Detailed information for compound 1301528

Basic information

Technical information
  • TDR Targets ID: 1301528
  • Name: N-[(4-methoxyphenyl)methyl]-3-(4,4,6-trimethy l-2-sulfanylidene-1,3-diazinan-1-yl)propanami de
  • MW: 349.491 | Formula: C18H27N3O2S
  • H donors: 1 H acceptors: 1 LogP: 2.08 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)CNC(=O)CCN1C(C)CC(N=C1S)(C)C
  • InChi: 1S/C18H27N3O2S/c1-13-11-18(2,3)20-17(24)21(13)10-9-16(22)19-12-14-5-7-15(23-4)8-6-14/h5-8,13H,9-12H2,1-4H3,(H,19,22)(H,20,24)
  • InChiKey: LBNVITASSFRCBI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-[(4-methoxyphenyl)methyl]-3-(4,4,6-trimethyl-2-thioxo-hexahydropyrimidin-1-yl)propanamide
  • N-[(4-methoxyphenyl)methyl]-3-(4,4,6-trimethyl-2-thioxo-1-hexahydropyrimidinyl)propanamide
  • N-(4-methoxybenzyl)-3-(4,4,6-trimethyl-2-thioxo-hexahydropyrimidin-1-yl)propionamide
  • MLS000729549
  • N-(4-methoxybenzyl)-3-(4,4,6-trimethyl-2-thioxotetrahydropyrimidin-1(2H)-yl)propanamide
  • SMR000307826

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0114 0.0299
Brugia malayi DKFZp564C0469 protein 0.0063 0.0239 0.0239
Trichomonas vaginalis conserved hypothetical protein 0.0063 0.0239 0.1421
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0315 0.1969 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0572 0.3731 0.3731
Trichomonas vaginalis Clan CE, family C48, Ulp1-like cysteine peptidase 0.01 0.0495 0.2939
Loa Loa (eye worm) MH1 domain-containing protein 0.0101 0.0505 0.0505
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0572 0.3731 0.3731
Trypanosoma brucei PAB1-binding protein , putative 0.0128 0.0689 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0181 0.1051 0.275
Onchocerca volvulus Mothers against decapentaplegic homolog 0.0045 0.0121 0.1123
Brugia malayi hypothetical protein 0.0128 0.0689 0.0689
Schistosoma mansoni DNA ligase IV 0.0063 0.0239 0.0627
Brugia malayi MH1 domain containing protein 0.0056 0.0194 0.0194
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0315 0.1969 1
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0101 0.0505 0.1321
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0181 0.1051 0.275
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0315 0.1969 1
Entamoeba histolytica hypothetical protein 0.0154 0.0868 1
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0057 0.0204 0.0535
Entamoeba histolytica Ulp1 protease family, C-terminal catalytic domain containing protein 0.01 0.0495 0.5703
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0315 0.1969 1
Echinococcus multilocularis replication factor c subunit 1 0.0063 0.0239 0.0627
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0109 0.0554 0.2814
Schistosoma mansoni tar DNA-binding protein 0.0585 0.3821 1
Loa Loa (eye worm) glutaminase 2 0.0274 0.1685 0.1685
Brugia malayi N-terminal motif family protein 0.0185 0.1075 0.1075
Mycobacterium leprae ATP-dependent Clp protease proteolytic subunit 1 0.0109 0.0554 0.1819
Trichomonas vaginalis RNA polymerase II ctd phosphatase, putative 0.0063 0.0239 0.1421
Schistosoma mansoni tar DNA-binding protein 0.0585 0.3821 1
Plasmodium vivax replication factor C subunit 1, putative 0.0063 0.0239 0.1216
Brugia malayi glutaminase DH11.1 0.0274 0.1685 0.1685
Echinococcus granulosus nibrin 0.0063 0.0239 0.0627
Schistosoma mansoni family C48 unassigned peptidase (C48 family) 0.01 0.0495 0.1296
Trichomonas vaginalis glutaminase, putative 0.0274 0.1685 1
Schistosoma mansoni Smad4 0.0045 0.0121 0.0316
Schistosoma mansoni smad1 5 8 and 0.0101 0.0505 0.1321
Schistosoma mansoni glutaminase 0.0274 0.1685 0.441
Brugia malayi Smad1 0.0101 0.0505 0.0505
