Detailed information for compound 597688

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 778.054 | Formula: C36H37Cl3F6N4O2
  • H donors: 1 H acceptors: 2 LogP: 9.75 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C1NCN(C21CCN(CC2)CCC1CCN(C(C1)Cc1ccc(c(c1)Cl)Cl)C(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1ccccc1.Cl
  • InChi: 1S/C36H36Cl2F6N4O2.ClH/c37-30-7-6-24(18-31(30)38)17-29-16-23(9-13-47(29)32(49)25-19-26(35(39,40)41)21-27(20-25)36(42,43)44)8-12-46-14-10-34(11-15-46)33(50)45-22-48(34)28-4-2-1-3-5-28;/h1-7,18-21,23,29H,8-17,22H2,(H,45,50);1H
  • InChiKey: ZCJAHJZDCLQIFP-UHFFFAOYSA-N  

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 oxidoreductase, short chain dehydrogenase/reductase family protein 0.0007 0.0024 0.003
Brugia malayi acetyl-Coenzyme A synthetase 2 0.0007 0.0024 0.003
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0097 0.1159 1
Mycobacterium tuberculosis Possible fatty-acid-CoA ligase FadD10 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0007 0.0024 0.017
Echinococcus granulosus ATP dependent DNA helicase Q1 0.001 0.006 0.0043
Entamoeba histolytica acyl-CoA synthetase, putative 0.0023 0.0232 0.1998
Brugia malayi AMP-binding enzyme family protein 0.0007 0.0024 0.003
Schistosoma mansoni hypothetical protein 0.004 0.0443 0.0521
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0023 0.0232 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.0232 0.0533
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0099 0.1178 0.1386
Loa Loa (eye worm) acetyltransferase 0.0143 0.1736 0.4174
Echinococcus granulosus Protein patched homolog 1 0.0042 0.0462 0.0517
Echinococcus multilocularis protein dispatched 1 0.0048 0.0536 0.0513
Loa Loa (eye worm) hypothetical protein 0.0017 0.0157 0.0353
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0007 0.0024 0.003
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0232 1
Toxoplasma gondii patched family protein 0.0006 0.0011 0.003
Trichomonas vaginalis nicotinate phosphoribosyltransferase, putative 0.0062 0.0717 1
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0007 0.0024 0.017
Leishmania major ATP-dependent DEAD/H DNA helicase recQ, putative 0.0013 0.0096 0.1049
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0042 0.0466 0.1208
Mycobacterium tuberculosis P-hydroxybenzoyl-AMP ligase FadD22 0.0007 0.0024 0.017
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0007 0.0024 0.003
Echinococcus multilocularis microtubule associated protein 2 0.0681 0.8501 0.8497
Toxoplasma gondii cytochrome b 0.0312 0.3861 1
Brugia malayi cytochrome b 0.0312 0.3861 0.9317
Onchocerca volvulus 0.0007 0.0024 0.0559
Entamoeba histolytica acyl-CoA synthetase, putative 0.0023 0.0232 0.1998
Brugia malayi Niemann-Pick C1 protein precursor 0.0097 0.1159 0.2778
Mycobacterium ulcerans hypothetical protein 0.0023 0.0232 1
Echinococcus granulosus Niemann Pick C1 protein 0.0097 0.1159 0.1339
Mycobacterium tuberculosis Fatty-acid-CoA synthetase FadD17 (fatty-acid-CoA synthase) (fatty-acid-CoA ligase) 0.0007 0.0024 0.017
Schistosoma mansoni microtubule-associated protein tau 0.0681 0.8501 1
Plasmodium falciparum nicotinate phosphoribosyltransferase, putative 0.0062 0.0717 0.1834
Entamoeba histolytica long-chain-fatty-acid--CoA ligase, putative 0.0007 0.0024 0.0205
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0232 1
Entamoeba histolytica nicotinate phosphoribosyltransferase, putative 0.0062 0.0717 0.619
Onchocerca volvulus 0.0007 0.0024 0.0559
Schistosoma mansoni nicotinate phosphoribosyltransferase related pre-B cell enhancing factor 0.0062 0.0717 0.0844
Schistosoma mansoni nicotinate phosphoribosyltransferase 0.0062 0.0717 0.0844
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0023 0.0232 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.0232 0.0533
