Detailed information for compound 1037106

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 532.977 | Formula: C24H29ClN6O6
  • H donors: 3 H acceptors: 6 LogP: 0.85 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: CN1C(=O)C[C@H](NC1=O)C(=O)N[C@@H](C(=O)N1CCC[C@@H]1C(=O)OCc1ccccc1)Cc1nc[nH]c1.Cl
  • InChi: 1S/C24H28N6O6.ClH/c1-29-20(31)11-17(28-24(29)35)21(32)27-18(10-16-12-25-14-26-16)22(33)30-9-5-8-19(30)23(34)36-13-15-6-3-2-4-7-15;/h2-4,6-7,12,14,17-19H,5,8-11,13H2,1H3,(H,25,26)(H,27,32)(H,28,35);1H/t17-,18+,19+;/m0./s1
  • InChiKey: DDYFWKVHIUNSPH-JQPLGUQCSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Brugia malayi hypothetical protein 0.0336 0.0265 0.0265
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0048 0.0015 0.0015
Trichomonas vaginalis alpha-glucosidase, putative 0.0038 0.0007 0.0005
Loa Loa (eye worm) hypothetical protein 0.0038 0.0006 0.0006
Echinococcus granulosus dihydrofolate reductase 1.1553 1 1
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0038 0.0007 0.0005
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0057 0.0023 0.0023
Brugia malayi Intermediate filament tail domain containing protein 0.0057 0.0023 0.0023
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.0015 0.0009
Schistosoma mansoni lamin 0.0057 0.0023 0.0018
Echinococcus granulosus intermediate filament protein 0.0057 0.0023 0.0016
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.5302 0.4575 1
Mycobacterium ulcerans thymidylate synthase 0.0707 0.0587 0.0581
Trichomonas vaginalis alpha-glucosidase, putative 0.0038 0.0007 0.0005
Schistosoma mansoni intermediate filament proteins 0.0057 0.0023 0.0018
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0038 0.0007 0.5
Schistosoma mansoni alpha-glucosidase 0.0147 0.0101 0.0096
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0015 0.0011
Echinococcus granulosus lamin 0.0057 0.0023 0.0016
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0171 0.0122 0.0122
Brugia malayi latrophilin 2 splice variant baaae 0.0036 0.0005 0.0005
Leishmania major dihydrofolate reductase-thymidylate synthase 0.5302 0.4575 1
Mycobacterium ulcerans dihydrofolate reductase DfrA 1.1553 1 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0038 0.0007 0.0005
Brugia malayi beta-lactamase family protein 0.0038 0.0006 0.0006
Schistosoma mansoni alpha glucosidase 0.0038 0.0007 0.0002
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.0015 0.0009
Echinococcus multilocularis thymidylate synthase 0.0707 0.0587 0.0581
Brugia malayi Dihydrofolate reductase 1.1553 1 1
Loa Loa (eye worm) thymidylate synthase 0.0707 0.0587 0.0587
Trichomonas vaginalis sucrase-isomaltase, putative 0.0038 0.0007 0.0005
Brugia malayi beta-lactamase family protein 0.0038 0.0006 0.0006
Echinococcus multilocularis lysosomal alpha glucosidase 0.0171 0.0122 0.0115
Brugia malayi beta-lactamase 0.0038 0.0006 0.0006
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0038 0.0006 0.0006
Onchocerca volvulus 0.0099 0.0059 0.0911
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0048 0.0015 0.0015
Brugia malayi Calcitonin receptor-like protein seb-1 0.0052 0.0019 0.0019
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.0015 0.0009
Brugia malayi intermediate filament protein 0.0057 0.0023 0.0023
Schistosoma mansoni alpha-glucosidase 0.0147 0.0101 0.0096
Loa Loa (eye worm) hypothetical protein 0.0038 0.0006 0.0006
Loa Loa (eye worm) hypothetical protein 0.0038 0.0006 0.0006
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.5302 0.4575 1
Brugia malayi Glycosyl hydrolases family 31 protein 0.0171 0.0122 0.0122
Echinococcus multilocularis lamin dm0 0.0057 0.0023 0.0016
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0707 0.0587 0.0582
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0038 0.0006 0.0002
