Detailed information for compound 208257

Basic information

Technical information
  • TDR Targets ID: 208257
  • Name: 6-[[5-[3-(aminomethyl)phenyl]-1,3-oxazol-2-yl ]amino]-1-methylindole-3-carbonitrile
  • MW: 343.382 | Formula: C20H17N5O
  • H donors: 2 H acceptors: 2 LogP: 2.53 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: NCc1cccc(c1)c1cnc(o1)Nc1ccc2c(c1)n(C)cc2C#N
  • InChi: 1S/C20H17N5O/c1-25-12-15(10-22)17-6-5-16(8-18(17)25)24-20-23-11-19(26-20)14-4-2-3-13(7-14)9-21/h2-8,11-12H,9,21H2,1H3,(H,23,24)
  • InChiKey: KFNFXEQMRUTDSV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 6-[[5-[3-(aminomethyl)phenyl]oxazol-2-yl]amino]-1-methyl-indole-3-carbonitrile
  • 6-[[5-[3-(aminomethyl)phenyl]-2-oxazolyl]amino]-1-methyl-3-indolecarbonitrile
  • 6-[[5-[3-(aminomethyl)phenyl]-1,3-oxazol-2-yl]amino]-1-methyl-indole-3-carbonitrile
  • 1H-Indole-3-carbonitrile, 6-[[5-[3-(aminomethyl)phenyl]-2-oxazolyl]amino]-1-methyl-
  • AIDS-184911
  • AIDS184911

