Detailed information for compound 1339914

Basic information

Technical information
  • TDR Targets ID: 1339914
  • Name: 1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methy l]-1-(2-hydroxyethyl)-3-(4-methoxyphenyl)thio urea
  • MW: 411.517 | Formula: C22H25N3O3S
  • H donors: 3 H acceptors: 3 LogP: 3.47 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCN(C(=S)Nc1ccc(cc1)OC)Cc1cc2c(C)cc(cc2nc1O)C
  • InChi: 1S/C22H25N3O3S/c1-14-10-15(2)19-12-16(21(27)24-20(19)11-14)13-25(8-9-26)22(29)23-17-4-6-18(28-3)7-5-17/h4-7,10-12,26H,8-9,13H2,1-3H3,(H,23,29)(H,24,27)
  • InChiKey: XSWBWNFIBGDHBC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-(2-hydroxyethyl)-1-[(2-keto-5,7-dimethyl-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)thiourea
  • ASN 03156959
  • MLS000703287
  • SMR000273751
  • ZINC00907852

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens K(lysine) acetyltransferase 2A Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed) iota Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium yoelii histone acetyltransferase GCN5-related Get druggable targets OG5_127781 All targets in OG5_127781
Plasmodium falciparum histone acetyltransferase GCN5 Get druggable targets OG5_127781 All targets in OG5_127781
Toxoplasma gondii histone lysine acetyltransferase GCN5-B Get druggable targets OG5_127781 All targets in OG5_127781
Loa Loa (eye worm) acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Trichomonas vaginalis bromodomain-containing protein, putative Get druggable targets OG5_127781 All targets in OG5_127781
Echinococcus granulosus histone acetyltransferase KAT2B Get druggable targets OG5_127781 All targets in OG5_127781
Schistosoma japonicum ko:K06062 p300/CBP-associated factor, putative Get druggable targets OG5_127781 All targets in OG5_127781
Echinococcus granulosus histone acetyltransferase KAT2B Get druggable targets OG5_127781 All targets in OG5_127781
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative Get druggable targets OG5_127781 All targets in OG5_127781
Neospora caninum hypothetical protein Get druggable targets OG5_127781 All targets in OG5_127781
Candida albicans bromodomain protein similar to S. cerevisiae GCN5 (YGR252W) histone acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Plasmodium vivax histone acetyltransferase GCN5, putative Get druggable targets OG5_127781 All targets in OG5_127781
Entamoeba histolytica acetyltransferase, GNAT family Get druggable targets OG5_127781 All targets in OG5_127781
Brugia malayi acetyltransferase, GNAT family protein Get druggable targets OG5_127781 All targets in OG5_127781
Cryptosporidium parvum GCN5 like acetylase + bromodomain Get druggable targets OG5_127781 All targets in OG5_127781
Giardia lamblia Histone acetyltransferase GCN5 Get druggable targets OG5_127781 All targets in OG5_127781
Theileria parva histone acetyltransferase Gcn5, putative Get druggable targets OG5_127781 All targets in OG5_127781
Candida albicans bromodomain protein similar to S. cerevisiae GCN5 (YGR252W) histone acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Toxoplasma gondii histone lysine acetyltransferase GCN5-A Get druggable targets OG5_127781 All targets in OG5_127781
Babesia bovis histone acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 Get druggable targets OG5_127781 All targets in OG5_127781
Cryptosporidium hominis histone acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Plasmodium knowlesi histone acetyltransferase GCN5, putative Get druggable targets OG5_127781 All targets in OG5_127781
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Neospora caninum Bromodomain containing protein, related Get druggable targets OG5_127781 All targets in OG5_127781
Plasmodium berghei histone acetyltransferase GCN5, putative Get druggable targets OG5_127781 All targets in OG5_127781
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis Get druggable targets OG5_127781 All targets in OG5_127781
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
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.0252 0.2134 1
Echinococcus multilocularis Lysosomal Pro X carboxypeptidase 0.1157 1 1
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.0252 0.2134 1
Giardia lamblia Thymus-specific serine protease precursor 0.0252 0.2134 1
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.0252 0.2134 1
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.014 1
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0051 0.0385 1
Echinococcus granulosus Lysosomal Pro X carboxypeptidase 0.0252 0.2134 0.2022
Echinococcus granulosus histone acetyltransferase KAT2B 0.0051 0.0385 0.0249
Trypanosoma brucei unspecified product 0.0016 0.0077 0.55
Brugia malayi acetyltransferase, GNAT family protein 0.0175 0.146 0.146
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.0252 0.2134 1
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0051 0.0385 0.1804
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.014 0.0655
Echinococcus granulosus histone acetyltransferase KAT2B 0.017 0.1417 0.1296
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.014 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0016 0.0077 0.55
Trichomonas vaginalis conserved hypothetical protein 0.0252 0.2134 1
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.0252 0.2134 1
Leishmania major DNA polymerase eta, putative 0.0023 0.014 1
Echinococcus multilocularis Lysosomal Pro X carboxypeptidase 0.0252 0.2134 0.2022
