Detailed information for compound 597565

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 444.418 | Formula: C20H27Cl2N3O2S
  • H donors: 2 H acceptors: 2 LogP: 4.15 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC1CCN(CC1)CCc1ccc(cc1)NS(=O)(=O)c1cccc(c1C)Cl.Cl
  • InChi: 1S/C20H26ClN3O2S.ClH/c1-15-19(21)3-2-4-20(15)27(25,26)23-18-7-5-16(6-8-18)9-12-24-13-10-17(22)11-14-24;/h2-8,17,23H,9-14,22H2,1H3;1H
  • InChiKey: KXLHXCZVVISADR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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 DIX domain containing protein 0.0021 0.1015 0.1015
Loa Loa (eye worm) hypothetical protein 0.0023 0.1284 0.1284
Loa Loa (eye worm) DIX domain-containing protein 0.0021 0.1015 0.1015
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0023 0.1284 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.1284 0.5
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.1284 0.5
Schistosoma mansoni dishevelled 0.0095 0.8825 0.8825
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0023 0.1284 0.5
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.1284 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.1284 1
Brugia malayi AMP-binding enzyme family protein 0.0023 0.1284 0.1284
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0023 0.1284 1
Loa Loa (eye worm) hypothetical protein 0.0017 0.0662 0.0662
Brugia malayi AMP-binding enzyme family protein 0.0023 0.1284 0.1284
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0017 0.0662 0.5
Entamoeba histolytica acyl-coA synthetase, putative 0.0023 0.1284 0.5
Toxoplasma gondii hypothetical protein 0.0011 0 0.5
Entamoeba histolytica acyl-CoA synthetase, putative 0.0023 0.1284 0.5
Entamoeba histolytica acyl-CoA synthetase, putative 0.0023 0.1284 0.5
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.1284 0.5
Loa Loa (eye worm) hypothetical protein 0.0017 0.0662 0.0662
Echinococcus granulosus segment polarity protein dishevelled 0.0106 1 1
Loa Loa (eye worm) hypothetical protein 0.0017 0.0662 0.0662
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0023 0.1284 1
Plasmodium falciparum acyl-CoA synthetase 0.0017 0.0662 1
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0023 0.1284 0.5
Echinococcus multilocularis segment polarity protein dishevelled 0.0106 1 1
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0017 0.0662 0.139
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0023 0.1284 1
Loa Loa (eye worm) hypothetical protein 0.0017 0.0662 0.0662
Loa Loa (eye worm) hypothetical protein 0.0023 0.1284 0.1284
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0023 0.1284 1
Plasmodium vivax acyl-CoA synthetase, putative 0.0017 0.0662 1
Schistosoma mansoni dishevelled 0.0106 1 1
Loa Loa (eye worm) hypothetical protein 0.0017 0.0662 0.0662
Brugia malayi AMP-binding enzyme family protein 0.0023 0.1284 0.1284
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0023 0.1284 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.1284 0.1284
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.1284 1
Mycobacterium ulcerans hypothetical protein 0.0023 0.1284 1
Loa Loa (eye worm) hypothetical protein 0.0106 1 1
Echinococcus granulosus segment polarity protein dishevelled 0.0106 1 1
Onchocerca volvulus Segment polarity protein dishevelled homolog 0.0061 0.5211 1
Echinococcus multilocularis segment polarity protein dishevelled 0.0106 1 1

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = -2.63 % 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) = -2.13 % 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) = -0.88 % 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) = 0 % GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 LDH activity, using an LDH reporter assay. Test compounds present at 2uM ChEMBL. 20485427
Inhibition (functional) = 4 % 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) = 23 % GSK_TCMDC: Percent inhibition of human HepG2 cell line. Test compounds present at 10uM. ChEMBL. 20485427
Inhibition (functional) = 90 % 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) = 9.84 Inhibition Frequency Index (IFI) GSK. 20485427
Percent growth inhibition (functional) = 0 % Percent inhibition of P. falciparum lactate dehydrogenase activity (at 2 uM) GSK. 20485427
Percent growth inhibition (functional) = 4 % Percent inhibition of P. falciparum Dd2 growth (at 2 uM) GSK. 20485427
Percent growth inhibition (functional) = 23 % Percent inhibition of HepG2 growth (at 10 uM) GSK. 20485427
Percent growth inhibition (functional) = 90 % Percent inhibition of P. falciparum 3D7 growth (at 2 uM) GSK. 20485427
XC50 (functional) = 5.84 XC50 determination of P. falciparum 3D7 growth GSK. 20485427
XC50 (functional) = 1.45782 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.