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 mexicana guanosine monophosphate reductase 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 GMP reductase 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
Trypanosoma brucei gambiense inosine-5-monophosphate dehydrogenase,IMP dehydrogenase, putative 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
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 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
Candida albicans guanosine nucleotide biosynthesis 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
Cryptosporidium parvum 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
Brugia malayi inosine-5'-monophosphate dehydrogenase family protein 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
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
Loa Loa (eye worm) IMP dehydrogenase 1 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
Leishmania braziliensis guanosine monophosphate reductase, putative 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
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB2 (IMP dehydrogenase) (IMPDH) (IMPD) 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
Mycobacterium ulcerans inosine 5'-monophosphate dehydrogenase 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
Leishmania infantum guanosine monophosphate reductase, 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
Candida albicans guanosine nucleotide biosynthesis 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
Trypanosoma brucei gambiense inosine-5-monophosphate dehydrogenase, putative Get druggable targets OG5_126887 All targets in OG5_126887
Neospora caninum hypothetical protein 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
Echinococcus granulosus inosine 5' monophosphate dehydrogenase 2 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
Theileria parva Inosine-5'-monophosphate dehydrogenase, 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
Plasmodium berghei inosine-5'-monophosphate dehydrogenase, putative 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
Leishmania mexicana 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
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
Leishmania infantum inosine-5-monophosphate 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
Leishmania major guanosine monophosphate reductase Get druggable targets OG5_126887 All targets in OG5_126887
Trypanosoma congolense GMP reductase 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
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 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
Leishmania braziliensis 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
Onchocerca volvulus 0.0098 0.2707 0.2668
Echinococcus multilocularis carbonic anhydrase 0.008 0.1958 0.2105
Loa Loa (eye worm) hypothetical protein 0.0069 0.1502 0.1692
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0215 0.7612 0.8825
Toxoplasma gondii IMP dehydrogenas 0.0095 0.258 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.008 0.1958 0.2224
Onchocerca volvulus Putative GMP reductase 0.0039 0.0265 0.0213
Schistosoma mansoni hypothetical protein 0.0098 0.2707 0.3511
Echinococcus granulosus histone lysine methyltransferase setb 0.0034 0.0053 0.0058
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0084 0.213 0.2425
Brugia malayi Matrixin family protein 0.0069 0.1502 0.1692
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB3 (IMP dehydrogenase 2) (inosinic acid dehydrogenase) (inosinate dehydrogena 0.005 0.0698 0.0954
Loa Loa (eye worm) hypothetical protein 0.008 0.1958 0.2224
Brugia malayi Matrixin family protein 0.0167 0.559 0.6464
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.008 0.1958 0.2224
Mycobacterium ulcerans hydrolase 0.0084 0.213 0.7837
Onchocerca volvulus 0.0069 0.1502 0.1457
Mycobacterium leprae PROBABLE HYDROLASE 0.0084 0.213 0.7837
Leishmania major carbonic anhydrase-like protein 0.0215 0.7612 1
Echinococcus granulosus carbonic anhydrase 0.008 0.1958 0.2151
Schistosoma mansoni carbonic anhydrase-related 0.008 0.1958 0.252
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB2 (IMP dehydrogenase) (IMPDH) (IMPD) 0.0095 0.258 1
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.0084 0.213 0.7609
Onchocerca volvulus Matrix metalloproteinase homolog 0.0153 0.5013 0.4987
Echinococcus granulosus carbonic anhydrase II 0.0215 0.7612 0.8363
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.0164 0.5466 0.7161
Loa Loa (eye worm) carbonic anhydrase 3 0.0215 0.7612 0.8825
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0251 0.9102 1
Brugia malayi Pre-SET motif family protein 0.0239 0.8618 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0239 0.8618 1
Brugia malayi inosine-5'-monophosphate dehydrogenase 0.0039 0.0265 0.0248
Trichomonas vaginalis set domain proteins, putative 0.0272 1 0.5
Brugia malayi Matrixin family protein 0.0069 0.1502 0.1692
Echinococcus granulosus carbonic anhydrase 0.008 0.1958 0.2151
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0251 0.9102 1
Loa Loa (eye worm) matrixin family protein 0.0153 0.5013 0.5791
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0215 0.7612 0.8825
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0215 0.7612 1
Wolbachia endosymbiont of Brugia malayi IMP dehydrogenase 0.0095 0.258 0.5
Loa Loa (eye worm) hypothetical protein 0.0161 0.5358 0.6194
Toxoplasma gondii hypothetical protein 0.008 0.1958 0.7538
Schistosoma mansoni carbonic anhydrase-related 0.008 0.1958 0.252
Plasmodium vivax inosine-5'-monophosphate dehydrogenase, putative 0.0089 0.2345 1
Echinococcus multilocularis carbonic anhydrase 0.008 0.1958 0.2105
Echinococcus granulosus carbonic anhydrase 0.008 0.1958 0.2151
Brugia malayi inosine-5'-monophosphate dehydrogenase 0.0039 0.0265 0.0248
Brugia malayi GMP reductase 0.0039 0.0265 0.0248
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.008 0.1958 0.2224
Trypanosoma brucei carbonic anhydrase-like protein 0.0215 0.7612 1
Mycobacterium ulcerans inosine 5'-monophosphate dehydrogenase 0.0095 0.258 1
Mycobacterium tuberculosis Probable inosine-5'-monophosphate dehydrogenase GuaB2 (imp dehydrogenase) (inosinic acid dehydrogenase) (inosinate dehydrogenase 0.0095 0.258 1
Brugia malayi inosine-5'-monophosphate dehydrogenase family protein 0.0095 0.258 0.295
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.008 0.1958 0.2224
Loa Loa (eye worm) hypothetical protein 0.0069 0.1502 0.1692
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0215 0.7612 0.8825
Loa Loa (eye worm) hypothetical protein 0.008 0.1958 0.2224
Loa Loa (eye worm) IMP dehydrogenase 1 0.0095 0.258 0.295
Schistosoma mansoni carbonic anhydrase-related 0.008 0.1958 0.252
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0215 0.7612 1
Onchocerca volvulus 0.0161 0.5358 0.5334
Onchocerca volvulus Matrilysin homolog 0.0153 0.5013 0.4987
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0215 0.7612 1
Echinococcus multilocularis carbonic anhydrase 0.008 0.1958 0.2105
Loa Loa (eye worm) matrixin family protein 0.0167 0.559 0.6464
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.008 0.1958 0.2224
Plasmodium falciparum inosine-5'-monophosphate dehydrogenase 0.0089 0.2345 1
Echinococcus multilocularis inosine 5' monophosphate dehydrogenase 2 0.0095 0.258 0.2793
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0215 0.7612 1
Loa Loa (eye worm) hypothetical protein 0.008 0.1958 0.2224
Mycobacterium ulcerans inosine 5-monophosphate dehydrogenase 0.0089 0.2345 0.8869
Brugia malayi Matrixin family protein 0.0069 0.1502 0.1692
Brugia malayi Matrixin family protein 0.0069 0.1502 0.1692
Loa Loa (eye worm) hypothetical protein 0.0069 0.1502 0.1692
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.0069 0.1502 0.1917
Schistosoma mansoni hypothetical protein 0.008 0.1958 0.252
Onchocerca volvulus Matrilysin homolog 0.0069 0.1502 0.1457
Loa Loa (eye worm) hypothetical protein 0.0084 0.213 0.2425
Echinococcus multilocularis carbonic anhydrase II 0.0215 0.7612 0.8354
Loa Loa (eye worm) matrix metalloproteinase 0.0069 0.1502 0.1692
Schistosoma mansoni inosine-5-monophosphate dehydrogenase 0.0095 0.258 0.3343
Brugia malayi hypothetical protein 0.0161 0.5358 0.6194
Loa Loa (eye worm) GMP reductase 0.0039 0.0265 0.0248
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.008 0.1958 0.2224
Echinococcus granulosus inosine 5' monophosphate dehydrogenase 2 0.0095 0.258 0.2835
Brugia malayi Hemopexin family protein 0.0098 0.2707 0.3098
Schistosoma mansoni carbonic anhydrase 0.008 0.1958 0.252

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.18 uM Inhibitory activity tested against inosine-5'-monophosphate dehydrogenase 2 (IMPDH-II) enzyme ChEMBL. 14505670
IC50 (binding) = 0.18 uM Inhibitory activity tested against inosine-5'-monophosphate dehydrogenase 2 (IMPDH-II) enzyme ChEMBL. 14505670
IC50 (functional) = 3.5 uM Inhibition of CEM (human leukaemia) cell proliferation. ChEMBL. 14505670
IC50 (functional) = 3.5 uM Inhibition of CEM (human leukaemia) cell proliferation. ChEMBL. 14505670

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 14505670

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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