Toxoplasma gondii poly(ADP-ribose) polymerase catalytic domain-containing protein 0.0063 0.0239 0.1216
Brugia malayi MH1 domain containing protein 0.0101 0.0505 0.0505
Echinococcus granulosus Smad4 0.0101 0.0505 0.1321
Loa Loa (eye worm) hypothetical protein 0.0063 0.0239 0.0239
Echinococcus multilocularis mothers against decapentaplegic 6 0.0045 0.0121 0.0316
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0315 0.1969 1
Echinococcus multilocularis Smad4 0.0101 0.0505 0.1321
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0181 0.1051 0.1051
Brugia malayi MH1 domain containing protein 0.0101 0.0505 0.0505
Loa Loa (eye worm) MH2 domain-containing protein 0.0045 0.0121 0.0121
Loa Loa (eye worm) hypothetical protein 0.0181 0.1051 0.1051
Loa Loa (eye worm) hypothetical protein 0.0063 0.0239 0.0239
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0207 0.1225 0.57
Loa Loa (eye worm) glutaminase 0.0274 0.1685 0.1685
Plasmodium falciparum ataxin-2 like protein, putative 0.0128 0.0689 0.2597
Echinococcus granulosus sentrin specific protease 1 0.01 0.0495 0.1296
Schistosoma mansoni topbp1 0.0063 0.0239 0.0627
Echinococcus multilocularis GPCR, family 2 0.0181 0.1051 0.275
Loa Loa (eye worm) hypothetical protein 0.0128 0.0689 0.0689
Brugia malayi Probable ClpP-like protease 0.0315 0.1969 0.1969
Brugia malayi hypothetical protein 0.0083 0.0377 0.0377
Echinococcus granulosus mothers against decapentaplegic 5 0.0101 0.0505 0.1321
Toxoplasma gondii hypothetical protein 0.0109 0.0554 0.2814
Loa Loa (eye worm) TAR-binding protein 0.0585 0.3821 0.3821
Brugia malayi Pax transcription activation domain interacting protein 0.0063 0.0239 0.0239
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0185 0.1075 1
Schistosoma mansoni family C48 unassigned peptidase (C48 family) 0.01 0.0495 0.1296
Schistosoma mansoni topbp1 0.0063 0.0239 0.0627
Echinococcus granulosus mothers against decapentaplegic 6 0.0045 0.0121 0.0316
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0154 0.0868 0.2272
Loa Loa (eye worm) hypothetical protein 0.0315 0.1969 0.1969
Loa Loa (eye worm) hypothetical protein 0.0063 0.0239 0.0239
Schistosoma mansoni peptidase Clp (S14 family) 0.0315 0.1969 0.5153
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0315 0.1969 0.5153
Brugia malayi MH1 domain containing protein 0.0056 0.0194 0.0194
Entamoeba histolytica hypothetical protein 0.0154 0.0868 1
Trichomonas vaginalis conserved hypothetical protein 0.0063 0.0239 0.1421
Entamoeba histolytica hypothetical protein 0.0154 0.0868 1
Entamoeba histolytica hypothetical protein 0.0154 0.0868 1
Schistosoma mansoni tar DNA-binding protein 0.0585 0.3821 1
Trichomonas vaginalis conserved hypothetical protein 0.0063 0.0239 0.1421
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.0114 0.0299
Trypanosoma cruzi FHA domain containing protein, putative 0.0063 0.0239 0.3477
Loa Loa (eye worm) hypothetical protein 0.0045 0.0121 0.0121
Echinococcus multilocularis tar DNA binding protein 0.0585 0.3821 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0114 0.0299
Echinococcus multilocularis peptidase Clp (S14 family) 0.0207 0.1225 0.3207
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0207 0.1225 0.5
Schistosoma mansoni hypothetical protein 0.0154 0.0868 0.2272
Trichomonas vaginalis chromosome transmission fidelity factor, putative 0.0063 0.0239 0.1421
Schistosoma mansoni tar DNA-binding protein 0.0585 0.3821 1
Trypanosoma cruzi hypothetical protein, conserved 0.0063 0.0239 0.3477
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.0114 0.0299
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0315 0.1969 1
Trichomonas vaginalis conserved hypothetical protein 0.0063 0.0239 0.1421
