Detailed information for compound 1045581

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 427.323 | Formula: C18H26IN3O
  • H donors: 1 H acceptors: 1 LogP: 3.56 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN(Cc1cc(ccc1O)/N=c/1\ccn(cc1C)C)CC.I
  • InChi: 1S/C18H25N3O.HI/c1-5-21(6-2)13-15-11-16(7-8-18(15)22)19-17-9-10-20(4)12-14(17)3;/h7-12,22H,5-6,13H2,1-4H3;1H/b19-17+;
  • InChiKey: ZUCTVDVFBMTPIE-ZJSKVYKZSA-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
Loa Loa (eye worm) hypothetical protein 0.0043 0.0329 0.0619
Schistosoma mansoni peptidase Clp (S14 family) 0.0087 0.0982 0.0982
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0087 0.0982 0.3399
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0087 0.0982 1
Echinococcus granulosus TGF beta signal transducer SmadC 0.0026 0.0075 0.0046
Loa Loa (eye worm) MH2 domain-containing protein 0.0026 0.0075 0.0141
Loa Loa (eye worm) Smad1 0.0026 0.0075 0.0141
Echinococcus multilocularis microtubule associated protein 2 0.0697 1 1
Loa Loa (eye worm) hypothetical protein 0.0087 0.0982 0.1849
Trichomonas vaginalis mercuric reductase, putative 0.0069 0.0708 0.5
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0069 0.0708 0.0682
Echinococcus multilocularis thioredoxin glutathione reductase 0.0198 0.2625 0.2604
Plasmodium falciparum glutathione reductase 0.0198 0.2625 1
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0087 0.0982 1
Brugia malayi MH2 domain containing protein 0.0026 0.0075 0.0021
Brugia malayi alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase 0.005 0.0438 0.0713
Loa Loa (eye worm) thioredoxin reductase 0.0198 0.2625 0.4939
Schistosoma mansoni Smad4 0.0026 0.0075 0.0075
Echinococcus multilocularis mothers against decapentaplegic 5 0.0026 0.0075 0.0046
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative 0.0069 0.0708 0.2298
Trypanosoma cruzi trypanothione reductase, putative 0.0198 0.2625 1
Echinococcus granulosus Smad4 0.0026 0.0075 0.0046
Mycobacterium tuberculosis Probable dehydrogenase 0.0452 0.6383 0.8867
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0087 0.0982 0.3399
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0069 0.0708 0.0708
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.006 0.0584 0.0557
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative 0.0069 0.0708 0.2298
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0087 0.0982 0.0957
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.006 0.0584 0.0557
Treponema pallidum NADH oxidase 0.0069 0.0708 0.676
Echinococcus multilocularis smad 0.0026 0.0075 0.0046
Schistosoma mansoni smad1 5 8 and 0.0026 0.0075 0.0075
Brugia malayi Smad1 0.0026 0.0075 0.0021
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein 0.005 0.0438 0.0713
Brugia malayi Probable ClpP-like protease 0.0087 0.0982 0.1749
Trypanosoma brucei trypanothione reductase 0.0198 0.2625 1
Toxoplasma gondii NADPH-glutathione reductase 0.0069 0.0708 0.2298
Schistosoma mansoni smad 0.0026 0.0075 0.0075
Loa Loa (eye worm) MH1 domain-containing protein 0.0026 0.0075 0.0141
Loa Loa (eye worm) hypothetical protein 0.0169 0.2186 0.4113
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0026 0.0075 0.0046
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0452 0.6383 0.8867
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0087 0.0982 1
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0503 0.713 1
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0087 0.0982 0.3399
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0023 0.0029 0.0029
Brugia malayi Thioredoxin reductase 0.0198 0.2625 0.4878
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0036 0.0229 0.0201
Loa Loa (eye worm) MH2 domain-containing protein 0.038 0.5314 1
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0452 0.6383 0.8867
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0026 0.0075 0.0075
Schistosoma mansoni bromodomain containing protein 0.0064 0.0637 0.0637
Brugia malayi MH2 domain containing protein 0.0026 0.0075 0.0021
