Detailed information for compound 1300128

Basic information

Technical information
  • TDR Targets ID: 1300128
  • Name: 1-[(2S)-1-hydrazinyl-3-(1H-indol-3-yl)-1-oxop ropan-2-yl]-3-(2-methoxyphenyl)urea
  • MW: 367.402 | Formula: C19H21N5O3
  • H donors: 5 H acceptors: 2 LogP: 1.61 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: NNC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)Nc1ccccc1OC
  • InChi: 1S/C19H21N5O3/c1-27-17-9-5-4-8-15(17)22-19(26)23-16(18(25)24-20)10-12-11-21-14-7-3-2-6-13(12)14/h2-9,11,16,21H,10,20H2,1H3,(H,24,25)(H2,22,23,26)/t16-/m0/s1
  • InChiKey: QNMWGGNLCCSBIM-INIZCTEOSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[(1S)-2-hydrazino-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]-3-(2-methoxyphenyl)urea
  • 1-[(1S)-2-hydrazino-1-(1H-indol-3-ylmethyl)-2-oxoethyl]-3-(2-methoxyphenyl)urea
  • 1-[(1S)-2-hydrazino-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]-3-(2-methoxyphenyl)urea
  • 1-[(2S)-1-hydrazinyl-3-(1H-indol-3-yl)-1-oxo-propan-2-yl]-3-(2-methoxyphenyl)urea
  • STOCK1N-38506
  • ZINC02150618

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens ataxin 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
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
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
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
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
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
Neospora caninum Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 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
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, 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 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.3713 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.042 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.7328 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.2052 0.1681
Schistosoma mansoni hypothetical protein 0.0019 0.2052 0.2052
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.042 0.5
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.042 0.5
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.042 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.7328 0.8997
Brugia malayi Latrophilin receptor protein 2 0.0019 0.2052 0.1704
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.042 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.042 0.5
Loa Loa (eye worm) hypothetical protein 0.0041 0.5275 0.615
Schistosoma mansoni hypothetical protein 0.0019 0.2052 0.2052
Echinococcus multilocularis cpg binding protein 0.0037 0.4619 0.6015
Loa Loa (eye worm) hypothetical protein 0.006 0.8052 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.042 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.7328 1
Loa Loa (eye worm) hypothetical protein 0.0019 0.2052 0.1681
Trichomonas vaginalis helicase, putative 0.0008 0.042 0.5
Leishmania major hypothetical protein, conserved 0.003 0.3713 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.042 0.5
Onchocerca volvulus 0.0035 0.4331 0.5
Schistosoma mansoni hypothetical protein 0.0014 0.1265 0.1265
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.042 0.5
Brugia malayi hypothetical protein 0.002 0.214 0.1826
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.7328 0.7328
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.3713 0.5
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.2052 0.1704
Echinococcus granulosus GPCR family 2 0.0019 0.2052 0.2238
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.8052 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.042 0.5
Brugia malayi hypothetical protein 0.003 0.3713 0.4001
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0014 0.1265 0.108
Brugia malayi CXXC zinc finger family protein 0.0035 0.4331 0.4856
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.7328 1
Schistosoma mansoni hypothetical protein 0.0019 0.2052 0.2052
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0839 0.0453
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.042 0.5
Schistosoma mansoni hypothetical protein 0.0041 0.5275 0.5275
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.7328 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.2052 0.2238
Echinococcus multilocularis GPCR, family 2 0.0019 0.2052 0.2238
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.042 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.042 0.5
Schistosoma mansoni hypothetical protein 0.0019 0.2052 0.2052
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.2052 0.2238
Schistosoma mansoni cpg binding protein 0.0037 0.4619 0.4619
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.7328 0.7328
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.8854 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.0531 0.0531
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.8052 1
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.3713 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.3713 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.8052 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.042 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.042 0.5
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.2052 0.2238
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.7328 0.7328
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0014 0.1265 0.108
Schistosoma mansoni cpg binding protein 0.0035 0.4331 0.4331
Loa Loa (eye worm) hypothetical protein 0.003 0.3713 0.3984
Schistosoma mansoni cpg binding protein 0.0037 0.4619 0.4619
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.042 0.5
Echinococcus granulosus cpg binding protein 0.0037 0.4619 0.6015
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.042 0.5
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0839 0.0453
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.7328 0.9
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.2052 0.2238
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.5275 0.616
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.4331 0.4842
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.3713 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.3713 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 6.3096 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) 7.0795 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 7.9433 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 8.9125 um PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)] ChEMBL. No reference
Potency (functional) 16.5113 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) 18.526 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) 22.3872 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 29.0929 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) 33.5875 uM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] 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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