Detailed information for compound 185480

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 245.32 | Formula: C14H19N3O
  • H donors: 0 H acceptors: 1 LogP: 2.04 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN(CCCOc1ccc(cc1)n1cncc1)C
  • InChi: 1S/C14H19N3O/c1-16(2)9-3-11-18-14-6-4-13(5-7-14)17-10-8-15-12-17/h4-8,10,12H,3,9,11H2,1-2H3
  • InChiKey: QEYKJWXDJGDHTK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase Curated by TDR Targets References
Homo sapiens cytochrome P450, family 2, subfamily D, polypeptide 6 Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 19 Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 1, subfamily A, polypeptide 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Plasmodium knowlesi bifunctional dihydrofolate reductase-thymidylate synthase, putative Get druggable targets OG5_127385 All targets in OG5_127385
Neospora caninum Bifunctional dihydrofolate reductase-thymidylate synthase, related Get druggable targets OG5_127385 All targets in OG5_127385
Plasmodium yoelii thymidylate synthase, putative Get druggable targets OG5_127385 All targets in OG5_127385
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Candida albicans Thymidylate synthase capable of functional substitution for S. cerevisiae CDC21 (YOR074C) Get druggable targets OG5_127385 All targets in OG5_127385
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) Get druggable targets OG5_127385 All targets in OG5_127385
Leishmania infantum dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Trypanosoma brucei gambiense dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Echinococcus multilocularis thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Mycobacterium ulcerans thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Babesia bovis dihydrofolate reductase/thymidilate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Leishmania major dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Plasmodium berghei bifunctional dihydrofolate reductase-thymidylate synthase, putative Get druggable targets OG5_127385 All targets in OG5_127385
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Leishmania braziliensis dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Cryptosporidium hominis chain A, crystal structure of Dhfr Get druggable targets OG5_127385 All targets in OG5_127385
Candida albicans Thymidylate synthase capable of functional substitution for S. cerevisiae CDC21 (YOR074C) Get druggable targets OG5_127385 All targets in OG5_127385
Leishmania mexicana dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Brugia malayi thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Schistosoma japonicum hypothetical protein Get druggable targets OG5_127385 All targets in OG5_127385
Leishmania donovani dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Schistosoma japonicum ko:K00560 thymidylate synthase [EC2.1.1.45], putative Get druggable targets OG5_127385 All targets in OG5_127385
Onchocerca volvulus Get druggable targets OG5_127385 All targets in OG5_127385
Cryptosporidium parvum dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative Get druggable targets OG5_127385 All targets in OG5_127385
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) Get druggable targets OG5_127385 All targets in OG5_127385
Loa Loa (eye worm) thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Theileria parva dihydrofolate reductase-thymidylate synthase, putative Get druggable targets OG5_127385 All targets in OG5_127385
Echinococcus granulosus thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Leishmania major cytochrome p450-like protein cytochrome P450, family 2, subfamily C, polypeptide 19 490 aa 411 aa 23.1 %
Brugia malayi Cytochrome P450 family protein cytochrome P450, family 1, subfamily A, polypeptide 2 516 aa 470 aa 26.2 %
Brugia malayi cytochrome P450 cytochrome P450, family 2, subfamily D, polypeptide 6 497 aa 425 aa 32.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Nuclear hormone receptor-like 1 0.0238 0.0214 0.0225
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0451 0.0635 0.0666
Echinococcus granulosus Nuclear hormone receptor HR96 0.0213 0.0164 0.2582
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0238 0.0214 0.0225
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0213 0.0164 0.2582
Brugia malayi nuclear receptor RXR 0.0213 0.0164 0.0172
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0183 0.0105 0.5
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.0213 0.0164 0.0164
Schistosoma mansoni nuclear receptor 0.0213 0.0164 0.2582
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0451 0.0635 0.0666
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0451 0.0635 0.0666
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0238 0.0214 0.3377
Echinococcus multilocularis nuclear receptor nhr 48 0.0213 0.0164 0.2582
Mycobacterium ulcerans thymidylate synthase 0.013 0 0.5
Echinococcus multilocularis FTZ F1 alpha 0.0451 0.0635 1