Plasmodium falciparum thioredoxin reductase 0.0069 0.0708 0.2298
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0087 0.0982 0.0957
Trichomonas vaginalis glutathione reductase, putative 0.0069 0.0708 0.5
Echinococcus granulosus peptidase Clp S14 family 0.0057 0.0538 0.0511
Plasmodium falciparum dihydrolipoyl dehydrogenase, mitochondrial 0.0069 0.0708 0.2298
Mycobacterium tuberculosis Probable oxidoreductase 0.0503 0.713 1
Mycobacterium tuberculosis Probable reductase 0.0452 0.6383 0.8867
Mycobacterium tuberculosis Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot 0.0069 0.0708 0.0259
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0503 0.713 1
Loa Loa (eye worm) glutathione reductase 0.0198 0.2625 0.4939
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0087 0.0982 1
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0087 0.0982 0.3399
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0452 0.6383 0.8867
Onchocerca volvulus 0.0169 0.2186 0.5
Plasmodium vivax thioredoxin reductase, putative 0.0198 0.2625 1
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0198 0.2625 0.3167
Loa Loa (eye worm) hypothetical protein 0.0039 0.0265 0.0499
Brugia malayi Bromodomain containing protein 0.0039 0.0264 0.0381
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II 0.0069 0.0708 0.2298
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0036 0.0229 0.0201
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast 0.0069 0.0708 0.2298
Loa Loa (eye worm) hypothetical protein 0.0071 0.0748 0.1408
Leishmania major trypanothione reductase 0.0198 0.2625 1
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0087 0.0982 1
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0087 0.0982 0.121
Schistosoma mansoni smad1 5 8 and 0.0026 0.0075 0.0075
Echinococcus granulosus mothers against decapentaplegic 5 0.0026 0.0075 0.0046
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0069 0.0708 0.1227
Loa Loa (eye worm) transcription factor SMAD2 0.038 0.5314 1
Schistosoma mansoni smad1 5 8 and 0.0026 0.0075 0.0075
Toxoplasma gondii thioredoxin reductase 0.0198 0.2625 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.03 0.0565
Brugia malayi hypothetical protein 0.0169 0.2186 0.4041
Echinococcus granulosus smad 0.0026 0.0075 0.0046
Plasmodium falciparum glutathione reductase 0.0069 0.0708 0.2298
Brugia malayi glutathione reductase 0.0198 0.2625 0.4878
Echinococcus granulosus thioredoxin glutathione reductase 0.0198 0.2625 0.2604
Plasmodium falciparum thioredoxin reductase 0.0198 0.2625 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0452 0.6383 0.8867
Plasmodium vivax glutathione reductase, putative 0.0198 0.2625 1
Brugia malayi MH1 domain containing protein 0.0026 0.0075 0.0021
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0452 0.6383 0.8932
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0057 0.0538 0.0574
Brugia malayi MH2 domain containing protein 0.038 0.5314 1
Schistosoma mansoni microtubule-associated protein tau 0.0697 1 1
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0069 0.0708 0.0682
Brugia malayi Bromodomain containing protein 0.0076 0.0812 0.1425
Giardia lamblia NADH oxidase lateral transfer candidate 0.0069 0.0708 0.5
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0503 0.713 1
Echinococcus multilocularis Smad4 0.0026 0.0075 0.0046
Brugia malayi MH1 domain containing protein 0.0026 0.0075 0.0021
Echinococcus multilocularis peptidase Clp (S14 family) 0.0057 0.0538 0.0511
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0087 0.0982 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 10 uM Antimalarial activity after 48 hrs against atovaquone-resistant Plasmodium falciparum FCR3 by [3H]hypoxanthine uptake ChEMBL. 19467600
IC50 (functional) = 33 uM Antimalarial activity after 48 hrs against chloroquine-resistant Plasmodium falciparum W2 by [3H]hypoxanthine uptake ChEMBL. 19467600

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 19467600

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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