Detailed information for compound 1663626

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 473.838 | Formula: C17H18BrClN4OS2
  • H donors: 2 H acceptors: 1 LogP: 4.35 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC(=N)SCc1ccccc1C(=O)c1cc(Cl)ccc1CSC(=N)N.Br
  • InChi: 1S/C17H17ClN4OS2.BrH/c18-12-6-5-11(9-25-17(21)22)14(7-12)15(23)13-4-2-1-3-10(13)8-24-16(19)20;/h1-7H,8-9H2,(H3,19,20)(H3,21,22);1H
  • InChiKey: QWUDSALJGLRXOY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens solute carrier family 11 (proton-coupled divalent metal ion transporter), member 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Onchocerca volvulus Protein Malvolio homolog Get druggable targets OG5_127097 All targets in OG5_127097
Schistosoma mansoni divalent metal transporter DMT1B Get druggable targets OG5_127097 All targets in OG5_127097
Candida albicans probable NRAMP divalent cation transporter similar to S. cerevisiae SMF3 (YLR034C) vacuolar metal transporter Get druggable targets OG5_127097 All targets in OG5_127097
Toxoplasma gondii divalent metal transporter, putative Get druggable targets OG5_127097 All targets in OG5_127097
Mycobacterium leprae DIVALENT CATION-TRANSPORT INTEGRAL MEMBRANE PROTEIN MNTH (BRAMP) (MRAMP) Get druggable targets OG5_127097 All targets in OG5_127097
Schistosoma mansoni divalent metal transporter DMT1B Get druggable targets OG5_127097 All targets in OG5_127097
Mycobacterium tuberculosis Divalent cation-transport integral membrane protein MntH (BRAMP) (MRAMP) Get druggable targets OG5_127097 All targets in OG5_127097
Echinococcus granulosus divalent metal transporter DMT1B Get druggable targets OG5_127097 All targets in OG5_127097
Brugia malayi NRAMP-like transporter K11G12.4 Get druggable targets OG5_127097 All targets in OG5_127097
Plasmodium knowlesi transporter, putative Get druggable targets OG5_127097 All targets in OG5_127097
Candida albicans one of two probable NRAMP divalent cation transporter genes similar to S. cerevisiae SMF1 (YOL122C) cell surface manganese trans Get druggable targets OG5_127097 All targets in OG5_127097
Plasmodium falciparum transporter, putative Get druggable targets OG5_127097 All targets in OG5_127097
Candida albicans one of two probable NRAMP divalent cation transporter genes similar to S. cerevisiae SMF1 (YOL122C) cell surface manganese trans Get druggable targets OG5_127097 All targets in OG5_127097
Candida albicans one of two probable NRAMP divalent cation transporter genes similar to S. cerevisiae SMF1 (YOL122C) cell surface manganese trans Get druggable targets OG5_127097 All targets in OG5_127097
Plasmodium vivax metal transporter, putative Get druggable targets OG5_127097 All targets in OG5_127097
Plasmodium berghei transporter, putative Get druggable targets OG5_127097 All targets in OG5_127097
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127097 All targets in OG5_127097
Mycobacterium ulcerans manganese transport protein MntH Get druggable targets OG5_127097 All targets in OG5_127097
Plasmodium yoelii putative metal ion transporter Get druggable targets OG5_127097 All targets in OG5_127097
Schistosoma japonicum ko:K03322 metal ion transporter, Nramp family, putative Get druggable targets OG5_127097 All targets in OG5_127097
Candida albicans probable NRAMP divalent cation transporter similar to S. cerevisiae SMF3 (YLR034C) vacuolar metal transporter Get druggable targets OG5_127097 All targets in OG5_127097
Echinococcus multilocularis divalent metal transporter DMT1B Get druggable targets OG5_127097 All targets in OG5_127097
Neospora caninum hypothetical protein Get druggable targets OG5_127097 All targets in OG5_127097
Candida albicans one of two probable NRAMP divalent cation transporter genes similar to S. cerevisiae SMF1 (YOL122C) cell surface manganese trans Get druggable targets OG5_127097 All targets in OG5_127097
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127097 All targets in OG5_127097
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
Echinococcus multilocularis protein dispatched 1 0.0047 0.0402 0.0402
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.01 0.0969 0.0969
Echinococcus granulosus tumor protein p63 0.033 0.3435 0.3435
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0023 0.0145 0.2464
Brugia malayi CHE-14 protein 0.0041 0.0339 0.0339
Loa Loa (eye worm) hypothetical protein 0.012 0.118 0.118
Echinococcus multilocularis protein patched 0.0041 0.0339 0.0339
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0041 0.0339 0.0339
Echinococcus granulosus mitogen activated protein kinase 3 0.0943 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0943 1 1
Echinococcus granulosus expressed conserved protein 0.009 0.0865 0.0865
Echinococcus granulosus Niemann Pick C1 protein 0.0096 0.0928 0.0928
