Detailed information for compound 1575550

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 542.556 | Formula: C26H29F3N8O2
  • H donors: 1 H acceptors: 4 LogP: 2.02 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: Fc1ccc(cc1)n1cnn(c1=O)CCCN1CCN(CC1)CC(c1ccc(cc1F)F)(Cn1cncn1)O
  • InChi: 1S/C26H29F3N8O2/c27-20-2-5-22(6-3-20)36-19-32-37(25(36)38)9-1-8-33-10-12-34(13-11-33)15-26(39,16-35-18-30-17-31-35)23-7-4-21(28)14-24(23)29/h2-7,14,17-19,39H,1,8-13,15-16H2
  • InChiKey: ZTGFLSKDWJGZNP-UHFFFAOYSA-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
Mycobacterium ulcerans esterase/lipase LipP 0.0038 0.0742 1
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0059 0.138 1
Echinococcus multilocularis uncharacterized sodium dependent transporter 0.0059 0.138 0.1284
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0017 0.0111 0.0001
Trypanosoma cruzi trypanothione reductase, putative 0.005 0.1121 1
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0017 0.0138 0.0273
Mycobacterium ulcerans beta-lactamase 0.0038 0.0742 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0052 0.1174 0.1076
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.0969 0.0969
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0059 0.138 0.1284
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0017 0.0138 0.0273
Echinococcus multilocularis beta LACTamase domain containing family member 0.0038 0.0742 0.0639
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0969 0.0869
Loa Loa (eye worm) hypothetical protein 0.0348 1 1
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0128 0.3429 0.4961
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0969 0.0869
Brugia malayi Latrophilin receptor protein 2 0.0017 0.011 0.011
Plasmodium falciparum thioredoxin reductase 0.0017 0.0138 0.0217
Echinococcus multilocularis sodium:chloride dependent neurotransmitter 0.0059 0.138 0.1284
Toxoplasma gondii hypothetical protein 0.0059 0.138 1
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0059 0.138 0.1284
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0017 0.0138 0.0273
Loa Loa (eye worm) hypothetical protein 0.0038 0.0742 0.0639
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0969 0.0869
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0038 0.0742 1
Echinococcus granulosus sodium and chloride dependent glycine 0.0059 0.138 0.1284
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0052 0.1174 0.1174
Echinococcus multilocularis sodium and chloride dependent glycine 0.0059 0.138 0.1284
Plasmodium falciparum dihydrolipoyl dehydrogenase, mitochondrial 0.0017 0.0138 0.0217
Schistosoma mansoni sodium/chloride dependent transporter 0.0059 0.138 0.1284
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0038 0.0742 0.0639
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0115 0.3047 0.8576
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0017 0.0138 0.0273
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0017 0.0138 0.0138
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0017 0.0138 0.0029
Leishmania major hypothetical protein, conserved 0.0038 0.0742 0.6248
Trichomonas vaginalis esterase, putative 0.0038 0.0742 1
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0059 0.138 0.1284
Toxoplasma gondii ABC1 family protein 0.0038 0.0742 0.4972
Echinococcus granulosus kinesin family 1 0.02 0.5588 0.5539
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0059 0.138 0.138
Toxoplasma gondii kinesin motor domain-containing protein 0.0026 0.0393 0.2224
Mycobacterium tuberculosis Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot 0.0017 0.0138 0.0041
Echinococcus multilocularis thioredoxin glutathione reductase 0.005 0.1121 0.1022
Onchocerca volvulus 0.0059 0.138 0.0689
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0969 0.0869
Toxoplasma gondii NADPH-glutathione reductase 0.0017 0.0138 0.0217
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0038 0.0742 0.0742
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0038 0.0742 0.0639
Mycobacterium tuberculosis Probable lipase LipD 0.0038 0.0742 0.0943
Plasmodium falciparum transporter, putative 0.0059 0.138 1
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0017 0.0138 0.0273
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0017 0.0111 0.0001
Mycobacterium tuberculosis Probable hydrolase 0.0038 0.0742 0.0943
Brugia malayi beta-lactamase family protein 0.0038 0.0742 0.0742
Toxoplasma gondii hypothetical protein 0.0059 0.138 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0017 0.0138 0.0273
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein 0.0017 0.0138 0.0273
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0017 0.011 0.011
Mycobacterium ulcerans hypothetical protein 0.0038 0.0742 1
Echinococcus multilocularis sodium and chloride dependent glycine 0.0059 0.138 0.1284
Loa Loa (eye worm) beta-lactamase 0.0038 0.0742 0.0639
Brugia malayi glutathione reductase 0.005 0.1121 0.1121
