Detailed information for compound 1355760

Basic information

Technical information
  • TDR Targets ID: 1355760
  • Name: N-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-4 -oxo-2-sulfanylidene-1H-quinazoline-7-carboxa mide
  • MW: 463.506 | Formula: C24H21N3O5S
  • H donors: 2 H acceptors: 2 LogP: 3.53 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)n1c(=S)[nH]c2c(c1=O)ccc(c2)C(=O)Nc1ccc(c(c1)OC)OC
  • InChi: 1S/C24H21N3O5S/c1-30-17-8-6-16(7-9-17)27-23(29)18-10-4-14(12-19(18)26-24(27)33)22(28)25-15-5-11-20(31-2)21(13-15)32-3/h4-13H,1-3H3,(H,25,28)(H,26,33)
  • InChiKey: JBPJEDPXIHVDCX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-4-oxo-2-thioxo-1H-quinazoline-7-carboxamide
  • N-(3,4-dimethoxyphenyl)-4-keto-3-(4-methoxyphenyl)-2-thioxo-1H-quinazoline-7-carboxamide
  • Oprea1_862911
  • MLS000586206
  • N-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-4-oxo-2-thioxo-1,2,3,4-tetrahydroquinazoline-7-carboxamide
  • SMR000204569

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens isocitrate dehydrogenase 1 (NADP+), soluble Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania braziliensis isocitrate dehydrogenase [NADP], mitochondrial precursor, 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
Plasmodium yoelii isocitrate dehydrogenase, NADP-dependent Get druggable targets OG5_127057 All targets in OG5_127057
Toxoplasma gondii 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
Neospora caninum hypothetical protein 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
Trypanosoma cruzi isocitrate dehydrogenase, 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
Trypanosoma congolense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, 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
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma japonicum ko:K00031 isocitrate dehydrogenase [EC1.1.1.42], putative Get druggable targets OG5_127057 All targets in OG5_127057
Loa Loa (eye worm) isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans C terminus of cytosolic NADP-specific 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
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) Get druggable targets OG5_127057 All targets in OG5_127057
Toxoplasma gondii isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium yoelii isocitrate dehydrogenase, NADP-dependent, 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
Brugia malayi isocitrate dehydrogenase 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
Brugia malayi 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
Candida albicans N terminus of cytosolic NADP-specific 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
Leishmania infantum isocitrate dehydrogenase [NADP], mitochondrial precursor, 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
Candida albicans cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania mexicana isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 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 atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Trypanosoma brucei gambiense 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
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
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei gambiense isocitrate dehydrogenase, putative 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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0019 0 0.0019
Plasmodium vivax DNA-directed RNA polymerase I subunit RPA2, putative 0.002 0.0002 0.0066
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0019 0 0.0019
Plasmodium vivax DNA-directed RNA polymerase II subunit RPB2, putative 0.0028 0.0009 0.0485
