Detailed information for compound 803827

Basic information

Technical information
  • TDR Targets ID: 803827
  • Name: 1-(4-methyl-2-pyrrolidin-1-ylquinolin-6-yl)-3 -(3-propan-2-yloxypropyl)thiourea
  • MW: 386.554 | Formula: C21H30N4OS
  • H donors: 1 H acceptors: 1 LogP: 4.38 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(OCCCN=C(Nc1ccc2c(c1)c(C)cc(n2)N1CCCC1)S)C
  • InChi: 1S/C21H30N4OS/c1-15(2)26-12-6-9-22-21(27)23-17-7-8-19-18(14-17)16(3)13-20(24-19)25-10-4-5-11-25/h7-8,13-15H,4-6,9-12H2,1-3H3,(H2,22,23,27)
  • InChiKey: FNAJQFXYQQJMSC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3-(3-isopropoxypropyl)-1-(4-methyl-2-pyrrolidin-1-yl-6-quinolyl)thiourea
  • 3-(3-isopropoxypropyl)-1-(4-methyl-2-1-pyrrolidinyl-6-quinolyl)thiourea
  • 1-(4-methyl-2-pyrrolidin-1-yl-quinolin-6-yl)-3-(3-propan-2-yloxypropyl)thiourea
  • MLS000730710
  • N-(3-isopropoxypropyl)-N'-(4-methyl-2-pyrrolidin-1-ylquinolin-6-yl)thiourea
  • SMR000309085

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Schistosoma mansoni Thioredoxin glutathione reductase Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium vivax thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Neospora caninum MGC84926 protein, related Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium knowlesi glutathione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania infantum trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Brugia malayi glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania donovani trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Candida albicans similar to S. cerevisiae GLR1 (YPL091W) glutathione oxidoreductase Get druggable targets OG5_126785 All targets in OG5_126785
Echinococcus granulosus thioredoxin glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma brucei trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium berghei thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium knowlesi thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Brugia malayi Thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium yoelii thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Echinococcus multilocularis thioredoxin glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania mexicana trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Cryptosporidium parvum thioredoxin reductase 1 Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma cruzi trypanothione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Loa Loa (eye worm) thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma brucei gambiense trypanothione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Babesia bovis thiodoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium berghei glutathione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Neospora caninum Glutathione reductase, related Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma congolense trypanothione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium vivax glutathione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania braziliensis trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium yoelii glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania major trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium falciparum thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Theileria parva thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium falciparum glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Schistosoma japonicum ko:K00384 thioredoxin reductase (NADPH) [EC1.8.1.9], putative Get druggable targets OG5_126785 All targets in OG5_126785
Cryptosporidium hominis thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr Get druggable targets OG5_126785 All targets in OG5_126785
Toxoplasma gondii thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Candida albicans similar to S. cerevisiae GLR1 (YPL091W) glutathione oxidoreductase Get druggable targets OG5_126785 All targets in OG5_126785
Loa Loa (eye worm) glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Neospora caninum Dihydrolipoyl dehydrogenase (EC 1.8.1.4), related Thioredoxin glutathione reductase   598 aa 512 aa 28.3 %
Onchocerca volvulus Thioredoxin glutathione reductase   598 aa 533 aa 50.8 %
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Plasmodium yoelii dihydrolipoamide dehydrogenase Thioredoxin glutathione reductase   598 aa 537 aa 24.2 %
Neospora caninum hypothetical protein Thioredoxin glutathione reductase   598 aa 485 aa 30.5 %
