Detailed information for compound 165360

Basic information

Technical information
  • TDR Targets ID: 165360
  • Name: phenyl N-cyano-N'-[[3-[[N-cyano-N'-[3-methoxy -4-(1,3-oxazol-5-yl)phenyl]carbamimidoyl]amin o]phenyl]methyl]carbamimidate
  • MW: 506.515 | Formula: C27H22N8O3
  • H donors: 3 H acceptors: 3 LogP: 4.82 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: N#CN/C(=N\c1cccc(c1)C/N=C(/Oc1ccccc1)\NC#N)/Nc1ccc(c(c1)OC)c1cnco1
  • InChi: 1S/C27H22N8O3/c1-36-24-13-21(10-11-23(24)25-15-30-18-37-25)35-26(32-16-28)34-20-7-5-6-19(12-20)14-31-27(33-17-29)38-22-8-3-2-4-9-22/h2-13,15,18H,14H2,1H3,(H,31,33)(H2,32,34,35)
  • InChiKey: LSKFFIRDEWEEBM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-cyano-3-[[3-[[N-cyano-N'-(3-methoxy-4-oxazol-5-yl-phenyl)carbamimidoyl]amino]phenyl]methyl]-2-phenyl-isourea
  • N-cyano-N'-[[3-[[(cyanoamino)-[3-methoxy-4-(5-oxazolyl)phenyl]iminomethyl]amino]phenyl]methyl]carbamimidic acid phenyl ester
  • 1-cyano-3-[3-[[N-cyano-N'-(3-methoxy-4-oxazol-5-yl-phenyl)amidino]amino]benzyl]-2-phenyl-isourea
  • N-cyano-N'-[[3-[[N-cyano-N'-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamimidoyl]amino]phenyl]methyl]-1-(phenoxy)methanimidamide
  • N-cyano-N'-[[3-[[N-cyano-N'-(3-methoxy-4-oxazol-5-yl-phenyl)carbamimidoyl]amino]phenyl]methyl]-1-(phenoxy)formamidine
  • N-cyano-N'-[[3-[[(cyanoamino)-[3-methoxy-4-(5-oxazolyl)phenyl]iminomethyl]amino]phenyl]methyl]-1-(phenoxy)formamidine
  • N-cyano-N'-[3-[[N-cyano-N'-(3-methoxy-4-oxazol-5-yl-phenyl)carbamimidoyl]amino]benzyl]-1-(phenoxy)formamidine