Giardia lamblia Glucosamine-6-phosphate isomerase, putative 0.021 0.0182 1
Mycobacterium leprae Probable integral membrane indolylacetylinositol arabinosyltransferase EmbC (arabinosylindolylacetylinositol synthase) 1.0531 1 1
Mycobacterium tuberculosis Integral membrane indolylacetylinositol arabinosyltransferase EmbC (arabinosylindolylacetylinositol synthase) 1.0531 1 1
Toxoplasma gondii DNA-directed RNA polymerase I RPA2 0.002 0.0002 0.0066
Schistosoma mansoni hypothetical protein 0.0205 0.0177 0.9713
Brugia malayi Uncharacterized LmbE-like protein, COG2120 containing protein 0.021 0.0182 1
Schistosoma mansoni DNA-directed RNA polymerase I subunit 0.002 0.0002 0.0066
Trypanosoma cruzi N-Acetyl-D-glucosaminylphosphatidylinositol de-N-acetylase, putative 0.021 0.0182 1
Schistosoma mansoni hypothetical protein 0.0205 0.0177 0.9713
Plasmodium falciparum DNA-directed RNA polymerase I subunit RPA2, putative 0.002 0.0002 0.0066
Mycobacterium leprae N-Acetyl-1-D-myo-Inosityl-2-Amino-2-Deoxy-alpha-D-Glucopyranoside Deacetylase MshB (GlcNAc-Ins deacetylase) 0.6368 0.6039 0.5966
Trypanosoma cruzi N-Acetyl-D-glucosaminylphosphatidylinositol de-N-acetylase, putative 0.021 0.0182 1
Schistosoma mansoni DNA-directed RNA polymerase III subunit 0.0028 0.0009 0.0485
Toxoplasma gondii DNA-directed RNA polymerase III RPC2 0.0028 0.0009 0.0485
Loa Loa (eye worm) DNA-directed RNA polymerase 0.0023 0.0004 0.022
Loa Loa (eye worm) DNA-directed RNA polymerase II second largest subunit 0.0028 0.0009 0.0485
Trypanosoma cruzi DNA-directed RNA polymerase III, putative 0.0028 0.0009 0.0502
Mycobacterium ulcerans N-acetyl-1-D-myo-inosityl-2-amino-2-deoxy-alpha-D-glucopyranoside deacetylase MshB 0.6368 0.6039 0.5966
Plasmodium falciparum DNA-directed RNA polymerase III subunit RPC2, putative 0.0028 0.0009 0.0485
Mycobacterium ulcerans DNA-directed RNA polymerase subunit beta 0.055 0.0505 0.0329
Leishmania major RNA polymerase I second largest subunit, putative 0.002 0.0002 0.0066
Trypanosoma brucei RNA polymerase I second largest subunit 0.002 0.0002 0.0066
Mycobacterium ulcerans integral membrane indolylacetylinositol arabinosyltransferase EmbB 1.0531 1 1
Giardia lamblia DNA-directed RNA polymerase RPB2 0.0028 0.0009 0.0421
Loa Loa (eye worm) RNA polymerase III 128kD subunit-PA 0.0028 0.0009 0.0485
Trichomonas vaginalis glucosamine-6-phosphate isomerase, putative 0.021 0.0182 1
Trypanosoma brucei DNA-directed RNA polymerase II subunit 2, putative 0.0028 0.0009 0.0485
Plasmodium vivax N-acetylglucosaminylphosphatidylinositol deacetylase, putative 0.021 0.0182 1
Wolbachia endosymbiont of Brugia malayi DNA-directed RNA polymerase subunit beta/beta' 0.055 0.0505 0.5
Brugia malayi DNA-directed RNA polymerase II second largest subunit, putative 0.0028 0.0009 0.0485
Echinococcus granulosus DNA directed RNA polymerase III subunit RPC2 0.0028 0.0009 0.0485
Brugia malayi DNA-directed RNA polymerase III subunit 127.6 kDa polypeptide 0.0028 0.0009 0.0485
Echinococcus multilocularis DNA directed RNA polymerase III subunit RPC2 0.0028 0.0009 0.0096
Leishmania major DNA-directed RNA polymerase polypeptide, putative 0.0028 0.0009 0.0485
Echinococcus multilocularis geminin 0.0205 0.0177 0.1932
Echinococcus granulosus DNA directed RNA polymerase II subunit RPB2 0.0028 0.0009 0.0485
Loa Loa (eye worm) phosphatidylinositol glycan anchor biosynthesis protein 0.021 0.0182 1
Treponema pallidum DNA-directed RNA polymerase subunit beta 0.055 0.0505 0.5
Mycobacterium leprae Probable integral membrane indolylacetylinositol arabinosyltransferase EmbB (arabinosylindolylacetylinositol synthase) 1.0531 1 1
