Detailed information for compound 1624575

Basic information

Technical information
  • TDR Targets ID: 1624575
  • Name: 3-[(4-butoxyphenyl)methylideneamino]-1-(2,3-d imethylphenyl)thiourea
  • MW: 355.497 | Formula: C20H25N3OS
  • H donors: 2 H acceptors: 0 LogP: 5.11 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCOc1ccc(cc1)/C=N/NC(=S)Nc1cccc(c1C)C
  • InChi: 1S/C20H25N3OS/c1-4-5-13-24-18-11-9-17(10-12-18)14-21-23-20(25)22-19-8-6-7-15(2)16(19)3/h6-12,14H,4-5,13H2,1-3H3,(H2,22,23,25)/b21-14+
  • InChiKey: QVOUJEDLYQIRMH-KGENOOAVSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-[(4-butoxyphenyl)methyleneamino]-1-(2,3-dimethylphenyl)thiourea
  • 3-[(4-butoxybenzylidene)amino]-1-(2,3-dimethylphenyl)thiourea
  • MLS000536530
  • SMR000151417
  • T0510-5888

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens survival of motor neuron 2, centromeric Starlite/ChEMBL No references
Homo sapiens isocitrate dehydrogenase 1 (NADP+), soluble Starlite/ChEMBL No references
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania mexicana isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Plasmodium yoelii isocitrate dehydrogenase, NADP-dependent Get druggable targets OG5_127057 All targets in OG5_127057
Brugia malayi isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Babesia bovis isocitrate dehydrogenase, NADP-dependent family protein Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Theileria parva isocitrate dehydrogenase (NADP+), putative Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans Mitochondrial NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Trypanosoma cruzi isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium knowlesi isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma mansoni NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Trypanosoma brucei gambiense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) Get druggable targets OG5_127057 All targets in OG5_127057
Neospora caninum hypothetical protein Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma congolense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Toxoplasma gondii isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Schistosoma japonicum ko:K00031 isocitrate dehydrogenase [EC1.1.1.42], putative Get druggable targets OG5_127057 All targets in OG5_127057
Brugia malayi Isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus granulosus NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania braziliensis isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Toxoplasma gondii isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus granulosus survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Leishmania infantum isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans N terminus of cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
Neospora caninum Isocitrate dehydrogenase-like protein, related Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Brugia malayi hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Plasmodium yoelii isocitrate dehydrogenase, NADP-dependent, putative Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium berghei isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Candida albicans Mitochondrial NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma congolense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
Loa Loa (eye worm) isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania donovani isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Trypanosoma brucei gambiense isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
Candida albicans C terminus of cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0036 0.0208 0.0208
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0208 0.0208
Echinococcus granulosus survival motor neuron protein 1 0.0286 0.3273 0.3273
Brugia malayi Sodium/calcium exchanger protein 0.0321 0.3708 1
Schistosoma mansoni survival motor neuron protein 0.0058 0.0481 0.0481
Schistosoma mansoni na/ca exchanger 0.002 0.0014 0.0014
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0444 0.0444
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0208 0.0208
Onchocerca volvulus 0.0286 0.3279 1
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0019 0 0.5
Echinococcus multilocularis sodium:potassium:calcium exchanger 6 0.002 0.0014 0.0014
Loa Loa (eye worm) hypothetical protein 0.0036 0.0208 0.0217
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0035 0.0192 0.0192
Schistosoma mansoni microtubule-associated protein tau 0.0833 1 1
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0036 0.0208 0.0208
Mycobacterium leprae Probable ionic transporter integral membrane protein ChaA 0.002 0.0014 0.5
Trichomonas vaginalis alpha-L-fucosidase, putative 0.0142 0.1504 0.4563
