Detailed information for compound 1327109

Basic information

Technical information
  • TDR Targets ID: 1327109
  • Name: N-(2-chlorophenyl)-4-oxo-4-[2-[[2-(trifluorom ethyl)phenyl]carbamothioyl]hydrazinyl]butanam ide
  • MW: 444.858 | Formula: C18H16ClF3N4O2S
  • H donors: 3 H acceptors: 2 LogP: 3.72 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(NNC(=Nc1ccccc1C(F)(F)F)S)CCC(=O)Nc1ccccc1Cl
  • InChi: 1S/C18H16ClF3N4O2S/c19-12-6-2-4-8-14(12)23-15(27)9-10-16(28)25-26-17(29)24-13-7-3-1-5-11(13)18(20,21)22/h1-8H,9-10H2,(H,23,27)(H,25,28)(H2,24,26,29)
  • InChiKey: LEVMPSMMSVQIQD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-(2-chlorophenyl)-4-oxo-4-[N'-[[2-(trifluoromethyl)phenyl]carbamothioyl]hydrazino]butanamide
  • N-(2-chlorophenyl)-4-oxo-4-[N'-[thioxo-[[2-(trifluoromethyl)phenyl]amino]methyl]hydrazino]butanamide
  • N-(2-chlorophenyl)-4-keto-4-[N'-[[2-(trifluoromethyl)phenyl]thiocarbamoyl]hydrazino]butyramide
  • IVK/1637679