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0017 0.0157 0.6421
Echinococcus granulosus histone acetyltransferase KAT2B 0.0042 0.0466 0.0522
Brugia malayi Bloom's syndrome protein homolog 0.0024 0.0235 0.0542
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.0232 0.2996
Echinococcus multilocularis Niemann Pick C1 protein 0.0097 0.1159 0.1138
Plasmodium falciparum ATP-dependent DNA helicase Q1 0.001 0.006 0.0127
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0023 0.0232 0.3115
Trichomonas vaginalis DNA helicase recq1, putative 0.0024 0.0235 0.3049
Schistosoma mansoni cytochrome b 0.0312 0.3861 0.4542
Echinococcus multilocularis sterol regulatory element binding protein 0.0042 0.0462 0.0439
Schistosoma mansoni hypothetical protein 0.004 0.0443 0.0521
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0023 0.0232 1
Giardia lamblia Histone acetyltransferase GCN5 0.0039 0.0422 1
Trypanosoma cruzi ATP-dependent DEAD/H DNA helicase recQ, putative 0.0013 0.0096 0.1049
Plasmodium falciparum histone acetyltransferase GCN5 0.0039 0.0422 0.1067
Loa Loa (eye worm) pre-B cell enhancing factor 0.0334 0.4143 1
Onchocerca volvulus 0.0007 0.0024 0.0559
Plasmodium vivax cytochrome b 0.0312 0.3861 1
Mycobacterium tuberculosis Probable medium chain fatty-acid-CoA ligase FadD14 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0007 0.0024 0.017
Toxoplasma gondii hypothetical protein 0.0006 0.0011 0.003
Toxoplasma gondii Acetyl-coenzyme A synthetase 2, putative 0.0007 0.0024 0.0061
Mycobacterium tuberculosis Nicotinic acid phosphoribosyltransferase PncB1 0.0062 0.0717 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.0232 0.0533
Brugia malayi acetyltransferase, GNAT family protein 0.0143 0.1736 0.4174
Plasmodium vivax acetyl-CoA synthetase, putative 0.0007 0.0024 0.0032
Loa Loa (eye worm) hypothetical protein 0.0097 0.1159 0.2778
Echinococcus multilocularis bloom syndrome protein 0.0024 0.0235 0.0212
Plasmodium falciparum ADP-dependent DNA helicase RecQ 0.0021 0.0199 0.0487
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD8 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0007 0.0024 0.017
Brugia malayi AMP-binding enzyme family protein 0.0007 0.0024 0.003
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0017 0.0157 0.2061
Loa Loa (eye worm) RecQ helicase 0.0024 0.0235 0.0542
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0232 0.0533
Schistosoma mansoni acetyl-CoA synthetase 0.0007 0.0024 0.0028
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0017 0.0157 0.5
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.001 0.006 0.0118
Brugia malayi Pre-B cell enhancing factor precursor 0.0334 0.4143 1
Mycobacterium tuberculosis Peptide synthetase MbtE (peptide synthase) 0.0007 0.0024 0.017
Toxoplasma gondii patched family protein 0.0006 0.0011 0.003
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0042 0.0462 0.109
Toxoplasma gondii patched family protein 0.0006 0.0011 0.003
Echinococcus granulosus expressed conserved protein 0.0091 0.1085 0.1252
Echinococcus granulosus sterol regulatory element binding protein 0.0042 0.0462 0.0517
Schistosoma mansoni DNA helicase recq5 0.001 0.006 0.0071
Trypanosoma brucei nicotinate phosphoribosyltransferase, putative 0.0062 0.0717 1
Plasmodium falciparum cytochrome b 0.0312 0.3861 1
Entamoeba histolytica acetyltransferase, GNAT family 0.0039 0.0422 0.3642
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0232 0.0533
Schistosoma mansoni patched 1 0.0042 0.0462 0.0543
Echinococcus multilocularis ATP dependent DNA helicase Q1 0.001 0.006 0.0037
Echinococcus granulosus histone acetyltransferase KAT2B 0.0139 0.1685 0.196
Schistosoma mansoni cytochrome b 0.0312 0.3861 0.4542
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.001 0.006 0.0118