Trichomonas vaginalis set domain proteins, putative 0.0286 0.3279 1
Loa Loa (eye worm) hypothetical protein 0.0286 0.3273 0.3402
Loa Loa (eye worm) solute carrier family 8 0.0802 0.9621 1
Mycobacterium tuberculosis Probable ionic transporter integral membrane protein ChaA 0.002 0.0014 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0444 0.0444
Schistosoma mansoni hypothetical protein 0.002 0.0014 0.0014
Treponema pallidum hypothetical protein 0.002 0.0014 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0444 0.0444
Onchocerca volvulus 0.0058 0.0481 0.1429
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0019 0 0.5
Loa Loa (eye worm) hypothetical protein 0.002 0.0014 0.0015
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0444 0.0444
Trichomonas vaginalis alpha-L-fucosidase, putative 0.0142 0.1504 0.4563
Brugia malayi hypothetical protein 0.0286 0.3273 0.8826
Echinococcus multilocularis sodium:potassium:calcium exchanger 0.002 0.0014 0.0014
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0208 0.0208
Loa Loa (eye worm) Na/Ca eXchangers family member 0.002 0.0014 0.0015
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0019 0 0.5
Echinococcus granulosus sodium:potassium:calcium exchanger 0.002 0.0014 0.0014
Echinococcus granulosus sodium calcium exchanger 0.0802 0.9621 0.9621
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0.0208 1
Echinococcus granulosus sodium:potassium:calcium exchanger 6 0.002 0.0014 0.0014
Echinococcus multilocularis sodium calcium exchanger 0.0802 0.9621 0.9621
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0444 0.0444
Schistosoma mansoni hypothetical protein 0.0058 0.0481 0.0481
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0444 0.0462
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0036 0.0208 0.0208
Plasmodium falciparum cation/H+ antiporter 0.002 0.0014 1
Loa Loa (eye worm) hypothetical protein 0.0321 0.3708 0.3854
Echinococcus multilocularis microtubule associated protein 2 0.0833 1 1
Schistosoma mansoni potassium-dependent sodium-calcium exchanger 3 4 0.002 0.0014 0.0014
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.2852 0.2965
Schistosoma mansoni sodium/calcium exchanger 0.0802 0.9621 0.9621
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0019 0 0.5
Brugia malayi Na/Ca eXchangers family member (ncx-4) 0.002 0.0014 0.0039
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0019 0 0.5
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0208 0.0208
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0444 0.0444
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0444 0.1198
Plasmodium vivax cation/H+ antiporter, putative 0.002 0.0014 0.0694
Loa Loa (eye worm) hypothetical protein 0.002 0.0014 0.0015
Plasmodium vivax SET domain protein, putative 0.0036 0.0208 1
Echinococcus multilocularis survival motor neuron protein 1 0.0286 0.3273 0.3273
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0058 0.0481 0.1297
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0444 0.0444
Brugia malayi K+-dependent Na+/Ca+ exchanger related-protein 0.002 0.0014 0.0039
Brugia malayi Pre-SET motif family protein 0.0036 0.0208 0.0562
Onchocerca volvulus 0.0036 0.0208 0.0594
Loa Loa (eye worm) hypothetical protein 0.002 0.0014 0.0015
Toxoplasma gondii manganese resistance 1 protein, putative 0.002 0.0014 0.0694
Entamoeba histolytica sodium/calcium exchanger protein, putative 0.002 0.0014 0.5
Schistosoma mansoni potassium-dependent sodium-calcium exchanger 3 4 0.002 0.0014 0.0014
Brugia malayi Pre-SET motif family protein 0.0251 0.2852 0.7692

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.5849 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 1.7783 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 1.8349 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) = 3.1623 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 3.1623 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 3.5481 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) 5.0119 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
Potency (functional) 11.2202 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of mutant isocitrate dehydrogenase 1 (IDH1): Confirmation of Cherrypicks. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.6681 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of mutant isocitrate dehydrogenase 1 (IDH1): qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.526 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 (binding) = 50.1187 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) 75.6863 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23
Homo sapiens 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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