Loa Loa (eye worm) hypothetical protein 0.0213 0.0164 0.0172
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0238 0.0214 0.3377
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0213 0.0164 0.2582
Brugia malayi Nuclear hormone receptor E75 0.0213 0.0164 0.0172
Loa Loa (eye worm) hypothetical protein 0.0451 0.0635 0.0666
Loa Loa (eye worm) hypothetical protein 0.0213 0.0164 0.0172
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0451 0.0635 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0451 0.0635 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0451 0.0635 0.0666
Loa Loa (eye worm) steroid hormone receptor 0.0451 0.0635 0.0666
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0451 0.0635 0.0666
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0213 0.0164 0.2582
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0451 0.0635 0.0666
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0451 0.0635 0.0666
Loa Loa (eye worm) hypothetical protein 0.0213 0.0164 0.0172
Loa Loa (eye worm) hypothetical protein 0.0238 0.0214 0.0225
Brugia malayi hypothetical protein 0.0238 0.0214 0.0225
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0183 0.0105 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0451 0.0635 0.0666
Schistosoma mansoni nuclear receptor 0.0213 0.0164 0.2582
Echinococcus multilocularis ecdysone induced protein 78C 0.0451 0.0635 1
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0213 0.0164 0.2582
Echinococcus granulosus ecdysone induced protein 78C 0.0451 0.0635 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0451 0.0635 0.0666
Brugia malayi hypothetical protein 0.0213 0.0164 0.0172
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0451 0.0635 0.0666
Schistosoma mansoni coup transcription factor 0.0451 0.0635 1
Loa Loa (eye worm) hypothetical protein 0.0451 0.0635 0.0666
Brugia malayi Nuclear hormone receptor-like 1 0.0238 0.0214 0.0225
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0451 0.0635 1
Schistosoma mansoni nuclear hormone receptor 0.0451 0.0635 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0451 0.0635 0.0635
Brugia malayi photoreceptor-specific nuclear receptor 0.0451 0.0635 0.0666
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0451 0.0635 1
Brugia malayi conserved hypotetical protein 0.0213 0.0164 0.0172
Loa Loa (eye worm) DR-78 0.0213 0.0164 0.0172
Schistosoma mansoni thyroid hormone receptor 0.0451 0.0635 1
Schistosoma mansoni nuclear hormone receptor 0.0213 0.0164 0.2582
Loa Loa (eye worm) hypothetical protein 0.0238 0.0214 0.0225
Loa Loa (eye worm) hypothetical protein 0.0451 0.0635 0.0666
Brugia malayi Nuclear hormone receptor E75 0.0213 0.0164 0.0172
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0183 0.0105 0.5
Brugia malayi nuclear hormone receptor 0.4949 0.9529 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0451 0.0635 0.0666
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0451 0.0635 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0451 0.0635 1
Brugia malayi steroid hormone receptor 0.0451 0.0635 0.0666
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0238 0.0214 0.3377
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.0213 0.0164 0.0164
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0451 0.0635 1
Loa Loa (eye worm) nuclear hormone receptor 0.0213 0.0164 0.0172
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0451 0.0635 1
Loa Loa (eye worm) hypothetical protein 0.0213 0.0164 0.0172
Echinococcus granulosus Nuclear hormone receptor HR96 0.0213 0.0164 0.2582
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0451 0.0635 0.0666
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0183 0.0105 0.5
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0451 0.0635 0.0666
Schistosoma mansoni retinoic acid receptor RXR 0.0451 0.0635 1
Loa Loa (eye worm) hypothetical protein 0.0213 0.0164 0.0172
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0451 0.0635 1
Loa Loa (eye worm) hypothetical protein 0.0451 0.0635 0.0666
Brugia malayi orphan nuclear receptor NR2E1 0.0213 0.0164 0.0172
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0213 0.0164 0.2582
Onchocerca volvulus 0.0451 0.0635 0.0635
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0451 0.0635 1
Schistosoma mansoni nuclear hormone receptor 0.0213 0.0164 0.2582
Brugia malayi tailless protein 0.0213 0.0164 0.0172
Loa Loa (eye worm) nuclear receptor nhr-7B 0.4949 0.9529 1
Echinococcus granulosus nuclear receptor nhr 48 0.0213 0.0164 0.2582
Loa Loa (eye worm) hypothetical protein 0.0213 0.0164 0.0172
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0213 0.0164 0.2582
Loa Loa (eye worm) hypothetical protein 0.0213 0.0164 0.0172
Loa Loa (eye worm) hypothetical protein 0.0451 0.0635 0.0666
Loa Loa (eye worm) hypothetical protein 0.0213 0.0164 0.0172
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0451 0.0635 1
Schistosoma mansoni zinc finger protein 0.0213 0.0164 0.2582