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0038 0.0006 0.0006
Echinococcus granulosus lamin dm0 0.0057 0.0023 0.0016
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.5302 0.4575 1
Loa Loa (eye worm) hypothetical protein 0.0056 0.0022 0.0022
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0038 0.0007 0.0005
Trichomonas vaginalis maltase-glucoamylase, putative 0.0038 0.0007 0.0005
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0707 0.0587 0.0581
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0052 0.0019 0.0019
Echinococcus granulosus lysosomal alpha glucosidase 0.0171 0.0122 0.0115
Trichomonas vaginalis conserved hypothetical protein 0.0336 0.0265 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0241 0.0183 0.0176
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0707 0.0587 0.0581
Loa Loa (eye worm) hypothetical protein 0.0057 0.0023 0.0023
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.5302 0.4575 0.5
Trichomonas vaginalis alpha-glucosidase, putative 0.0038 0.0007 0.0005
Echinococcus granulosus thymidylate synthase 0.0707 0.0587 0.0581
Schistosoma mansoni lamin 0.0057 0.0023 0.0018
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 1.1553 1 1
Onchocerca volvulus 0.0057 0.0023 0.0283
Loa Loa (eye worm) hypothetical protein 0.0038 0.0006 0.0006
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0015 0.0011
Brugia malayi Glycosyl hydrolases family 31 protein 0.0038 0.0007 0.0007
Loa Loa (eye worm) dihydrofolate reductase 1.1553 1 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0336 0.0265 0.0567
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0038 0.0007 0.0007
Echinococcus multilocularis lysosomal alpha glucosidase 0.0171 0.0122 0.0115
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0015 0.0011
Brugia malayi thymidylate synthase 0.0707 0.0587 0.0587
Mycobacterium tuberculosis Hypothetical protein 0.0336 0.0265 0.0259
Schistosoma mansoni dihydrofolate reductase 1.1553 1 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0005 0.0005
Echinococcus multilocularis dihydrofolate reductase 1.1553 1 1
Chlamydia trachomatis dihydrofolate reductase 1.1553 1 0.5
Trichomonas vaginalis alpha-glucosidase, putative 0.0038 0.0007 0.0005
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0052 0.0019 0.0019
Loa Loa (eye worm) hypothetical protein 0.0038 0.0006 0.0006
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.0015 0.0009
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0038 0.0007 0.5
Loa Loa (eye worm) beta-lactamase 0.0038 0.0006 0.0006
Echinococcus multilocularis musashi 0.0057 0.0023 0.0016
Loa Loa (eye worm) intermediate filament protein 0.0057 0.0023 0.0023
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.5302 0.4575 1
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 1.1553 1 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0038 0.0006 0.0002
Loa Loa (eye worm) hypothetical protein 0.0038 0.0006 0.0006
Onchocerca volvulus 0.0707 0.0587 1
Onchocerca volvulus 0.0057 0.0023 0.0283
Echinococcus multilocularis lamin 0.0057 0.0023 0.0016
Loa Loa (eye worm) hypothetical protein 0.0052 0.0019 0.0019

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) Effect on pentobarbitol anesthesia (antagonist activity) in mice by intravenous (iv) administration relative to TRHC; Not active ChEMBL. 2115588
Activity (functional) Effect on reserpine-induced hypothermia (antagonist activity) in mice by intraperitoneal (ip) administration relative to TRH ChEMBL. 2115588
Mortality (ADMET) = 3 Toxicity and mortality indicates the number of dead animals / number of animals used at dose of 500 mg/kg by administering intravenously (iv) in 3 mice. ChEMBL. 2115588

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

No literature references available for this target.

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