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.014 1
Leishmania major DNA polymerase kappa, putative 0.0023 0.014 1
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.0252 0.2134 1
Brugia malayi Serine protease Z688.6 precursor 0.0252 0.2134 0.2134
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.014 0.0655
Trichomonas vaginalis prolylcarboxypeptidase, putative 0.0252 0.2134 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.0023 0.014 0.5
Trypanosoma brucei unspecified product 0.0016 0.0077 0.55
Trypanosoma brucei DNA polymerase kappa, putative 0.0016 0.0077 0.55
Trypanosoma brucei unspecified product 0.0023 0.014 1
Entamoeba histolytica serine carboxypeptidase (S28) family protein 0.0252 0.2134 1
Loa Loa (eye worm) hypothetical protein 0.1157 1 1
Entamoeba histolytica acetyltransferase, GNAT family 0.0047 0.0348 0.1042
Loa Loa (eye worm) hypothetical protein 0.1157 1 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.014 0.014
Onchocerca volvulus 0.0252 0.2134 0.5
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.014 0.0655
Trypanosoma cruzi DNA polymerase eta, putative 0.0023 0.014 0.0655
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0023 0.014 0.014
Loa Loa (eye worm) hypothetical protein 0.0252 0.2134 0.2134
Brugia malayi ImpB/MucB/SamB family protein 0.0023 0.014 0.014
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0051 0.0385 0.1804
Entamoeba histolytica serine carboxypeptidase (S28) family protein 0.0252 0.2134 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.014 1
Schistosoma mansoni DNA polymerase eta 0.0023 0.014 0.014
Brugia malayi ImpB/MucB/SamB family protein 0.0023 0.014 0.014
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.014 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.014 1
Entamoeba histolytica serine carboxypeptidase (S28) family protein 0.0252 0.2134 1
Trichomonas vaginalis conserved hypothetical protein 0.0252 0.2134 1
Trypanosoma brucei DNA polymerase eta, putative 0.0023 0.014 1
Loa Loa (eye worm) acetyltransferase 0.0175 0.146 0.146
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.014 1
Giardia lamblia Histone acetyltransferase GCN5 0.0047 0.0348 0.1629
Brugia malayi Serine protease Z688.6 precursor 0.0252 0.2134 0.2134
Trypanosoma cruzi putative prolyl carboxypeptidase, putative 0.0252 0.2134 1
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.0252 0.2134 1
Giardia lamblia DINP protein human, muc B family 0.0023 0.014 0.0655
Echinococcus granulosus Lysosomal Pro X carboxypeptidase 0.1157 1 1
Giardia lamblia Serine peptidase, putative 0.0252 0.2134 1
Trypanosoma cruzi serine carboxypeptidase S28, putative 0.0252 0.2134 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.014 1
Schistosoma mansoni lysosomal Pro-Xaa carboxypeptidase (S28 family) 0.1157 1 1
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.0252 0.2134 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.014 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.014 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.014 1
Trypanosoma cruzi serine carboxypeptidase S28, putative 0.0252 0.2134 1
Trichomonas vaginalis bromodomain-containing protein, putative 0.0051 0.0385 0.1229
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0175 0.146 0.1339
Schistosoma mansoni family S28 unassigned peptidase (S28 family) 0.0252 0.2134 0.2134
Plasmodium falciparum histone acetyltransferase GCN5 0.0047 0.0348 1
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0051 0.0385 0.1229
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.0252 0.2134 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.014 1
Loa Loa (eye worm) hypothetical protein 0.1157 1 1
Toxoplasma gondii serine carboxypeptidase s28 protein 0.0252 0.2134 1
Schistosoma mansoni terminal deoxycytidyl transferase 0.0023 0.014 0.014
Trichomonas vaginalis lysosomal pro-X carboxypeptidase, putative 0.0252 0.2134 1
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0023 0.014 0.014
Trichomonas vaginalis prolylcarboxypeptidase, putative 0.0252 0.2134 1
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.0252 0.2134 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.014 1
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0023 0.014 1
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.0252 0.2134 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.014 0.0655
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.014 1
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0175 0.146 0.146
Trypanosoma brucei DNA polymerase kappa, putative 0.0016 0.0077 0.55
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0979 0.8457 0.8435
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.0252 0.2134 1
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0023 0.014 0.5
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.014 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 5.0119 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 10.3183 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) 10.4179 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) 14.1254 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of GCN5L2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504398] 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 (functional) = 25.1189 um PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ] 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

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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