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0451 0.0635 0.0666
Onchocerca volvulus 0.0213 0.0164 0.0164
Brugia malayi Steroid receptor seven-up type 2 0.0451 0.0635 0.0666
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0238 0.0214 0.3377
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0451 0.0635 0.0666
Schistosoma mansoni steroid hormone receptor ad4bp 0.0451 0.0635 1
Brugia malayi nuclear receptor NHR-88 0.0451 0.0635 0.0666
Loa Loa (eye worm) hypothetical protein 0.0213 0.0164 0.0172
Loa Loa (eye worm) hypothetical protein 0.0213 0.0164 0.0172
Loa Loa (eye worm) nuclear receptor NHR-67 0.0213 0.0164 0.0172
Brugia malayi hypothetical protein 0.0213 0.0164 0.0172
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0183 0.0105 0.5
Schistosoma mansoni nuclear receptor nhr-48 0.0213 0.0164 0.2582
Loa Loa (eye worm) hypothetical protein 0.0213 0.0164 0.0172
Brugia malayi nuclear receptor NHR-67 0.0213 0.0164 0.0172
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0213 0.0164 0.2582
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0183 0.0105 0.5
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0451 0.0635 1
Brugia malayi nuclear hormone receptor 0.0451 0.0635 0.0666
Loa Loa (eye worm) hypothetical protein 0.0238 0.0214 0.0225
Brugia malayi hypothetical protein 0.0238 0.0214 0.0225
Echinococcus granulosus thyroid hormone receptor alpha 0.0213 0.0164 0.2582
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0451 0.0635 0.0666
Loa Loa (eye worm) hypothetical protein 0.0238 0.0214 0.0225
Brugia malayi nuclear hormone receptor family member odr-7 0.0213 0.0164 0.0172
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0451 0.0635 1
Schistosoma mansoni thyroid hormone receptor 0.0451 0.0635 1
Echinococcus granulosus FTZ F1 alpha 0.0451 0.0635 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0451 0.0635 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0451 0.0635 0.0666
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0213 0.0164 0.0172
Loa Loa (eye worm) hypothetical protein 0.0451 0.0635 0.0666
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0451 0.0635 0.0666
Brugia malayi ecdysone receptor 0.0213 0.0164 0.0172
Loa Loa (eye worm) hypothetical protein 0.4736 0.9108 0.9559
Brugia malayi ecdysteroid receptor 0.0451 0.0635 0.0666
Loa Loa (eye worm) hypothetical protein 0.0213 0.0164 0.0172
Loa Loa (eye worm) hypothetical protein 0.0213 0.0164 0.0172
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0451 0.0635 0.0666
Schistosoma mansoni RAR-like nuclear receptor 0.0451 0.0635 1
Loa Loa (eye worm) hypothetical protein 0.0451 0.0635 0.0666
Onchocerca volvulus Bile acid receptor homolog 0.0451 0.0635 0.0635
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0451 0.0635 0.0666
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0451 0.0635 1
Brugia malayi nuclear receptor RXR 0.0238 0.0214 0.0225
Brugia malayi Nuclear hormone receptor-like 1 0.0451 0.0635 0.0666
Brugia malayi nuclear hormone receptor family member nhr-6 0.0213 0.0164 0.0172
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0451 0.0635 1
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.013 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0451 0.0635 0.0666
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0451 0.0635 1
Onchocerca volvulus 0.0213 0.0164 0.0164
Loa Loa (eye worm) hypothetical protein 0.0238 0.0214 0.0225
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0451 0.0635 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0451 0.0635 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0451 0.0635 1
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.013 0 0.5
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0213 0.0164 0.2582
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0213 0.0164 0.2582
Brugia malayi nuclear receptor NHR-88 0.0213 0.0164 0.0172

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 51 nM Inhibition of 20-HETE synthesis in human renal microsomes ChEMBL. 14698153
IC50 (ADMET) = 400 nM Inhibition of cytochrome P450 2D6 ChEMBL. 14698153
IC50 (ADMET) = 400 nM Inhibition of cytochrome P450 2D6 ChEMBL. 14698153
IC50 (ADMET) = 3400 nM Inhibition of cytochrome P450 1A2 ChEMBL. 14698153
IC50 (ADMET) = 3400 nM Inhibition of cytochrome P450 1A2 ChEMBL. 14698153
IC50 (ADMET) = 9700 nM Inhibition of cytochrome P450 2C19 ChEMBL. 14698153
IC50 (ADMET) = 9700 nM Inhibition of cytochrome P450 2C19 ChEMBL. 14698153
IC50 (ADMET) = 32800 nM Inhibition of cytochrome P450 2C9 ChEMBL. 14698153
IC50 (ADMET) = 32800 nM Inhibition of cytochrome P450 2C9 ChEMBL. 14698153
IC50 (ADMET) = 39000 nM Inhibition of cytochrome P450 3A4 ChEMBL. 14698153
IC50 (ADMET) = 39000 nM Inhibition of cytochrome P450 3A4 ChEMBL. 14698153
logD = -0.41 Distribution coefficient of compound was evaluated at pH 6.8 ChEMBL. 14698153

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.

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