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references

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
Brugia malayi mbt repeat family protein 0.005 0.0527 0.1293
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0094 0.1174 0.2878
Echinococcus granulosus lamin 0.0027 0.0182 0.0128
Schistosoma mansoni tar DNA-binding protein 0.0192 0.2611 0.2591
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.015 0.2001 0.1958
Loa Loa (eye worm) hypothetical protein 0.005 0.0527 0.1293
Echinococcus multilocularis polycomb protein SCMH1 0.005 0.0527 0.0476
Echinococcus granulosus polycomb protein SCMH1 0.005 0.0527 0.0476
Loa Loa (eye worm) glutaminase 2 0.0292 0.4079 1
Schistosoma mansoni glutaminase 0.0292 0.4079 0.4063
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0066 0.0766 0.0716
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0094 0.1174 0.1126
Loa Loa (eye worm) hypothetical protein 0.0057 0.0629 0.1543
Echinococcus multilocularis survival motor neuron protein 1 0.0238 0.3289 0.3253
Brugia malayi MH2 domain containing protein 0.0117 0.1509 0.3698
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0039 0.0364 0.0312
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0024 0.0139 0.0085
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0057 0.0629 0.1543
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0065 0.0746 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0192 0.2611 0.6401
Schistosoma mansoni ap endonuclease 0.0039 0.0364 0.0338
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0057 0.0629 0.0579
Brugia malayi exodeoxyribonuclease III family protein 0.0039 0.0364 0.0892
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0065 0.0746 0.0696
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0024 0.0139 0.0112
Schistosoma mansoni lamin 0.0027 0.0182 0.0155
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0094 0.1174 0.1126
Schistosoma mansoni bromodomain containing protein 0.007 0.0821 0.0797
Onchocerca volvulus 0.0049 0.0504 0.9324
Onchocerca volvulus 0.005 0.0527 1
Echinococcus granulosus histone acetyltransferase MYST2 0.0057 0.0629 0.0579
Schistosoma mansoni tar DNA-binding protein 0.0192 0.2611 0.2591
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0039 0.0364 1
Echinococcus granulosus lamin dm0 0.0027 0.0182 0.0128
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0046 0.0466 0.0276
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0205 0.281 0.2771
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0066 0.0766 0.0716
Brugia malayi PHD-finger family protein 0.003 0.0229 0.056
Schistosoma mansoni methyl-cpg binding protein mbd 0.0018 0.0054 0.0027
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0046 0.0466 1
Loa Loa (eye worm) glutaminase 0.0292 0.4079 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0018 0.0054 0.0027
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0094 0.1174 0.2878
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0027 0.0182 0.0445
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0094 0.1174 0.115
Loa Loa (eye worm) hypothetical protein 0.0046 0.0473 0.116
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0094 0.1174 0.115
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0038 0.0346 0.0293
Trichomonas vaginalis bromodomain-containing protein, putative 0.0046 0.0466 0.0276
Schistosoma mansoni methyl-cpg binding protein mbd 0.0018 0.0054 0.0027
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0039 0.0364 0.0312
Echinococcus granulosus zinc finger protein 0.0024 0.0146 0.0093
Loa Loa (eye worm) transcription factor SMAD2 0.0117 0.1509 0.3698
Schistosoma mansoni tar DNA-binding protein 0.0192 0.2611 0.2591
Schistosoma mansoni intermediate filament proteins 0.0027 0.0182 0.0155
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0039 0.0364 0.5
Schistosoma mansoni tar DNA-binding protein 0.0192 0.2611 0.2591
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.005 0.0527 0.0502
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0065 0.0746 1
Schistosoma mansoni hypothetical protein 0.0049 0.0504 0.0479
Loa Loa (eye worm) hypothetical protein 0.0018 0.0054 0.0132
Brugia malayi RNA recognition motif domain containing protein 0.0192 0.2611 0.6401
Treponema pallidum exodeoxyribonuclease (exoA) 0.0039 0.0364 0.5
Loa Loa (eye worm) MBCTL1 0.0057 0.0629 0.1543
Loa Loa (eye worm) TAR-binding protein 0.0192 0.2611 0.6401
Brugia malayi mbt repeat family protein 0.005 0.0527 0.1293
Echinococcus granulosus intermediate filament protein 0.0027 0.0182 0.0128
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.015 0.2001 0.198
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0094 0.1174 0.1126
Echinococcus multilocularis zinc finger protein 0.0024 0.0146 0.0093
Mycobacterium ulcerans glutaminase 0.0292 0.4079 1
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0046 0.0466 0.2688
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0065 0.0746 0.0696
Schistosoma mansoni ap endonuclease 0.0039 0.0364 0.0338
Schistosoma mansoni sex comb on midleg homolog 0.005 0.0527 0.0502
Brugia malayi Intermediate filament tail domain containing protein 0.0027 0.0182 0.0445
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.005 0.0527 1
Echinococcus granulosus fetal alzheimer antigen falz 0.0024 0.0139 0.0085
Echinococcus granulosus tar DNA binding protein 0.0192 0.2611 0.2571
Schistosoma mansoni aldehyde dehydrogenase 0.0065 0.0746 0.0721
Loa Loa (eye worm) mbt repeat family protein 0.005 0.0527 0.1293
Echinococcus granulosus survival motor neuron protein 1 0.0238 0.3289 0.3253
Loa Loa (eye worm) RNA binding protein 0.0192 0.2611 0.6401
Echinococcus granulosus SAM and MBT domain containing protein 0.005 0.0527 0.0476
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0038 0.0346 0.0293
Echinococcus multilocularis SAM and MBT domain containing protein 0.005 0.0527 0.0476
Loa Loa (eye worm) hypothetical protein 0.004 0.0383 0.094
Echinococcus granulosus histone acetyltransferase KAT2B 0.0144 0.1904 0.186
Loa Loa (eye worm) intermediate filament protein 0.0027 0.0182 0.0445
Loa Loa (eye worm) hypothetical protein 0.0074 0.0883 0.2165
Schistosoma mansoni myelin transcription factor 1 myt1 0.0057 0.0629 0.0604
Schistosoma mansoni survival motor neuron protein 0.0049 0.0504 0.0479
Toxoplasma gondii aldehyde dehydrogenase 0.0065 0.0746 1
Loa Loa (eye worm) hypothetical protein 0.0238 0.3289 0.8063
Brugia malayi intermediate filament protein 0.0027 0.0182 0.0445
Brugia malayi Bromodomain containing protein 0.0082 0.1003 0.2457
Echinococcus multilocularis lamin 0.0027 0.0182 0.0128
Trichomonas vaginalis glutaminase, putative 0.0292 0.4079 1
Echinococcus multilocularis musashi 0.0027 0.0182 0.0128
Brugia malayi acetyltransferase, GNAT family protein 0.015 0.2001 0.4906
Entamoeba histolytica acetyltransferase, GNAT family 0.004 0.0377 1
Schistosoma mansoni sex comb on midleg homolog 0.005 0.0527 0.0502
Schistosoma mansoni hypothetical protein 0.0022 0.0109 0.0083
Mycobacterium ulcerans aldehyde dehydrogenase 0.0065 0.0746 0.1028
Loa Loa (eye worm) MH2 domain-containing protein 0.0117 0.1509 0.3698
Loa Loa (eye worm) hypothetical protein 0.0027 0.0182 0.0445
Loa Loa (eye worm) bromodomain containing protein 0.0022 0.0117 0.0286
Schistosoma mansoni aldehyde dehydrogenase 0.0065 0.0746 0.0721
Schistosoma mansoni lamin 0.0027 0.0182 0.0155
Schistosoma mansoni hypothetical protein 0.0313 0.4386 0.4371
Brugia malayi Bromodomain containing protein 0.0044 0.0435 0.1068
Plasmodium falciparum histone acetyltransferase GCN5 0.004 0.0377 1
Echinococcus multilocularis lamin dm0 0.0027 0.0182 0.0128
Schistosoma mansoni microtubule-associated protein tau 0.0694 1 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.0174 0.0428
Mycobacterium ulcerans aldehyde dehydrogenase 0.0065 0.0746 0.1028
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0039 0.0364 1
Echinococcus multilocularis tar DNA binding protein 0.0192 0.2611 0.2571
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0094 0.1174 0.115
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0046 0.0466 0.2688
Brugia malayi glutaminase DH11.1 0.0292 0.4079 1
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0205 0.281 0.2771
Schistosoma mansoni zinc finger protein 0.0024 0.0146 0.012
Loa Loa (eye worm) hypothetical protein 0.0048 0.0503 0.1232
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0057 0.0629 0.0579
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0094 0.1174 0.1126
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0039 0.0364 0.4687
Brugia malayi hypothetical protein 0.0238 0.3289 0.8063
Schistosoma mansoni tar DNA-binding protein 0.0192 0.2611 0.2591
Loa Loa (eye worm) acetyltransferase 0.015 0.2001 0.4906
Mycobacterium ulcerans aldehyde dehydrogenase 0.0065 0.0746 0.1028
Brugia malayi TAR-binding protein 0.0192 0.2611 0.6401
Loa Loa (eye worm) PHD-finger family protein 0.0022 0.0109 0.0268
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0039 0.0364 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0018 0.0054 0.0027
Giardia lamblia Histone acetyltransferase GCN5 0.004 0.0377 1
Echinococcus granulosus histone acetyltransferase KAT2B 0.0046 0.0466 0.0415
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0039 0.0364 0.0892
Echinococcus multilocularis microtubule associated protein 2 0.0694 1 1
Echinococcus multilocularis histone acetyltransferase MYST2 0.0057 0.0629 0.0579
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0049 0.0504 0.1236
Brugia malayi RNA binding protein 0.0192 0.2611 0.6401

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.0787 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) = 7.9433 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: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 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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