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

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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