Loa Loa (eye worm) hypothetical protein 0.0051 0.0439 0.0439
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.01 0.0969 0.0969
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0943 1 1
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0028 0.0198 0.0198
Plasmodium vivax acyl-CoA synthetase, putative 0.0017 0.0082 0.1399
Brugia malayi NRAMP-like transporter K11G12.4 0.0065 0.0589 0.0589
Loa Loa (eye worm) hypothetical protein 0.0065 0.0589 0.0589
Wolbachia endosymbiont of Brugia malayi NAD-dependent DNA ligase, Lig 0.001 0 0.5
Trichomonas vaginalis set domain proteins, putative 0.0231 0.2377 0.2377
Mycobacterium ulcerans divalent cation-transport integral membrane protein 0.0025 0.0161 0.2738
Toxoplasma gondii divalent metal transporter, putative 0.0065 0.0589 0.0589
Trichomonas vaginalis alpha-galactosidase/alpha-N-acetylgalactosaminidase, putative 0.0067 0.0612 0.0612
Brugia malayi Pre-SET motif family protein 0.0029 0.0209 0.0209
Loa Loa (eye worm) hypothetical protein 0.0017 0.0082 0.0082
Brugia malayi Niemann-Pick C1 protein precursor 0.0096 0.0928 0.0928
Schistosoma mansoni hypothetical protein 0.004 0.0323 0.0323
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0023 0.0145 0.2464
Toxoplasma gondii melibiase subfamily protein 0.01 0.0969 0.0969
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0023 0.0145 0.4469
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0145 0.2464
Echinococcus multilocularis Niemann Pick C1 protein 0.0137 0.137 0.137
Echinococcus granulosus Protein patched homolog 1 0.0041 0.0339 0.0339
Plasmodium vivax metal transporter, putative 0.0065 0.0589 1
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0029 0.0209 0.0209
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0943 1 1
Echinococcus multilocularis replication factor c subunit 1 0.001 0.0000002911 0.0000002911
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0023 0.0145 0.2886
Echinococcus multilocularis expressed conserved protein 0.009 0.0865 0.0865
Entamoeba histolytica Activator 1 140 kDa subunit, putative 0.001 0.0000002911 0.0000031374
Mycobacterium leprae DIVALENT CATION-TRANSPORT INTEGRAL MEMBRANE PROTEIN MNTH (BRAMP) (MRAMP) 0.004 0.0325 1
Giardia lamblia Kinase, CMGC MAPK 0.0943 1 1
Schistosoma mansoni chromosome transmission fidelity factor 0.001 0.0000002911 0.0000002911
Echinococcus multilocularis Alpha N acetylgalactosaminidase 0.01 0.0969 0.0969
Entamoeba histolytica acyl-coA synthetase, putative 0.0023 0.0145 0.1565
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0096 0.0928 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0209 0.0209
Onchocerca volvulus 0.0023 0.0145 0.0611
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0098 0.0944 0.0944
Echinococcus granulosus replication factor c subunit 1 0.001 0.0000002911 0.0000002911
Plasmodium vivax SET domain protein, putative 0.0029 0.0209 0.3555
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0145 0.0145
Loa Loa (eye worm) hypothetical protein 0.0017 0.0082 0.0082
Brugia malayi hypothetical protein 0.012 0.118 0.118
Trichomonas vaginalis chromosome transmission fidelity factor, putative 0.001 0.0000002911 0.0000002911
Trichomonas vaginalis CMGC family protein kinase 0.0943 1 1
Entamoeba histolytica acyl-CoA synthetase, putative 0.0023 0.0145 0.1565
Trichomonas vaginalis CMGC family protein kinase 0.0943 1 1
Mycobacterium leprae possible membrane transport protein 0.0025 0.0161 0.4966
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0067 0.0612 0.0612
Echinococcus granulosus sterol regulatory element binding protein 0.0041 0.0339 0.0339
Trichomonas vaginalis replication factor C large subunit, putative 0.001 0.0000002911 0.0000002911
Mycobacterium tuberculosis Divalent cation-transport integral membrane protein MntH (BRAMP) (MRAMP) 0.004 0.0325 1
Brugia malayi Pre-SET motif family protein 0.0203 0.2076 0.2076
Schistosoma mansoni divalent metal transporter DMT1B 0.0065 0.0589 0.0589
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0145 0.2464
Onchocerca volvulus 0.0048 0.0415 0.1745
Entamoeba histolytica acyl-CoA synthetase, putative 0.0023 0.0145 0.1565
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0203 0.2076 0.2076
Onchocerca volvulus Huntingtin homolog 0.012 0.118 0.4963
Brugia malayi Melibiase family protein 0.0067 0.0612 0.0612
Echinococcus multilocularis mitogen activated protein kinase 0.0943 1 1
Loa Loa (eye worm) hypothetical protein 0.0029 0.0209 0.0209
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.01 0.0969 0.0969
Plasmodium falciparum acyl-CoA synthetase 0.0017 0.0082 0.1399
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0023 0.0145 0.4469
Echinococcus multilocularis sterol regulatory element binding protein 0.0041 0.0339 0.0339