Loa Loa (eye worm) hypothetical protein 0.0063 0.0239 0.0239
Brugia malayi MH2 domain containing protein 0.0101 0.0505 0.0505
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0181 0.1051 0.275
Loa Loa (eye worm) latrophilin receptor protein 2 0.0181 0.1051 0.1051
Brugia malayi topoisomerase 0.0063 0.0239 0.0239
Echinococcus multilocularis mothers against decapentaplegic 2 0.0045 0.0121 0.0316
Trypanosoma cruzi BRCA1 C Terminus (BRCT) domain containing protein, putative 0.0063 0.0239 0.3477
Mycobacterium ulcerans glutaminase 0.0274 0.1685 0.8358
Schistosoma mansoni smad1 5 8 and 0.0101 0.0505 0.1321
Loa Loa (eye worm) RNA binding protein 0.0585 0.3821 0.3821
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0315 0.1969 1
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0315 0.1969 1
Brugia malayi hypothetical protein 0.0063 0.0239 0.0239
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0057 0.0204 0.0535
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0181 0.1051 0.275
Trypanosoma brucei BRCA1 C Terminus (BRCT) domain containing protein, putative 0.0063 0.0239 0.3477
Brugia malayi latrophilin 2 splice variant baaae 0.0391 0.249 0.249
Toxoplasma gondii ATPase, AAA family protein 0.0063 0.0239 0.1216
Echinococcus granulosus smad 0.0101 0.0505 0.1321
Loa Loa (eye worm) MH1 domain-containing protein 0.0045 0.0121 0.0121
Loa Loa (eye worm) Smad1 0.0101 0.0505 0.0505
Entamoeba histolytica Activator 1 140 kDa subunit, putative 0.0063 0.0239 0.2758
Echinococcus multilocularis smad 0.0101 0.0505 0.1321
Echinococcus multilocularis mothers against decapentaplegic 5 0.0101 0.0505 0.1321
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0044 0.0114 0.0114
Loa Loa (eye worm) transcription factor SMAD2 0.1487 1 1
Schistosoma mansoni hypothetical protein 0.0181 0.1051 0.275
Brugia malayi hypothetical protein 0.0063 0.0239 0.0239
Toxoplasma gondii LsmAD domain-containing protein 0.0128 0.0689 0.3497
Loa Loa (eye worm) nuclear factor I 0.0056 0.0194 0.0194
Schistosoma mansoni hypothetical protein 0.0391 0.249 0.6517
Loa Loa (eye worm) hypothetical protein 0.0063 0.0239 0.0239
Schistosoma mansoni chromosome transmission fidelity factor 0.0063 0.0239 0.0627
Schistosoma mansoni hypothetical protein 0.0181 0.1051 0.275
Brugia malayi Ulp1 protease family, C-terminal catalytic domain containing protein 0.01 0.0495 0.0495
Echinococcus granulosus tar DNA binding protein 0.0585 0.3821 1
Schistosoma mansoni Smad4 0.0101 0.0505 0.1321
Brugia malayi MH2 domain containing protein 0.0101 0.0505 0.0505
Echinococcus multilocularis sentrin specific protease 1 0.01 0.0495 0.1296
Loa Loa (eye worm) MH2 domain-containing protein 0.1487 1 1
Loa Loa (eye worm) hypothetical protein 0.0056 0.0194 0.0194
Onchocerca volvulus 0.0063 0.0239 0.2228
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0114 0.0299
Brugia malayi ATP dependent DNA ligase C terminal region family protein 0.0063 0.0239 0.0239
Echinococcus granulosus GPCR family 2 0.0181 0.1051 0.275
Schistosoma mansoni smad 0.0101 0.0505 0.1321
Loa Loa (eye worm) hypothetical protein 0.0391 0.249 0.249
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0315 0.1969 0.5153
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0109 0.0554 0.1819
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0585 0.3821 0.3821
Brugia malayi RNA recognition motif domain containing protein 0.0585 0.3821 0.3821
Echinococcus multilocularis nibrin 0.0063 0.0239 0.0627
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.0114 0.0299
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0109 0.0554 0.1819
Trichomonas vaginalis replication factor C large subunit, putative 0.0063 0.0239 0.1421
