Detailed information for compound 1410874

Basic information

Technical information
  • TDR Targets ID: 1410874
  • Name: 4-methoxy-N-(methylcarbamoylcarbamothioyl)ben zamide
  • MW: 267.304 | Formula: C11H13N3O3S
  • H donors: 3 H acceptors: 2 LogP: 2.09 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CNC(=O)NC(=S)NC(=O)c1ccc(cc1)OC
  • InChi: 1S/C11H13N3O3S/c1-12-10(16)14-11(18)13-9(15)7-3-5-8(17-2)6-4-7/h3-6H,1-2H3,(H3,12,13,14,15,16,18)
  • InChiKey: ZAWFZRFBTBWVPW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-methoxy-N-[(methylcarbamoylamino)-thioxomethyl]benzamide
  • 4-methoxy-N-(methylcarbamoylthiocarbamoyl)benzamide
  • 1-methoxy-4-{[({[(methylamino)carbonyl]amino}carbothioyl)amino]carbonyl}benzene
  • MLS000543429
  • SMR000169398
  • ZINC03064277
  • 12F-944

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lysine (K)-specific demethylase 4A Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 19 Starlite/ChEMBL No references
Giardia intestinalis Putative fructose-1,6-bisphosphate aldolase Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
Homo sapiens glutaminase Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 1, subfamily A, polypeptide 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Loa Loa (eye worm) jmjC domain-containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Plasmodium yoelii hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Brugia malayi jmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Trichomonas vaginalis glutaminase, putative Get druggable targets OG5_129245 All targets in OG5_129245
Echinococcus multilocularis Transcription factor, JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma mansoni glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Schistosoma japonicum JmjC domain-containing histone demethylation protein 3C, putative Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum Probable JmjC domain-containing histone demethylation protein 3B, putative Get druggable targets OG5_127917 All targets in OG5_127917
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Loa Loa (eye worm) glutaminase 2 Get druggable targets OG5_129245 All targets in OG5_129245
Schistosoma mansoni jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Brugia malayi glutaminase DH11.1 Get druggable targets OG5_129245 All targets in OG5_129245
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Echinococcus multilocularis jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Echinococcus granulosus jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Mycobacterium ulcerans glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Giardia lamblia Fructose-bisphosphate aldolase Get druggable targets OG5_129214 All targets in OG5_129214
Echinococcus granulosus Transcription factor JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Treponema pallidum fructose-bisphosphate aldolase Get druggable targets OG5_129214 All targets in OG5_129214
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium ulcerans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 26.9 %
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 25.5 %
Candida albicans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 358 aa 22.6 %
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 25.8 %
Brugia malayi Cytochrome P450 family protein cytochrome P450, family 1, subfamily A, polypeptide 2 516 aa 470 aa 26.2 %
Candida albicans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 358 aa 22.6 %
Leishmania major cytochrome p450-like protein cytochrome P450, family 2, subfamily C, polypeptide 19 490 aa 411 aa 23.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0172 0.4382 1
Brugia malayi jmjC domain containing protein 0.0043 0.0343 0.0369
Echinococcus granulosus jumonji domain containing protein 0.0049 0.0542 0.1181
Plasmodium vivax hypothetical protein, conserved 0.0035 0.0113 0.5
Loa Loa (eye worm) PHD-finger family protein 0.0035 0.0113 0.0121
Echinococcus multilocularis lysine specific demethylase 5A 0.0043 0.0343 0.0634
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0353 1 0.5
Echinococcus multilocularis Transglutaminase 0.0152 0.3746 1
Loa Loa (eye worm) glutaminase 0.033 0.9289 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0043 0.0343 0.0369
Echinococcus multilocularis jumonji domain containing protein 0.0049 0.0542 0.1181
Schistosoma mansoni jumonji/arid domain-containing protein 0.0043 0.0343 0.0251
Brugia malayi PHD-finger family protein 0.0035 0.0113 0.0121
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 1 1
Plasmodium falciparum phd finger protein, putative 0.0035 0.0113 0.5
Brugia malayi Bromodomain containing protein 0.0035 0.0113 0.0121
Mycobacterium ulcerans glutaminase 0.033 0.9289 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 1 1
Schistosoma mansoni glutaminase 0.033 0.9289 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0073 0.1279 0.1377
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 1 1
Toxoplasma gondii PHD-finger domain-containing protein 0.0035 0.0113 0.5
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0115 0.2605 0.6861
Schistosoma mansoni jumonji domain containing protein 0.0092 0.1868 0.1913
Onchocerca volvulus 0.0152 0.3746 1
Trichomonas vaginalis glutaminase, putative 0.033 0.9289 0.8864
Giardia lamblia Hypothetical protein 0.0152 0.3746 0.3674
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 1 1
Brugia malayi jmjC domain containing protein 0.0115 0.2605 0.2804
Brugia malayi Thioredoxin family protein 0.0152 0.3746 0.4032
Giardia lamblia Fructose-bisphosphate aldolase 0.0353 1 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0043 0.0343 0.0251
Loa Loa (eye worm) hypothetical protein 0.0035 0.0113 0.0121
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 1 1
Loa Loa (eye worm) glutaminase 2 0.033 0.9289 1
Echinococcus granulosus Transglutaminase 0.0152 0.3746 1
Echinococcus granulosus lysine specific demethylase 5A 0.0043 0.0343 0.0634
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0172 0.4382 0.1148
Schistosoma mansoni hypothetical protein 0.0152 0.3746 0.3959
Toxoplasma gondii PHD-finger domain-containing protein 0.0035 0.0113 0.5
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0115 0.2605 0.6861
Treponema pallidum fructose-bisphosphate aldolase 0.0353 1 0.5
Brugia malayi glutaminase DH11.1 0.033 0.9289 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 1 1
Giardia lamblia Transglutaminase/protease, putative 0.0152 0.3746 0.3674
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 1 1
Loa Loa (eye worm) hypothetical protein 0.006 0.0895 0.0964
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0172 0.4382 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 1 1

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 10 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 14.12537545 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 31.6227766 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 31.6227766 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
Potency (functional) 2.3323 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) 4.1475 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) = 11.2202 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.5893 uM PubChem BioAssay. qHTS for Inhibitors of Glutaminase (GLS). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 14.0919 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ] ChEMBL. No reference
Potency (functional) 15.8489 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) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 23.1093 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) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ] 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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