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative Thioredoxin glutathione reductase   598 aa 521 aa 21.5 %
Plasmodium knowlesi dihydrolipoyl dehydrogenase, apicoplast, putative Thioredoxin glutathione reductase   598 aa 518 aa 22.0 %
Plasmodium berghei dihydrolipoyl dehydrogenase, apicoplast, putative Thioredoxin glutathione reductase   598 aa 538 aa 25.3 %
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast Thioredoxin glutathione reductase   598 aa 513 aa 25.0 %
Neospora caninum glutathione reductase, putative Thioredoxin glutathione reductase   598 aa 532 aa 34.6 %
Toxoplasma gondii NADPH-glutathione reductase Thioredoxin glutathione reductase   598 aa 555 aa 33.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0036 0.0311 0.0287
Plasmodium falciparum dihydrolipoyl dehydrogenase, mitochondrial 0.0036 0.0311 0.0287
Brugia malayi TAZ zinc finger family protein 0.0095 0.2279 0.2279
Mycobacterium tuberculosis Probable oxidoreductase 0.0261 0.7714 1
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0211 0.6069 0.5
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0036 0.0311 0.0287
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0058 0.1056 0.1056
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0211 0.6069 0.5943
Trypanosoma brucei trypanothione reductase 0.0103 0.2521 0.4015
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0261 0.7714 1
Loa Loa (eye worm) hypothetical protein 0.0286 0.8534 0.8513
Plasmodium falciparum lysophospholipase, putative 0.0211 0.6069 1
Leishmania major trypanothione reductase 0.0103 0.2521 0.4015
Loa Loa (eye worm) glutaminase 2 0.033 1 1
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0234 0.6853 0.8837
Giardia lamblia NADH oxidase lateral transfer candidate 0.0036 0.0311 0.5
Echinococcus granulosus geminin 0.0205 0.5872 0.6762
Plasmodium falciparum lysophospholipase, putative 0.0211 0.6069 1
Plasmodium falciparum esterase, putative 0.0211 0.6069 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0211 0.6069 0.5943
Mycobacterium ulcerans hypothetical protein 0.0211 0.6069 0.5943
Echinococcus granulosus CREB binding protein 0.0095 0.2279 0.2393
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0098 0.2379 0.2515
Leishmania major monoglyceride lipase, putative 0.0211 0.6069 1
Schistosoma mansoni glutaminase 0.033 1 1
Schistosoma mansoni amidase 0.0098 0.2379 0.2135
Brugia malayi hypothetical protein 0.0286 0.8534 0.8534
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0036 0.0311 0.0287
Brugia malayi glutathione reductase 0.0103 0.2521 0.2521
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0036 0.0311 0.0287
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0211 0.6069 0.5943
Loa Loa (eye worm) glutaminase 0.033 1 1
Mycobacterium tuberculosis Probable reductase 0.0234 0.6853 0.8837
Brugia malayi hypothetical protein 0.003 0.0141 0.0141
Schistosoma mansoni hypothetical protein 0.0205 0.5872 0.5739
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.0036 0.0311 0.0287
Loa Loa (eye worm) hypothetical protein 0.0098 0.2379 0.227
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0036 0.0311 0.0287
Toxoplasma gondii thioredoxin reductase 0.0103 0.2521 1
Trichomonas vaginalis valacyclovir hydrolase, putative 0.0211 0.6069 0.5943
Echinococcus granulosus fatty acid amide hydrolase 1 0.0098 0.2379 0.2515
Plasmodium falciparum glutathione reductase 0.0036 0.0311 0.0287
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0234 0.6853 0.4766
Trypanosoma brucei monoglyceride lipase, putative 0.0211 0.6069 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0036 0.0311 0.0287
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0036 0.0311 0.5
Brugia malayi Thioredoxin reductase 0.0103 0.2521 0.2521
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0036 0.0311 0.0287
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0098 0.2379 0.2515
Trichomonas vaginalis glutaminase, putative 0.033 1 1
Schistosoma mansoni fatty-acid amide hydrolase 0.0098 0.2379 0.2135
Trypanosoma cruzi trypanothione reductase, putative 0.0103 0.2521 0.4015
Echinococcus multilocularis geminin 0.0205 0.5872 0.6762
Mycobacterium ulcerans lysophospholipase 0.0211 0.6069 0.5943
Schistosoma mansoni CREB-binding protein 1 (SmCBP1) 0.0095 0.2279 0.2031
Schistosoma mansoni CREB-binding protein 2 0.0095 0.2279 0.2031
Trichomonas vaginalis conserved hypothetical protein 0.0211 0.6069 0.5943
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0036 0.0311 0.0287
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0036 0.0311 0.0311
