Detailed information for compound 1521430

Basic information

Technical information
  • TDR Targets ID: 1521430
  • Name: 4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxo-N -(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanam ide
  • MW: 417.525 | Formula: C20H27N5O3S
  • H donors: 1 H acceptors: 4 LogP: 1.97 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccccc1N1CCN(CC1)C(=O)CCC(=O)Nc1nnc(s1)C(C)C
  • InChi: 1S/C20H27N5O3S/c1-14(2)19-22-23-20(29-19)21-17(26)8-9-18(27)25-12-10-24(11-13-25)15-6-4-5-7-16(15)28-3/h4-7,14H,8-13H2,1-3H3,(H,21,23,26)
  • InChiKey: AOVRYWXEMQXTMV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-(5-isopropyl-1,3,4-thiadiazol-2-yl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxo-butanamide
  • N-(5-isopropyl-1,3,4-thiadiazol-2-yl)-4-[4-(2-methoxyphenyl)-1-piperazinyl]-4-oxobutanamide
  • N-(5-isopropyl-1,3,4-thiadiazol-2-yl)-4-keto-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyramide
  • STOCK4S-44064
  • ZINC05175994

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
Schistosoma mansoni acetolactate synthase 0.0384 0.8386 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0116 0.1762 0.3134
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0224 0.4422 0.4118
Mycobacterium leprae Probable Acetolactate synthase IlvG (Acetohydroxy-acid synthase)(ALS) 0.045 1 1
Loa Loa (eye worm) glutaminase 2 0.0265 0.5451 0.9695
Trypanosoma brucei phosphonopyruvate decarboxylase-like protein, putative 0.0145 0.2489 0.5
Loa Loa (eye worm) thiamine pyrophosphate enzyme 0.0258 0.5264 0.9363
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0225 0.446 0.7932
Giardia lamblia Pyruvate-flavodoxin oxidoreductase 0.0065 0.0517 0.5
Plasmodium vivax acyl-CoA synthetase, putative 0.0257 0.5253 0.5
Mycobacterium ulcerans acetolactate synthase large subunit IlvB 0.0257 0.5253 0.4994
Loa Loa (eye worm) hypothetical protein 0.0151 0.2632 0.4681
Brugia malayi glutaminase DH11.1 0.0265 0.5451 0.5451
Loa Loa (eye worm) transcription factor SMAD2 0.0116 0.1762 0.3134
Schistosoma mansoni acetolactate synthase 0.0384 0.8386 1
Treponema pallidum pyruvate oxidoreductase 0.0065 0.0517 0.5
Mycobacterium ulcerans hypothetical protein 0.0145 0.2489 0.208
Plasmodium falciparum acyl-CoA synthetase 0.0257 0.5253 0.5
Mycobacterium ulcerans acetolactate synthase 1 catalytic subunit 0.045 1 1
Echinococcus multilocularis muscleblind protein 1 0.0151 0.2632 1
Brugia malayi follicle stimulating hormone receptor 0.0225 0.446 0.446
Mycobacterium ulcerans pyruvate or indole-3-pyruvate decarboxylase Pdc 0.0257 0.5253 0.4994
Loa Loa (eye worm) glutaminase 0.0265 0.5451 0.9695
Trichomonas vaginalis glutaminase, putative 0.0265 0.5451 1
Mycobacterium ulcerans putative oxalyl-CoA decarboxylase 0.045 1 1
Mycobacterium ulcerans hypothetical protein 0.045 1 1
Brugia malayi MH2 domain containing protein 0.0116 0.1762 0.1762
Echinococcus granulosus muscleblind protein 0.0151 0.2632 1
Trypanosoma cruzi phosphonopyruvate decarboxylase, putative 0.0145 0.2489 0.5
Trypanosoma cruzi phosphonopyruvate decarboxylase, putative 0.0145 0.2489 0.5
Echinococcus multilocularis muscleblind protein 0.0151 0.2632 1
Schistosoma mansoni glutaminase 0.0265 0.5451 0.65
Entamoeba histolytica pyruvate:ferredoxin oxidoreductase 0.0065 0.0517 0.5
Mycobacterium tuberculosis Acetolactate synthase (large subunit) IlvB1 (acetohydroxy-acid synthase) 0.0192 0.365 0.3304
Mycobacterium tuberculosis Probable acetolactate synthase IlvG (acetohydroxy-acid synthase)(ALS) 0.045 1 1
Mycobacterium ulcerans 2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate synthase 0.008 0.0875 0.0378
Mycobacterium ulcerans glutaminase 0.0265 0.5451 0.5203
Leishmania major putative pyruvate/indole-pyruvate carboxylase, putative 0.0257 0.5253 1
Loa Loa (eye worm) hypothetical protein 0.0151 0.2632 0.4681
Loa Loa (eye worm) ILVBL protein 0.0272 0.5622 1
Mycobacterium leprae PROBABLE ACETOLACTATE SYNTHASE (LARGE SUBUNIT) ILVB (ACETOHYDROXY-ACID SYNTHASE) 0.045 1 1
Mycobacterium tuberculosis Probable oxalyl-CoA decarboxylase OxcA 0.045 1 1
Brugia malayi Muscleblind-like protein 0.0151 0.2632 0.2632
Trypanosoma brucei phosphonopyruvate decarboxylase-like protein, putative 0.0145 0.2489 0.5
Mycobacterium ulcerans acetolactate synthase 0.0257 0.5253 0.4994

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 11.6891 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 29.081 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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