Plasmodium vivax thioredoxin reductase, putative 0.005 0.1121 0.7958
Echinococcus multilocularis kinesin family 1 0.02 0.5588 0.5539
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0115 0.3047 0.4388
Mycobacterium tuberculosis Conserved protein 0.0038 0.0742 0.0943
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0059 0.138 1
Loa Loa (eye worm) hypothetical protein 0.0059 0.138 0.1284
Toxoplasma gondii thioredoxin reductase 0.005 0.1121 0.7958
Leishmania major trypanothione reductase 0.005 0.1121 1
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0348 1 1
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0017 0.0138 0.0273
Loa Loa (eye worm) hypothetical protein 0.0052 0.1174 0.1076
Brugia malayi Isocitrate dehydrogenase 0.0017 0.0111 0.0111
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.005 0.1121 0.151
Trichomonas vaginalis penicillin-binding protein, putative 0.0038 0.0742 1
Schistosoma mansoni sodium-dependent amino acid transporter 0.0059 0.138 0.1284
Loa Loa (eye worm) glutathione reductase 0.005 0.1121 0.1022
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0017 0.0138 0.0273
Trichomonas vaginalis penicillin-binding protein, putative 0.0038 0.0742 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0241 0.6801 1
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.0017 0.0138 0.0273
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative 0.0017 0.0138 0.0217
Loa Loa (eye worm) hypothetical protein 0.0038 0.0742 0.0639
Loa Loa (eye worm) kinesin-like protein KLP2 0.0026 0.0393 0.0286
Brugia malayi beta-lactamase family protein 0.0038 0.0742 0.0742
Treponema pallidum sodium- and chloride- dependent transporter 0.0348 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0969 0.0869
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0017 0.0138 0.5
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast 0.0017 0.0138 0.0217
Trichomonas vaginalis D-aminoacylase, putative 0.0038 0.0742 1
Brugia malayi beta-lactamase 0.0038 0.0742 0.0742
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0017 0.0111 0.0001
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0115 0.3047 0.4388
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0059 0.138 0.1284
Plasmodium vivax hypothetical protein, conserved 0.0059 0.138 1
Brugia malayi Thioredoxin reductase 0.005 0.1121 0.1121
Mycobacterium tuberculosis Conserved protein 0.0038 0.0742 0.0943
Brugia malayi hypothetical protein 0.0059 0.138 0.138
Mycobacterium tuberculosis Conserved protein 0.0038 0.0742 0.0943
Loa Loa (eye worm) hypothetical protein 0.0038 0.0742 0.0639
Brugia malayi latrophilin 2 splice variant baaae 0.0036 0.0682 0.0682
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0059 0.138 0.1284
Brugia malayi Sodium:neurotransmitter symporter family protein 1, putative 0.0059 0.138 0.138
Echinococcus granulosus beta LACTamase domain containing family member 0.0038 0.0742 0.0639
Trypanosoma brucei trypanothione reductase 0.005 0.1121 1
Entamoeba histolytica kinesin, putative 0.0026 0.0393 0.5
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0128 0.3429 1
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0128 0.3429 0.4961
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0017 0.0111 0.0001
Echinococcus granulosus serotonin transporter 0.0348 1 1
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0115 0.3047 0.4388
Plasmodium vivax hypothetical protein, conserved 0.0038 0.0742 0.4972
Brugia malayi isocitrate dehydrogenase 0.0017 0.0111 0.0111
Plasmodium falciparum glutathione reductase 0.0017 0.0138 0.0217
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0017 0.0111 0.0001
Plasmodium vivax glutathione reductase, putative 0.005 0.1121 0.7958
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0017 0.0138 0.0029
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0115 0.3047 0.4388
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0059 0.138 0.1284
Plasmodium vivax kinesin-5 0.0026 0.0393 0.2224
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0017 0.0138 0.0273
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0017 0.0138 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0038 0.0742 0.6248
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0017 0.0138 0.0273
Loa Loa (eye worm) hypothetical protein 0.0038 0.0742 0.0639
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0017 0.0138 0.0029
Loa Loa (eye worm) hypothetical protein 0.0036 0.0682 0.0578
Mycobacterium tuberculosis Probable esterase LipL 0.0038 0.0742 0.0943
Onchocerca volvulus 0.0348 1 1
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0059 0.138 0.1284
Trypanosoma cruzi trypanothione reductase, putative 0.0017 0.0138 0.0273
Loa Loa (eye worm) norepinephrine transporter 0.0348 1 1
Loa Loa (eye worm) hypothetical protein 0.0348 1 1
Schistosoma mansoni hypothetical protein 0.0174 0.4812 0.4755
Echinococcus multilocularis isocitrate dehydrogenase 0.0017 0.0111 0.0001
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0969 0.0869