Mycobacterium tuberculosis Integral membrane indolylacetylinositol arabinosyltransferase EmbA (arabinosylindolylacetylinositol synthase) 1.0531 1 1
Mycobacterium ulcerans integral membrane indolylacetylinositol arabinosyltransferase EmbA 1.0531 1 1
Trypanosoma brucei DNA-directed RNA polymerase III, putative 0.0028 0.0009 0.0485
Echinococcus granulosus geminin 0.0205 0.0177 0.9713
Brugia malayi DNA-directed RNA polymerase, beta subunit family protein 0.0028 0.0009 0.0485
Mycobacterium leprae DNA-DIRECTED RNA POLYMERASE (BETA CHAIN) RPOB (TRANSCRIPTASE BETA CHAIN) (RNA POLYMERASE BETA SUBUNIT) 0.055 0.0505 0.0329
Mycobacterium tuberculosis N-acetyl-1-D-myo-inosityl-2-amino-2-deoxy-alpha-D-glucopyranoside deacetylase MshB (GlcNAc-Ins deacetylase) 0.6368 0.6039 0.6039
Schistosoma mansoni DNA-directed rna polymerase II subunit 0.0028 0.0009 0.0485
Plasmodium falciparum DNA-directed RNA polymerase subunit beta, putative 0.0149 0.0124 0.6819
Plasmodium falciparum DNA-directed RNA polymerase II subunit RPB2, putative 0.0028 0.0009 0.0485
Schistosoma mansoni DNA-directed RNA polymerase III subunit 0.0028 0.0009 0.0485
Echinococcus granulosus N acetylglucosaminyl phosphatidylinositol 0.021 0.0182 1
Entamoeba histolytica glucosamine-6-phosphate isomerase, putative 0.021 0.0182 1
Plasmodium vivax DNA-directed RNA polymerase III subunit, putative 0.0028 0.0009 0.0485
Toxoplasma gondii DNA-directed RNA polymerase II RPB2 0.0028 0.0009 0.0485
Giardia lamblia DNA-directed RNA polymerase subunit B 0.0028 0.0009 0.0421
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0979 0.0914 1
Schistosoma mansoni N-acetylglucosaminyl-phosphatidylinositol de-n-acetylase 0.021 0.0182 1
Plasmodium falciparum N-acetylglucosaminylphosphatidylinositol deacetylase, putative 0.021 0.0182 1
Trypanosoma brucei N-acetyl-D-glucosaminylphosphatidylinositol de-N-acetylase 0.021 0.0182 1
Chlamydia trachomatis DNA-directed RNA polymerase subunit beta 0.055 0.0505 0.5
Mycobacterium ulcerans integral membrane indolylacetylinositol arabinosyltransferase EmbC 1.0531 1 1
Trypanosoma cruzi RNA polymerase I second largest subunit, putative 0.002 0.0002 0.0084
Echinococcus multilocularis DNA directed RNA polymerase II subunit RPB2 0.0028 0.0009 0.0096
Echinococcus multilocularis N acetylglucosaminyl phosphatidylinositol 0.021 0.0182 0.199
Leishmania major N-acetyl-D-acetylglucosaminylphosphatidylinositol deacetylase 0.021 0.0182 1
Echinococcus multilocularis DNA directed RNA polymerase I subunit RPA2 0.0028 0.0009 0.0096
Entamoeba histolytica N-acetylglucosaminyl-phosphatidylinositol de-N-acetylase, putative 0.021 0.0182 1
Mycobacterium tuberculosis Integral membrane indolylacetylinositol arabinosyltransferase EmbB (arabinosylindolylacetylinositol synthase) 1.0531 1 1
Mycobacterium tuberculosis DNA-directed RNA polymerase (beta chain) RpoB (transcriptase beta chain) (RNA polymerase beta subunit) 0.0134 0.011 0.011
Toxoplasma gondii N-acetylglucosaminylphosphatidylinositol deacetylase 0.021 0.0182 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.021 0.0182 0.0182
Echinococcus granulosus DNA directed RNA polymerase I subunit RPA2 0.0028 0.0009 0.0485

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 22.53058571 um PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)] ChEMBL. No reference
Potency (functional) 0.5805 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) 3.2944 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) 3.6626 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.3564 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) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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