Toxoplasma gondii patched family protein 0.0006 0.0011 0.003
Mycobacterium tuberculosis Bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ArCP synthetase 0.0007 0.0024 0.017
Echinococcus granulosus bloom syndrome protein 0.0024 0.0235 0.025
Echinococcus multilocularis ATP dependent DNA helicase Q5 0.001 0.006 0.0037
Loa Loa (eye worm) hypothetical protein 0.0017 0.0157 0.0353
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0017 0.0145 0.1891
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0232 1
Loa Loa (eye worm) hypothetical protein 0.0017 0.0157 0.0353
Trichomonas vaginalis DNA helicase recq, putative 0.0024 0.0235 0.3049
Loa Loa (eye worm) oxidoreductase 0.0007 0.0024 0.003
Mycobacterium tuberculosis Peptide synthetase MbtF (peptide synthase) 0.0007 0.0024 0.017
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.0232 0.2996
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.001 0.006 0.0156
Toxoplasma gondii apocytochrome b, putative 0.0312 0.3861 1
Echinococcus granulosus ATP dependent DNA helicase Q5 0.001 0.006 0.0043
Wolbachia endosymbiont of Brugia malayi cytochrome b subunit of the bc complex 0.0312 0.3861 0.5
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0017 0.0145 0.1891
Leishmania major nicotinate phosphoribosyltransferase, putative 0.0062 0.0717 1
Echinococcus multilocularis protein patched 0.0042 0.0462 0.0439
Brugia malayi AMP-binding enzyme family protein 0.0007 0.0024 0.003
Schistosoma mansoni hypothetical protein 0.004 0.0443 0.0521
Echinococcus granulosus cytochrome B 0.0312 0.3861 0.4527
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0017 0.0145 0.1891
Echinococcus multilocularis expressed conserved protein 0.0091 0.1085 0.1064
Loa Loa (eye worm) hypothetical protein 0.0042 0.0462 0.109
Echinococcus granulosus nicotinamide phosphoribosyltransferase 0.0334 0.4143 0.486
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0143 0.1736 0.2042
Onchocerca volvulus 0.0023 0.0232 1
Brugia malayi AMP-binding enzyme family protein 0.0007 0.0024 0.003
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0016 0.0136 0.0353
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.001 0.006 0.0156
Plasmodium falciparum acetyl-CoA synthetase, putative 0.0007 0.0024 0.0032
Trichomonas vaginalis bromodomain-containing protein, putative 0.0042 0.0466 0.6379
Entamoeba histolytica recQ family helicase, putative 0.0013 0.0096 0.0832
Schistosoma mansoni DNA helicase recq1 0.001 0.006 0.0071
Plasmodium vivax acyl-CoA synthetase, putative 0.0017 0.0157 0.0379
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0042 0.0466 0.6379
Loa Loa (eye worm) hypothetical protein 0.0119 0.1437 0.345
Echinococcus granulosus Niemann Pick C1 protein 0.0139 0.1683 0.1958
Loa Loa (eye worm) hypothetical protein 0.0017 0.0157 0.0353
Mycobacterium tuberculosis Nicotinic acid phosphoribosyltransferase PncB2 0.0062 0.0717 1
Plasmodium falciparum acyl-CoA synthetase 0.0017 0.0157 0.0379
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0023 0.0232 1
Loa Loa (eye worm) hypothetical protein 0.0051 0.058 0.1375
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0023 0.0232 1
Loa Loa (eye worm) cytochrome b 0.0312 0.3861 0.9317
Mycobacterium tuberculosis Possible fatty-acid-CoA ligase FadD1 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0007 0.0024 0.017
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0143 0.1736 0.1716
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0023 0.0232 1
Trypanosoma cruzi nicotinate phosphoribosyltransferase, putative 0.0062 0.0717 1
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0232 0.0533
Trichomonas vaginalis conserved hypothetical protein 0.0042 0.0462 0.6312
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0023 0.0232 0.3115