Schistosoma mansoni hypothetical protein 0.0181 0.1051 0.275
Loa Loa (eye worm) hypothetical protein 0.0185 0.1075 0.1075
Plasmodium falciparum ataxin-2 like protein, putative 0.0128 0.0689 0.2597
Brugia malayi RNA binding protein 0.0585 0.3821 0.3821
Plasmodium falciparum sentrin-specific protease 1 0.01 0.0495 0.1479
Plasmodium vivax sentrin-specific protease 1, putative 0.01 0.0495 0.2515
Echinococcus granulosus peptidase Clp S14 family 0.0207 0.1225 0.3207
Schistosoma mansoni Smad4 0.0045 0.0121 0.0316
Brugia malayi TAR-binding protein 0.0585 0.3821 0.3821
Schistosoma mansoni hypothetical protein 0.0057 0.0204 0.0535
Loa Loa (eye worm) hypothetical protein 0.01 0.0495 0.0495
Brugia malayi MH2 domain containing protein 0.0045 0.0121 0.0121
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0315 0.1969 1
Trichomonas vaginalis chromosome transmission fidelity factor, putative 0.0063 0.0239 0.1421
Loa Loa (eye worm) MH2 domain-containing protein 0.0101 0.0505 0.0505
Echinococcus granulosus mothers against decapentaplegic 2 0.0045 0.0121 0.0316
Entamoeba histolytica hypothetical protein 0.0063 0.0239 0.2758
Giardia lamblia Replication factor C, subunit 1 0.0063 0.0239 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0128 0.0689 1
Echinococcus granulosus replication factor c subunit 1 0.0063 0.0239 0.0627
Schistosoma mansoni hypothetical protein 0.0181 0.1051 0.275
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0315 0.1969 1
Schistosoma mansoni smad1 5 8 and 0.0101 0.0505 0.1321
Plasmodium vivax ataxin-2 like protein, putative 0.0128 0.0689 0.3497
Toxoplasma gondii Ulp1 protease family, C-terminal catalytic domain-containing protein 0.01 0.0495 0.2515
Leishmania major hypothetical protein, conserved 0.0128 0.0689 1
Loa Loa (eye worm) hypothetical protein 0.0063 0.0239 0.0239
Trypanosoma cruzi hypothetical protein, conserved 0.0063 0.0239 0.3477
Brugia malayi Calcitonin receptor-like protein seb-1 0.0572 0.3731 0.3731
Brugia malayi mothers against decapentaplegic homolog 3 0.0045 0.0121 0.0121
Trichomonas vaginalis conserved hypothetical protein 0.0063 0.0239 0.1421
Brugia malayi Latrophilin receptor protein 2 0.0181 0.1051 0.1051
Trypanosoma cruzi PAB1-binding protein , putative 0.0128 0.0689 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0044 0.0114 0.0114
Schistosoma mansoni tar DNA-binding protein 0.0585 0.3821 1
Loa Loa (eye worm) hypothetical protein 0.0572 0.3731 0.3731
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0154 0.0868 0.2272
Schistosoma mansoni smad 0.0045 0.0121 0.0316
Brugia malayi hypothetical protein 0.0154 0.0868 0.0868
Echinococcus granulosus TGF beta signal transducer SmadC 0.0101 0.0505 0.1321
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0101 0.0505 0.1321
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0315 0.1969 1
Trichomonas vaginalis RNA polymerase II ctd phosphatase, putative 0.0063 0.0239 0.1421
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.0114 0.0299
Chlamydia trachomatis DNA ligase 0.0063 0.0239 0.1216
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0207 0.1225 0.5
Schistosoma mansoni transcription factor LCR-F1 0.0154 0.0868 0.2272

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 22.3872 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Kappa. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588638] ChEMBL. No reference
Potency (functional) 100 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

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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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