Detailed information for compound 79022

Basic information

Technical information
  • TDR Targets ID: 79022
  • Name: ethyl 3-cyclopropyl-4-[3-(pyridin-3-ylmethyla mino)propoxy]-1-benzofuran-2-carboxylate
  • MW: 394.464 | Formula: C23H26N2O4
  • H donors: 1 H acceptors: 2 LogP: 4.11 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)c1oc2c(c1C1CC1)c(OCCCNCc1cccnc1)ccc2
  • InChi: 1S/C23H26N2O4/c1-2-27-23(26)22-20(17-9-10-17)21-18(7-3-8-19(21)29-22)28-13-5-12-25-15-16-6-4-11-24-14-16/h3-4,6-8,11,14,17,25H,2,5,9-10,12-13,15H2,1H3
  • InChiKey: UYQSNRSISGNDIN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • ethyl 3-cyclopropyl-4-[3-(3-pyridylmethylamino)propoxy]benzofuran-2-carboxylate
  • 3-cyclopropyl-4-[3-(3-pyridylmethylamino)propoxy]-2-benzofurancarboxylic acid ethyl ester
  • 3-cyclopropyl-4-[3-(3-pyridylmethylamino)propoxy]coumaril ethyl ester
  • 3-cyclopropyl-4-[3-(3-pyridylmethylamino)propoxy]benzofuran-2-carboxylic acid ethyl ester
  • AIDS-112063
  • AIDS112063
  • Ethyl 3-cyclopropyl-4-{3-[(3-pyridylmethyl)amino]propoxy}benzo[d]furan-2-carboxylate