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens IMP (inosine 5'-monophosphate) dehydrogenase 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania braziliensis guanosine monophosphate reductase, putative Get druggable targets OG5_126887 All targets in OG5_126887
Schistosoma japonicum ko:K00088 IMP dehydrogenase [EC1.1.1.205], putative Get druggable targets OG5_126887 All targets in OG5_126887
Leishmania donovani GMP reductase Get druggable targets OG5_126887 All targets in OG5_126887
Trypanosoma brucei gambiense inosine-5-monophosphate dehydrogenase,IMP dehydrogenase, putative Get druggable targets OG5_126887 All targets in OG5_126887
Trypanosoma brucei GMP reductase Get druggable targets OG5_126887 All targets in OG5_126887
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB2 (IMP dehydrogenase) (IMPDH) (IMPD) Get druggable targets OG5_126887 All targets in OG5_126887
Cryptosporidium parvum inosine-5-monophosphate dehydrogenase Get druggable targets OG5_126887 All targets in OG5_126887
Leishmania mexicana guanosine monophosphate reductase Get druggable targets OG5_126887 All targets in OG5_126887
Leishmania braziliensis inosine-5-monophosphate dehydrogenase Get druggable targets OG5_126887 All targets in OG5_126887
Candida albicans guanosine nucleotide biosynthesis Get druggable targets OG5_126887 All targets in OG5_126887
Neospora caninum hypothetical protein Get druggable targets OG5_126887 All targets in OG5_126887
Trypanosoma cruzi GMP reductase Get druggable targets OG5_126887 All targets in OG5_126887
Candida albicans N terminus of Inosine-5'-monophosphate dehydrogenase Get druggable targets OG5_126887 All targets in OG5_126887
Plasmodium vivax inosine-5'-monophosphate dehydrogenase, putative Get druggable targets OG5_126887 All targets in OG5_126887
Plasmodium falciparum inosine-5'-monophosphate dehydrogenase Get druggable targets OG5_126887 All targets in OG5_126887
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative Get druggable targets OG5_126887 All targets in OG5_126887
Brugia malayi inosine-5'-monophosphate dehydrogenase family protein Get druggable targets OG5_126887 All targets in OG5_126887
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB3 (IMP dehydrogenase 2) (inosinic acid dehydrogenase) (inosinate dehydrogena Get druggable targets OG5_126887 All targets in OG5_126887
Plasmodium yoelii inosine-5'-monophosphate dehydrogenase Get druggable targets OG5_126887 All targets in OG5_126887
Cryptosporidium hominis inosine-5-monophosphate dehydrogenase Get druggable targets OG5_126887 All targets in OG5_126887
Theileria parva Inosine-5'-monophosphate dehydrogenase, putative Get druggable targets OG5_126887 All targets in OG5_126887
Babesia bovis inosine-5'-monophosphate dehydrogenase, putative Get druggable targets OG5_126887 All targets in OG5_126887
Trypanosoma congolense GMP reductase Get druggable targets OG5_126887 All targets in OG5_126887
Mycobacterium tuberculosis Probable inosine-5'-monophosphate dehydrogenase GuaB2 (imp dehydrogenase) (inosinic acid dehydrogenase) (inosinate dehydrogenase Get druggable targets OG5_126887 All targets in OG5_126887
Trypanosoma cruzi GMP reductase Get druggable targets OG5_126887 All targets in OG5_126887
Mycobacterium ulcerans inosine 5-monophosphate dehydrogenase Get druggable targets OG5_126887 All targets in OG5_126887
Leishmania infantum guanosine monophosphate reductase, putative Get druggable targets OG5_126887 All targets in OG5_126887
Candida albicans guanosine nucleotide biosynthesis Get druggable targets OG5_126887 All targets in OG5_126887
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative Get druggable targets OG5_126887 All targets in OG5_126887
Trypanosoma brucei gambiense inosine-5-monophosphate dehydrogenase, putative Get druggable targets OG5_126887 All targets in OG5_126887
Loa Loa (eye worm) IMP dehydrogenase 1 Get druggable targets OG5_126887 All targets in OG5_126887
Leishmania donovani inosine-5'-monophosphate dehydrogenase Get druggable targets OG5_126887 All targets in OG5_126887
Candida albicans N terminus of Inosine-5'-monophosphate dehydrogenase Get druggable targets OG5_126887 All targets in OG5_126887
Leishmania major guanosine monophosphate reductase Get druggable targets OG5_126887 All targets in OG5_126887
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative Get druggable targets OG5_126887 All targets in OG5_126887
Echinococcus granulosus inosine 5' monophosphate dehydrogenase 2 Get druggable targets OG5_126887 All targets in OG5_126887
Echinococcus multilocularis inosine 5' monophosphate dehydrogenase 2 Get druggable targets OG5_126887 All targets in OG5_126887
Trypanosoma brucei inosine-5'-monophosphate dehydrogenase Get druggable targets OG5_126887 All targets in OG5_126887