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0211 0.6069 0.5
Loa Loa (eye worm) CBP-B 0.0095 0.2279 0.2169
Treponema pallidum NADH oxidase 0.0036 0.0311 0.5
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0036 0.0311 0.0287
Trypanosoma cruzi monoglyceride lipase, putative 0.0211 0.6069 1
Leishmania major acetoin dehydrogenase e3 component-like protein 0.0036 0.0311 0.0287
Schistosoma mansoni survival motor neuron protein 0.0058 0.1056 0.0768
Schistosoma mansoni hypothetical protein 0.0205 0.5872 0.5739
Trichomonas vaginalis conserved hypothetical protein 0.0211 0.6069 0.5943
Trypanosoma cruzi trypanothione reductase, putative 0.0036 0.0311 0.0287
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0234 0.6853 0.8837
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.0036 0.0311 0.0287
Trypanosoma brucei monoglyceride lipase, putative 0.0211 0.6069 1
Schistosoma mansoni hypothetical protein 0.0058 0.1056 0.0768
Echinococcus granulosus survival motor neuron protein 1 0.0286 0.8534 1
Echinococcus granulosus thioredoxin glutathione reductase 0.0103 0.2541 0.2712
Echinococcus granulosus fatty acid amide hydrolase 1 0.0098 0.2379 0.2515
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative 0.0036 0.0311 0.0287
Plasmodium falciparum lysophospholipase, putative 0.0211 0.6069 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0234 0.6853 0.8837
Echinococcus multilocularis CREB binding protein 0.0095 0.2279 0.2393
Echinococcus granulosus CREB binding protein 0.0095 0.2279 0.2393
Mycobacterium ulcerans glutaminase 0.033 1 1
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast 0.0036 0.0311 0.0287
Loa Loa (eye worm) glutathione reductase 0.0103 0.2521 0.2414
Plasmodium vivax thioredoxin reductase, putative 0.0103 0.2521 0.4015
Echinococcus multilocularis thioredoxin glutathione reductase 0.0103 0.2541 0.2712
Brugia malayi amidase 0.0098 0.2379 0.2379
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0103 0.2521 0.2985
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0211 0.6069 0.5943
Mycobacterium tuberculosis Probable dehydrogenase 0.0234 0.6853 0.8837
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein 0.0036 0.0311 0.0287
Mycobacterium tuberculosis Possible lysophospholipase 0.0211 0.6069 0.7778
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0234 0.6853 0.8837
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0036 0.0311 0.5
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0036 0.0311 0.0287
Plasmodium falciparum thioredoxin reductase 0.0103 0.2521 0.4015
Loa Loa (eye worm) thioredoxin reductase 0.0103 0.2521 0.2414
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0211 0.6069 0.5943
Echinococcus multilocularis survival motor neuron protein 1 0.0286 0.8534 1
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative 0.0036 0.0311 0.0287
Plasmodium falciparum thioredoxin reductase 0.0036 0.0311 0.0287
Toxoplasma gondii NADPH-glutathione reductase 0.0036 0.0311 0.0716
Onchocerca volvulus 0.0058 0.1056 0.5
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0036 0.0311 0.0287
Plasmodium vivax PST-A protein 0.0211 0.6069 1
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II 0.0036 0.0311 0.0716
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0036 0.0311 0.0287
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0261 0.7714 1
Plasmodium vivax glutathione reductase, putative 0.0103 0.2521 0.4015
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0036 0.0311 0.5
Plasmodium falciparum glutathione reductase 0.0103 0.2521 0.4015
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0261 0.7714 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) 69.513 uM PubChem BioAssay. Fluorescence Intensity-based biochemical primary high throughput dose response assay to identify activators of kallikrein-7 (K7) zymogen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 2.6169 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) 3.2643 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 8.2753 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 11.2202 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] ChEMBL. No reference
Potency (functional) 25.1189 uM PubChem BioAssay. Inhibitors of Secretory Acid Sphingomyelinase (S-ASM): qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 44.6684 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (functional) 70.7946 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] 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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