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens N-myristoyltransferase 2 References
Homo sapiens N-myristoyltransferase 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium knowlesi glycylpeptide N-tetradecanoyltransferase, putative Get druggable targets OG5_127597 All targets in OG5_127597
Trypanosoma congolense N-myristoyl transferase, putative Get druggable targets OG5_127597 All targets in OG5_127597
Trypanosoma brucei N-myristoyl transferase, putative Get druggable targets OG5_127597 All targets in OG5_127597
Giardia lamblia CDC72 Get druggable targets OG5_127597 All targets in OG5_127597
Plasmodium berghei glycylpeptide N-tetradecanoyltransferase, putative Get druggable targets OG5_127597 All targets in OG5_127597
Trypanosoma cruzi N-myristoyl transferase, putative Get druggable targets OG5_127597 All targets in OG5_127597
Neospora caninum hypothetical protein Get druggable targets OG5_127597 All targets in OG5_127597
Theileria parva N-myristoyltransferase, putative Get druggable targets OG5_127597 All targets in OG5_127597
Echinococcus granulosus glycylpeptide N tetradecanoyltransferase Get druggable targets OG5_127597 All targets in OG5_127597
Leishmania major N-myristoyl transferase, putative Get druggable targets OG5_127597 All targets in OG5_127597
Trichomonas vaginalis N-myristoyl transferase, putative Get druggable targets OG5_127597 All targets in OG5_127597
Leishmania donovani N-myristoyltransferase Get druggable targets OG5_127597 All targets in OG5_127597
Echinococcus multilocularis glycylpeptide N tetradecanoyltransferase Get druggable targets OG5_127597 All targets in OG5_127597
Brugia malayi N-myristoyltransferase 2 Get druggable targets OG5_127597 All targets in OG5_127597
Cryptosporidium parvum N-myristoyltransferase Get druggable targets OG5_127597 All targets in OG5_127597
Candida albicans myristoyl-CoA:protein N-myristoyltransferase that is capable of functional substitution for S. cerevisiae NMT1 (YLR195C) Get druggable targets OG5_127597 All targets in OG5_127597
Leishmania infantum N-myristoyltransferase Get druggable targets OG5_127597 All targets in OG5_127597
Entamoeba histolytica glycylpeptide N-tetradecanoyltransferase, putative Get druggable targets OG5_127597 All targets in OG5_127597
Leishmania mexicana N-myristoyl transferase, putative Get druggable targets OG5_127597 All targets in OG5_127597
Loa Loa (eye worm) N-myristoyltransferase 2 Get druggable targets OG5_127597 All targets in OG5_127597
Trypanosoma brucei gambiense N-myristoyl transferase, putative Get druggable targets OG5_127597 All targets in OG5_127597
Cryptosporidium hominis N-myristoyltransferase Get druggable targets OG5_127597 All targets in OG5_127597
Leishmania braziliensis N-myristoyl transferase, putative Get druggable targets OG5_127597 All targets in OG5_127597
Schistosoma japonicum ko:K00671 glycylpeptide N-tetradecanoyltransferase [EC2.3.1.97], putative Get druggable targets OG5_127597 All targets in OG5_127597
Plasmodium falciparum glycylpeptide N-tetradecanoyltransferase Get druggable targets OG5_127597 All targets in OG5_127597
Trypanosoma cruzi N-myristoyl transferase, putative Get druggable targets OG5_127597 All targets in OG5_127597
Babesia bovis myristoyl-CoA:protein N-myristoyltransferase, N-terminal domain containing protein Get druggable targets OG5_127597 All targets in OG5_127597
Candida albicans myristoyl-CoA:protein N-myristoyltransferase that is capable of functional substitution for S. cerevisiae NMT1 (YLR195C) Get druggable targets OG5_127597 All targets in OG5_127597
Schistosoma mansoni N-myristoyltransferase Get druggable targets OG5_127597 All targets in OG5_127597
Plasmodium yoelii N-myristoyltransferase Get druggable targets OG5_127597 All targets in OG5_127597
Trypanosoma brucei N-myristoyltransferase Get druggable targets OG5_127597 All targets in OG5_127597
Plasmodium vivax glycylpeptide N-tetradecanoyltransferase, putative Get druggable targets OG5_127597 All targets in OG5_127597
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
Trichomonas vaginalis N-myristoyl transferase, putative 0.0432 0.4953 1
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0022 0.0065 0.0077
Echinococcus granulosus microtubule associated protein 2 0.0728 0.848 1
Loa Loa (eye worm) N-myristoyltransferase 2 0.0432 0.4953 1
Schistosoma mansoni N-myristoyltransferase 0.0432 0.4953 0.5841
Schistosoma mansoni zinc finger protein 0.0019 0.003 0.0035
Trypanosoma brucei N-myristoyltransferase 0.0432 0.4953 1
Echinococcus multilocularis zinc finger protein 0.0019 0.003 0.003
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0022 0.0065 0.0065
Brugia malayi Bromodomain containing protein 0.0038 0.0251 0.0334
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0059 0.0505 0.0505
Plasmodium vivax glycylpeptide N-tetradecanoyltransferase, putative 0.0432 0.4953 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0026 0.0108 0.0219
Leishmania major N-myristoyl transferase, putative 0.0432 0.4953 1
Entamoeba histolytica glycylpeptide N-tetradecanoyltransferase, putative 0.0432 0.4953 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0036 0.023 0.0272
Schistosoma mansoni eyes absent homolog 0.0085 0.0814 0.096
Plasmodium falciparum glycylpeptide N-tetradecanoyltransferase 0.0432 0.4953 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0036 0.023 0.023
Trypanosoma brucei RNA helicase, putative 0.0101 0.1005 0.1883
Loa Loa (eye worm) bromodomain containing protein 0.0018 0.0007 0.0015
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0048 0.0374 0.0586
Trypanosoma brucei N-myristoyl transferase, putative 0.0432 0.4953 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0036 0.0223 0.0263
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0374 0.0441
Loa Loa (eye worm) hypothetical protein 0.0042 0.0303 0.0611
Echinococcus multilocularis microtubule associated protein 2 0.0728 0.848 0.848
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0374 0.0441
Toxoplasma gondii LsmAD domain-containing protein 0.0024 0.0089 0.5
Brugia malayi hypothetical protein 0.0085 0.0814 0.1491
Loa Loa (eye worm) hypothetical protein 0.0085 0.0814 0.1644
Loa Loa (eye worm) hypothetical protein 0.0085 0.0814 0.1644
Schistosoma mansoni bromodomain containing protein 0.0063 0.0547 0.0645
Loa Loa (eye worm) hypothetical protein 0.0038 0.0252 0.0509
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0036 0.0223 0.0223
Loa Loa (eye worm) PHD-finger family protein 0.002 0.0042 0.0086
Schistosoma mansoni hypothetical protein 0.002 0.0042 0.005
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.0374 0.0374
Schistosoma mansoni microtubule-associated protein tau 0.0728 0.848 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.0374 0.0441
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.0374 0.0374
Schistosoma mansoni transcription factor LCR-F1 0.0036 0.023 0.0272
Schistosoma mansoni hypothetical protein 0.0101 0.1005 0.1185
Loa Loa (eye worm) hypothetical protein 0.004 0.028 0.0566
Echinococcus multilocularis glycylpeptide N tetradecanoyltransferase 0.0432 0.4953 0.4953
Echinococcus granulosus fetal alzheimer antigen falz 0.0022 0.0065 0.0077
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0059 0.0505 0.0595
Echinococcus granulosus glycylpeptide N tetradecanoyltransferase 0.0432 0.4953 0.5841
Brugia malayi hypothetical protein 0.0036 0.023 0.0291
Trypanosoma cruzi N-myristoyl transferase, putative 0.0432 0.4953 1
Loa Loa (eye worm) hypothetical protein 0.007 0.0635 0.1282
Brugia malayi PHD-finger family protein 0.0025 0.0093 0.0008
Trypanosoma cruzi N-myristoyl transferase, putative 0.0432 0.4953 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0048 0.0374 0.0755
Brugia malayi Cytochrome P450 family protein 0.0026 0.0108 0.004
Brugia malayi Bromodomain containing protein 0.0074 0.0685 0.1227
Giardia lamblia CDC72 0.0432 0.4953 0.5
Loa Loa (eye worm) hypothetical protein 0.0024 0.0089 0.0179
Schistosoma mansoni hypothetical protein 0.0036 0.023 0.0272
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0374 0.0441
Echinococcus granulosus zinc finger protein 0.0019 0.003 0.0035
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.0374 0.0441
Brugia malayi N-myristoyltransferase 2 0.0432 0.4953 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 4.4 uM Inhibitory activity against Candida albicans N-myristoyltransferase (CaNmt) ChEMBL. 11459642
IC50 (binding) = 4.4 uM Inhibitory activity against Candida albicans N-myristoyltransferase (CaNmt) ChEMBL. 11459642
IC50 (functional) = 11 uM Antifungal activity against C. albicans CY1002 ChEMBL. 11459642
IC50 (functional) = 11 uM Antifungal activity against C. albicans CY1002 ChEMBL. 11459642
IC50 (binding) = 91 uM Inhibitory activity against human N-myristoyltransferase (HsNmt) ChEMBL. 11459642
IC50 (binding) = 91 uM Inhibitory activity against human N-myristoyltransferase (HsNmt) ChEMBL. 11459642

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Candida albicans ChEMBL23 11459642

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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