORF1) 0.0218 0.0439 0.0309
Onchocerca volvulus Ribonuclease H1 homolog 0.0201 0.0355 0.1674
Trypanosoma cruzi protein farnesyltransferase alpha subunit, putative 0.0557 0.2119 0.7182
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0697 0.2811 1
Schistosoma mansoni dihydrofolate reductase 0.1143 0.502 0.4836
Trypanosoma cruzi hypothetical protein, conserved 0.0557 0.2119 0.7182
Giardia lamblia Rab geranylgeranyltransferase 0.2148 1 1
Giardia lamblia CAMP-specific 3,5-cyclic phosphodiesterase 4B 0.0697 0.2814 0.2549
Trypanosoma brucei ingi protein (ORF1) 0.0218 0.0439 0.0309
Loa Loa (eye worm) hypothetical protein 0.0697 0.2814 0.2814
Loa Loa (eye worm) hypothetical protein 0.0667 0.2662 0.2662
Echinococcus multilocularis protein prenyltransferase alpha subunit 0.0557 0.2119 0.1829
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.1143 0.502 0.5
Trypanosoma brucei retrotransposon hot spot protein 4 (RHS4), interrupted 0.0218 0.0439 0.0309
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0697 0.2814 0.357
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0697 0.2814 0.2549

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 3.5 uM In vitro inhibition of PNMT (Phenylethanolamine N-Methyltransferase). ChEMBL. 10543879
Ki (binding) = 3.5 uM Inhibitory constant against bovine phenylethanolamine N-methyltransferase ChEMBL. 11412985
Ki (binding) = 3.5 uM In vitro inhibition of PNMT (Phenylethanolamine N-Methyltransferase). ChEMBL. 10543879
Ki (binding) = 4.5 uM Inhibitory constant against human phenylethanolamine N-methyltransferase overexpressed in E. coli ChEMBL. 11412985
Ki (binding) = 580 uM In vitro inhibition of [3H]-clonidine binding at the alpha-2 adrenergic receptor. ChEMBL. 10543879
Ki (binding) = 580 uM In vitro inhibition of [3H]-clonidine binding at the alpha-2 adrenergic receptor. ChEMBL. 10543879
Selectivity (binding) = 170 Ratio of binding affinity of PNMT to alpha-2 receptors. ChEMBL. 10543879

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

2 literature references were collected for this gene.

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