Schistosoma mansoni blooms syndrome DNA helicase 0.0019 0.0173 0.0203
Plasmodium vivax ADP-dependent DNA helicase RecQ, putative 0.0016 0.0139 0.0331
Echinococcus multilocularis nicotinamide phosphoribosyltransferase 0.0334 0.4143 0.4129
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0042 0.0466 0.1182
Treponema pallidum nicotinate phosphoribosyltransferase 0.0062 0.0717 0.5
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.0232 0.2996
Schistosoma mansoni nicotinate phosphoribosyltransferase related pre-B cell enhancing factor 0.0334 0.4143 0.4874
Loa Loa (eye worm) hypothetical protein 0.0007 0.0024 0.003
Brugia malayi CHE-14 protein 0.0042 0.0462 0.109
Echinococcus granulosus microtubule associated protein 2 0.0681 0.8501 1
Mycobacterium tuberculosis Probable peptide synthetase Nrp (peptide synthase) 0.0007 0.0024 0.017
Entamoeba histolytica acyl-coA synthetase, putative 0.0023 0.0232 0.1998
Toxoplasma gondii propionate-CoA ligase 0.0007 0.0024 0.0061
Echinococcus multilocularis Niemann Pick C1 protein 0.0139 0.1683 0.1664
Loa Loa (eye worm) hypothetical protein 0.0007 0.0024 0.003
Onchocerca volvulus 0.0007 0.0024 0.0559
Loa Loa (eye worm) hypothetical protein 0.001 0.006 0.0118
Loa Loa (eye worm) hypothetical protein 0.0017 0.0157 0.0353
Schistosoma mansoni hypothetical protein 0.004 0.0443 0.0521
Trichomonas vaginalis DNA helicase recq, putative 0.0013 0.0096 0.1049
Trypanosoma brucei ATP-dependent DEAD/H DNA helicase recQ, putative 0.0013 0.0096 0.1049
Toxoplasma gondii AMP-binding enzyme domain-containing protein 0.0007 0.0024 0.0061
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0042 0.0466 0.1208
Loa Loa (eye worm) ATP-dependent DNA helicase 0.001 0.006 0.0118
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0017 0.0145 0.1891

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = 0 % GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 LDH activity, using an LDH reporter assay. Test compounds present at 2uM ChEMBL. 20485427
Inhibition (functional) = 6.06 % ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro ChEMBL. No reference
Inhibition (functional) = 6.32 % ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro ChEMBL. No reference
Inhibition (functional) = 10.69 % ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro ChEMBL. No reference
Inhibition (functional) = 19 % GSK_TCMDC: Percent inhibition of human HepG2 cell line. Test compounds present at 10uM. ChEMBL. 20485427
Inhibition (functional) = 77 % GSK_TCMDC: Inhibition of Plasmodium falciparum Dd2 in whole red blood cells, using parasite LDH activity as an index of growth. Test compounds present at 2uM ChEMBL. 20485427
Inhibition (functional) = 100 % GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 in whole red blood cells, using parasite LDH activity as an index of growth. Test compounds present at 2uM ChEMBL. 20485427
Inhibition frequency index (IFI) (functional) = 20 Inhibition Frequency Index (IFI) GSK. 20485427
Percent growth inhibition (functional) = -4 % Percent inhibition of P. falciparum lactate dehydrogenase activity (at 2 uM) GSK. 20485427
Percent growth inhibition (functional) = 19 % Percent inhibition of HepG2 growth (at 10 uM) GSK. 20485427
Percent growth inhibition (functional) = 77 % Percent inhibition of P. falciparum Dd2 growth (at 2 uM) GSK. 20485427
Percent growth inhibition (functional) = 100 % Percent inhibition of P. falciparum 3D7 growth (at 2 uM) GSK. 20485427
XC50 (functional) = 6.18 XC50 determination of P. falciparum 3D7 growth GSK. 20485427
XC50 (functional) = 0.65554 uM GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 in whole erythrocytes, using parasite LDH activity as an index of growth. ChEMBL. 20485427

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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