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0023 0.0145 0.2464
Loa Loa (eye worm) hypothetical protein 0.0041 0.0339 0.0339
Loa Loa (eye worm) hypothetical protein 0.0017 0.0082 0.0082
Schistosoma mansoni patched 1 0.0041 0.0339 0.0339
Mycobacterium ulcerans manganese transport protein MntH 0.0065 0.0589 1
Trypanosoma brucei protein kinase, putative 0.0943 1 1
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0943 1 1
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0943 1 1
Loa Loa (eye worm) hypothetical protein 0.0048 0.0415 0.0415
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0029 0.0209 0.0209
Schistosoma mansoni cellular tumor antigen P53 0.0048 0.0415 0.0415
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0145 0.0145
Onchocerca volvulus Huntingtin homolog 0.012 0.118 0.4963
Loa Loa (eye worm) hypothetical protein 0.0017 0.0082 0.0082
Schistosoma mansoni divalent metal transporter DMT1B 0.0065 0.0589 0.0589
Echinococcus multilocularis Niemann Pick C1 protein 0.0096 0.0928 0.0928
Schistosoma mansoni serine/threonine protein kinase 0.0943 1 1
Schistosoma mansoni hypothetical protein 0.004 0.0323 0.0323
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0067 0.0612 0.0612
Loa Loa (eye worm) hypothetical protein 0.0096 0.0928 0.0928
Loa Loa (eye worm) hypothetical protein 0.0023 0.0145 0.0145
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0145 0.2464
Trichomonas vaginalis CMGC family protein kinase 0.0943 1 1
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0145 0.0145
Loa Loa (eye worm) hypothetical protein 0.012 0.118 0.118
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0029 0.0209 0.0209
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0014 0.0049 0.0049
Trichomonas vaginalis conserved hypothetical protein 0.0041 0.0339 0.0339
Echinococcus granulosus Alpha N acetylgalactosaminidase 0.01 0.0969 0.0969
Loa Loa (eye worm) hypothetical protein 0.0065 0.0589 0.0589
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0017 0.0082 0.1399
Toxoplasma gondii Alpha-galactosidase 0.0014 0.0049 0.0049
Loa Loa (eye worm) hypothetical protein 0.0023 0.0145 0.0145
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0943 1 1
Loa Loa (eye worm) hypothetical protein 0.0067 0.0612 0.0612
Echinococcus granulosus histone lysine methyltransferase setb 0.0029 0.0209 0.0209
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0029 0.0209 0.0209
Loa Loa (eye worm) hypothetical protein 0.0023 0.0145 0.0145
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0943 1 1
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0017 0.0082 1
Echinococcus multilocularis divalent metal transporter DMT1B 0.0065 0.0589 0.0589
Toxoplasma gondii ATPase, AAA family protein 0.001 0.0000002911 0.0000002911
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0023 0.0145 0.2886
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0943 1 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0209 0.0209
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.01 0.0969 0.0969
Echinococcus granulosus mitogen activated protein kinase 0.0943 1 1
Echinococcus multilocularis mitogen activated protein kinase 3 0.0943 1 1
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0017 0.0082 0.0401
Plasmodium falciparum transporter, putative 0.0065 0.0589 1
Schistosoma mansoni hypothetical protein 0.004 0.0323 0.0323
Echinococcus multilocularis Glycoside hydrolase, family 27 0.01 0.0969 0.0969
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0943 1 1
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0023 0.0145 0.2464
Echinococcus granulosus Niemann Pick C1 protein 0.0137 0.137 0.137
Onchocerca volvulus 0.0231 0.2377 1
Onchocerca volvulus Protein Malvolio homolog 0.0065 0.0589 0.2479
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0792 0.8388 0.8388
Loa Loa (eye worm) hypothetical protein 0.0017 0.0082 0.0082
Treponema pallidum DNA ligase (lig) 0.001 0 0.5
Mycobacterium ulcerans divalent cation-transport integral membrane protein 0.0025 0.0161 0.2738
Onchocerca volvulus 0.0029 0.0209 0.0881
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0943 1 1
Echinococcus granulosus divalent metal transporter DMT1B 0.0065 0.0589 0.0589
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0209 0.0209
Mycobacterium ulcerans hypothetical protein 0.0023 0.0145 0.2464
Trichomonas vaginalis chromosome transmission fidelity factor, putative 0.001 0.0000002911 0.0000002911
Schistosoma mansoni hypothetical protein 0.004 0.0323 0.0323
Echinococcus multilocularis tumor protein p63 0.033 0.3435 0.3435

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 10 uM Inhibition of NRAMP1 expressed in CHO cells ChEMBL. 22749870

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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