Detailed information for compound 111961

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 414.541 | Formula: C23H34N4O3
  • H donors: 3 H acceptors: 5 LogP: 3.28 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC[C@@H]([C@@H]([C@H](C[C@H](C(=O)NC)CC(C)C)O)NC(=O)c1cnc2c(n1)cccc2)C
  • InChi: 1S/C23H34N4O3/c1-6-15(4)21(20(28)12-16(11-14(2)3)22(29)24-5)27-23(30)19-13-25-17-9-7-8-10-18(17)26-19/h7-10,13-16,20-21,28H,6,11-12H2,1-5H3,(H,24,29)(H,27,30)/t15-,16+,20-,21-/m0/s1
  • InChiKey: BFQFGBZTVCMUJM-GQSCTRQFSA-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
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase Curated by TDR Targets References
Homo sapiens chemokine (C-C motif) receptor 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania donovani dihydrofolate reductase-thymidylate synthase 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
Candida albicans Thymidylate synthase capable of functional substitution for S. cerevisiae CDC21 (YOR074C) 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
Brugia malayi thymidylate synthase 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
Echinococcus granulosus 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
Leishmania infantum dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Schistosoma mansoni bifunctional 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
Schistosoma japonicum ko:K00560 thymidylate synthase [EC2.1.1.45], 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
Mycobacterium ulcerans 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
Echinococcus multilocularis 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
Toxoplasma gondii bifunctional dihydrofolate reductase-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
Plasmodium yoelii thymidylate synthase, putative 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
Neospora caninum Bifunctional dihydrofolate reductase-thymidylate synthase, related 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
Leishmania major 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
Onchocerca volvulus 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 braziliensis dihydrofolate reductase-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
Leishmania mexicana dihydrofolate reductase-thymidylate synthase 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
Plasmodium knowlesi bifunctional dihydrofolate reductase-thymidylate synthase, putative 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
Brugia malayi hypothetical protein chemokine (C-C motif) receptor 1 355 aa 289 aa 21.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0033 0.0284 0.0284
Loa Loa (eye worm) hypothetical protein 0.0035 0.0341 0.0086
Onchocerca volvulus 0.0247 0.6741 1
Echinococcus multilocularis geminin 0.0355 1 1
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.0341 0.0086
Schistosoma mansoni hypothetical protein 0.0035 0.0341 0.0341
Loa Loa (eye worm) hypothetical protein 0.0051 0.0829 0.0832
Schistosoma mansoni dihydrofolate reductase 0.0053 0.088 0.088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.0761 0.0761
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.013 0.3197 1
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0183 0.4792 1
Chlamydia trachomatis dihydrofolate reductase 0.0053 0.088 0.5
Loa Loa (eye worm) thymidylate synthase 0.013 0.3197 0.4447
Loa Loa (eye worm) hypothetical protein 0.0053 0.0879 0.0908
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0075 0.156 0.156
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0049 0.0761 0.0727
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0049 0.0761 0.0727
Trypanosoma brucei PAB1-binding protein , putative 0.0053 0.0879 0.132
Entamoeba histolytica hypothetical protein 0.0075 0.156 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0075 0.156 0.156
Echinococcus granulosus thymidylate synthase 0.013 0.3197 0.3197
Loa Loa (eye worm) MH2 domain-containing protein 0.025 0.6834 1
Brugia malayi hypothetical protein 0.0062 0.1146 0.1316
Loa Loa (eye worm) dihydrofolate reductase 0.0053 0.088 0.091
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0183 0.4792 1
Trichomonas vaginalis conserved hypothetical protein 0.0062 0.1146 0.5
Brugia malayi hypothetical protein 0.0075 0.156 0.1948
Brugia malayi thymidylate synthase 0.013 0.3197 0.4447
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0183 0.4792 1
Plasmodium vivax ataxin-2 like protein, putative 0.0053 0.0879 0.132
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0761 0.0761
Brugia malayi Dihydrofolate reductase 0.0053 0.088 0.091
Leishmania major hypothetical protein, conserved 0.0053 0.0879 0.132
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0053 0.088 0.2047
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0033 0.0284 0.0284
Loa Loa (eye worm) transcription factor SMAD2 0.025 0.6834 1
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0183 0.4792 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0051 0.0829 0.0832
Schistosoma mansoni hypothetical protein 0.0355 1 1
Entamoeba histolytica hypothetical protein 0.0075 0.156 0.5
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0183 0.4792 1
Mycobacterium ulcerans thymidylate synthase 0.013 0.3197 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0033 0.0284 0.0284
Brugia malayi Pax transcription factor protein 2 0.0247 0.6741 0.9857
Entamoeba histolytica hypothetical protein 0.0075 0.156 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0051 0.0829 0.0832
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.013 0.3197 1
Brugia malayi dihydrofolate reductase family protein 0.0053 0.088 0.091
Brugia malayi Calcitonin receptor-like protein seb-1 0.0051 0.0829 0.0832
Trypanosoma cruzi PAB1-binding protein , putative 0.0053 0.0879 0.132
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.013 0.3197 0.3197
Schistosoma mansoni hypothetical protein 0.0355 1 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0062 0.1146 0.1912
Echinococcus multilocularis isocitrate dehydrogenase 0.0033 0.0284 0.0284
Toxoplasma gondii LsmAD domain-containing protein 0.0053 0.0879 0.132
Plasmodium falciparum ataxin-2 like protein, putative 0.0053 0.0879 0.132
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.0761 0.0761
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0033 0.0284 0.0284
Echinococcus multilocularis thymidylate synthase 0.013 0.3197 0.3197
Entamoeba histolytica hypothetical protein 0.0075 0.156 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.0053 0.0879 0.132
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0761 0.0761
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0033 0.0284 0.0284
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.0761 0.0761
Echinococcus multilocularis dihydrofolate reductase 0.0053 0.088 0.088
Schistosoma mansoni transcription factor LCR-F1 0.0075 0.156 0.156
Loa Loa (eye worm) pax transcription factor protein 2 0.0247 0.6741 0.9857
Mycobacterium tuberculosis Hypothetical protein 0.0062 0.1146 0.2959
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0183 0.4792 1
Brugia malayi MH2 domain containing protein 0.025 0.6834 1
Echinococcus granulosus dihydrofolate reductase 0.0053 0.088 0.088
Brugia malayi hypothetical protein 0.0053 0.0879 0.0908
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0761 0.0761
Schistosoma mansoni hypothetical protein 0.0075 0.156 0.156
Trypanosoma cruzi PAB1-binding protein , putative 0.0053 0.0879 0.132
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.0761 0.0761
Brugia malayi hypothetical protein 0.0034 0.0314 0.0046
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0033 0.0284 0.0284

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) 0 uM Inhibition of CCL3 induced chemotaxis in THP-1 cells; Not active ChEMBL. 15081002
IC50 (binding) = 4.2 uM Inhibition of CCL3 binding to C-C chemokine receptor type 1 ChEMBL. 15081002
IC50 (binding) = 4.2 uM Inhibition of CCL3 binding to C-C chemokine receptor type 1 ChEMBL. 15081002

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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