Plasmodium knowlesi inosine-5'-monophosphate dehydrogenase, putative Get druggable targets OG5_126887 All targets in OG5_126887
Toxoplasma gondii IMP dehydrogenas Get druggable targets OG5_126887 All targets in OG5_126887
Schistosoma mansoni inosine-5-monophosphate dehydrogenase Get druggable targets OG5_126887 All targets in OG5_126887
Wolbachia endosymbiont of Brugia malayi IMP dehydrogenase Get druggable targets OG5_126887 All targets in OG5_126887
Plasmodium berghei inosine-5'-monophosphate dehydrogenase, putative Get druggable targets OG5_126887 All targets in OG5_126887
Mycobacterium tuberculosis Probable inosine-5'-monophosphate dehydrogenase GuaB3 (imp dehydrogenase) (inosinic acid dehydrogenase) (inosinate dehydrogenase Get druggable targets OG5_126887 All targets in OG5_126887
Leishmania major inosine-5-monophosphate dehydrogenase Get druggable targets OG5_126887 All targets in OG5_126887
Leishmania infantum inosine-5-monophosphate dehydrogenase Get druggable targets OG5_126887 All targets in OG5_126887
Leishmania mexicana inosine-5-monophosphate dehydrogenase Get druggable targets OG5_126887 All targets in OG5_126887
Mycobacterium ulcerans inosine 5'-monophosphate dehydrogenase Get druggable targets OG5_126887 All targets in OG5_126887
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) hypothetical protein 0.0788 0.1803 0.1803
Onchocerca volvulus Matrilysin homolog 0.222 0.6562 1
Brugia malayi Matrixin family protein 0.0788 0.1803 0.2128
Loa Loa (eye worm) matrix metalloproteinase 0.0788 0.1803 0.1803
Loa Loa (eye worm) matrixin family protein 0.2194 0.6476 0.6476
Mycobacterium ulcerans hydrolase 0.096 0.2374 0.5
Echinococcus multilocularis Blood coagulation inhibitor, Disintegrin 0.1467 0.4061 0.4089
Loa Loa (eye worm) hypothetical protein 0.0788 0.1803 0.1803
Echinococcus multilocularis adam 17 protease 0.2152 0.6339 0.6491
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.096 0.2374 0.309
Echinococcus multilocularis disintegrin and metalloproteinase 0.0427 0.0603 0.0444
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.3154 0.9667 1
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.3154 0.9667 1
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.0368 0.0408 0.0366
Brugia malayi Disintegrin family protein 0.0427 0.0603 0.0107
Loa Loa (eye worm) hypothetical protein 0.126 0.3371 0.3371
Echinococcus multilocularis adam 0.0408 0.054 0.0377
Echinococcus granulosus Blood coagulation inhibitor Disintegrin 0.1467 0.4061 0.4089
Schistosoma mansoni ADAM17 peptidase (M12 family) 0.2152 0.6339 1
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.096 0.2374 0.5
Brugia malayi Matrixin family protein 0.0788 0.1803 0.2128
Brugia malayi Matrixin family protein 0.0788 0.1803 0.2128
Echinococcus granulosus disintegrin and metalloproteinase 0.0427 0.0603 0.0444
Schistosoma mansoni dihydroceramide desaturase 0.0427 0.0603 0.0684
Brugia malayi Matrixin family protein 0.0788 0.1803 0.2128
Loa Loa (eye worm) hypothetical protein 0.096 0.2374 0.2374
Echinococcus multilocularis a disintegrin and metalloproteinase with 0.1016 0.2562 0.2509
Onchocerca volvulus 0.0934 0.2289 0.102
Schistosoma mansoni ADAMTS5 peptidase (M12 family) 0.1016 0.2562 0.3866
Brugia malayi Matrixin family protein 0.2194 0.6476 1
Echinococcus granulosus a disintegrin and metalloproteinase with 0.1016 0.2562 0.2509
Echinococcus granulosus adam 0.0408 0.054 0.0377
Schistosoma mansoni hypothetical protein 0.0934 0.2289 0.3421
Brugia malayi Hemopexin family protein 0.0934 0.2289 0.2946
Loa Loa (eye worm) reprolysin 0.0301 0.0182 0.0182
Onchocerca volvulus Matrix metalloproteinase homolog 0.1748 0.4994 0.6705
Brugia malayi metalloprotease disintegrin 16 with thrombospondin type I motif 0.1016 0.2562 0.3407
Schistosoma mansoni adam (A disintegrin and metalloprotease 0.0408 0.054 0.0581
Loa Loa (eye worm) matrixin family protein 0.1748 0.4994 0.4994
Echinococcus granulosus adam 17 protease 0.2371 0.7064 0.7256
Mycobacterium leprae PROBABLE HYDROLASE 0.096 0.2374 0.5
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.126 0.3371 0.518

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.016 uM In vitro inhibition of Inosine-5'-monophosphate dehydrogenase 2. ChEMBL. 12270177
IC50 (binding) = 0.016 uM In vitro inhibition of Inosine-5'-monophosphate dehydrogenase 2. ChEMBL. 12270177
IC50 (functional) = 0.41 uM Inhibitory concentration of the compound was tested against human T-lymphoblast CEM cell line (ATCC) by CEM proliferation assay. ChEMBL. 12270177
IC50 (functional) = 0.41 uM Inhibitory concentration of the compound was tested against human T-lymphoblast CEM cell line (ATCC) by CEM proliferation assay. ChEMBL. 12270177

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 12270177

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.

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