Loa Loa (eye worm) serotonin transporter b 0.0348 1 1
Mycobacterium tuberculosis Probable lipase LipE 0.0038 0.0742 0.0943
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0038 0.0742 0.0639
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0969 0.0869
Chlamydia trachomatis Ssodium-dependent amino acid transporter 0.0059 0.138 1
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative 0.0017 0.0138 0.0217
Plasmodium falciparum glutathione reductase 0.005 0.1121 0.7958
Echinococcus granulosus sodium and chloride dependent glycine 0.0059 0.138 0.1284
Loa Loa (eye worm) solute carrier family 6 member 4 0.0348 1 1
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0059 0.138 1
Schistosoma mansoni sodium/chloride dependent transporter 0.0059 0.138 0.1284
Schistosoma mansoni sodium/chloride dependent transporter 0.0348 1 1
Mycobacterium tuberculosis Probable dehydrogenase 0.0115 0.3047 0.4388
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0059 0.138 0.1284
Echinococcus granulosus thioredoxin glutathione reductase 0.005 0.1121 0.1022
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0017 0.0138 0.0273
Loa Loa (eye worm) hypothetical protein 0.0059 0.138 0.1284
Plasmodium falciparum thioredoxin reductase 0.005 0.1121 0.7958
Onchocerca volvulus 0.0059 0.138 0.0689
Plasmodium falciparum kinesin-5 0.0026 0.0393 0.2224
Brugia malayi Calcitonin receptor-like protein seb-1 0.0052 0.1174 0.1174
Trichomonas vaginalis D-aminoacylase, putative 0.0038 0.0742 1
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.0017 0.0138 0.0273
Mycobacterium tuberculosis Probable reductase 0.0115 0.3047 0.4388
Trichomonas vaginalis D-aminoacylase, putative 0.0038 0.0742 1
Echinococcus multilocularis sodium dependent neurotransmitter transporter 0.0059 0.138 0.1284
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II 0.0017 0.0138 0.0217
Loa Loa (eye worm) isocitrate dehydrogenase 0.0017 0.0111 0.0001
Loa Loa (eye worm) thioredoxin reductase 0.005 0.1121 0.1022
Echinococcus granulosus sodium dependent neurotransmitter transporter 0.0059 0.138 0.1284
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0017 0.0111 0.0001
Trypanosoma cruzi hypothetical protein, conserved 0.0038 0.0742 0.6248
Loa Loa (eye worm) hypothetical protein 0.0038 0.0742 0.0639
Giardia lamblia Kinesin-5 0.0026 0.0393 1
Echinococcus granulosus sodium:chloride dependent neurotransmitter 0.0059 0.138 0.1284
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0059 0.138 0.1284
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0059 0.138 0.1284
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0038 0.0742 0.0943
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.0969 0.0869
Leishmania major acetoin dehydrogenase e3 component-like protein 0.0017 0.0138 0.0273
Mycobacterium ulcerans lipase LipD 0.0038 0.0742 1
Schistosoma mansoni kinesin eg-5 0.0026 0.0393 0.0286
Loa Loa (eye worm) hypothetical protein 0.0348 1 1
Loa Loa (eye worm) hypothetical protein 0.0038 0.0742 0.0639
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0038 0.0742 0.0943
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0059 0.138 0.138
Loa Loa (eye worm) hypothetical protein 0.0059 0.138 0.1284
Loa Loa (eye worm) hypothetical protein 0.0059 0.138 0.1284
Loa Loa (eye worm) hypothetical protein 0.0059 0.138 0.1284
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0038 0.0742 0.0943
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0017 0.0138 0.0273
Plasmodium vivax amine transporter, putative 0.0059 0.138 1
Schistosoma mansoni hypothetical protein 0.0036 0.0682 0.0578
Mycobacterium tuberculosis Probable oxidoreductase 0.0128 0.3429 0.4961
Loa Loa (eye worm) hypothetical protein 0.0059 0.138 0.1284
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0059 0.138 0.1284
Brugia malayi MH2 domain containing protein 0.0125 0.3346 0.3346
Onchocerca volvulus 0.0059 0.138 0.0689
Trypanosoma cruzi hypothetical protein, conserved 0.0038 0.0742 0.6248
Loa Loa (eye worm) MH2 domain-containing protein 0.0125 0.3346 0.3272
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0059 0.138 0.1284
Loa Loa (eye worm) transcription factor SMAD2 0.0125 0.3346 0.3272
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0059 0.138 0.138
Loa Loa (eye worm) hypothetical protein 0.0059 0.138 0.1284
Brugia malayi Kinesin motor domain containing protein 0.0026 0.0393 0.0393
Echinococcus multilocularis serotonin transporter 0.0348 1 1
Plasmodium falciparum amino acid transporter, putative 0.0059 0.138 1

Activities

Activity type Activity value Assay description Source Reference
MIC80 (functional) = 0.25 ug ml-1 Antifungal activity against Candida albicans Y0109 after 24 hrs by serial dilution method ChEMBL. 21983332
MIC80 (functional) > 64 ug ml-1 Antifungal activity against Cryptococcus neoformans 32609 after 72 hrs by serial dilution method ChEMBL. 21983332

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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