Detailed information for compound 1565628

Basic information

Technical information
  • TDR Targets ID: 1565628
  • Name: N-[3-[(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl) -methylamino]propyl]-1,3-benzodioxole-5-carbo xamide
  • MW: 386.428 | Formula: C17H18N6O3S
  • H donors: 1 H acceptors: 4 LogP: 2.44 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN(c1snc(n1)n1cncc1)CCCNC(=O)c1ccc2c(c1)OCO2
  • InChi: 1S/C17H18N6O3S/c1-22(17-20-16(21-27-17)23-8-6-18-10-23)7-2-5-19-15(24)12-3-4-13-14(9-12)26-11-25-13/h3-4,6,8-10H,2,5,7,11H2,1H3,(H,19,24)
  • InChiKey: KCGXTKSYTUDQLC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[3-[(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-methyl-amino]propyl]-1,3-benzodioxole-5-carboxamide
  • N-[3-[[3-(1-imidazolyl)-1,2,4-thiadiazol-5-yl]-methylamino]propyl]-1,3-benzodioxole-5-carboxamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nitric oxide synthase 2, inducible Starlite/ChEMBL References

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
Trypanosoma cruzi lanosterol synthase, putative 0.0151 0.1081 0.1078
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.0243 1
Trypanosoma cruzi 3-Beta-hydroxysteroid-delta(8), delta(7)-isomerase, putative 0.0282 0.2272 0.227
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0182 0.1361 0.2955
Schistosoma mansoni myelin transcription factor 1 myt1 0.0052 0.0187 0.0814
Echinococcus multilocularis inositol monophosphatase 1 0.0036 0.0034 0.0045
Brugia malayi mbt repeat family protein 0.0046 0.0129 0.0126
Loa Loa (eye worm) inositol-1 0.0036 0.0034 0.0031
Loa Loa (eye worm) mbt repeat family protein 0.0046 0.0129 0.0126
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0036 0.0034 1
Onchocerca volvulus 0.0282 0.2272 1
Leishmania major hypothetical protein, conserved 0.0282 0.2272 0.227
Trypanosoma brucei C-14 sterol reductase, putative 0.0093 0.0558 0.0555
Brugia malayi hypothetical protein 0.0035 0.0026 0.0023
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0059 0.0243 0.024
Trypanosoma cruzi sterol 24-c-methyltransferase, putative 0.0374 0.3111 0.3109
Trypanosoma brucei Emopamil binding protein, putative 0.0282 0.2272 0.227
Trypanosoma cruzi sterol 24-c-methyltransferase, putative 0.0374 0.3111 0.3109
Trypanosoma brucei C-8 sterol isomerase, putative 0.1132 1 1
Trichomonas vaginalis inositol monophosphatase, putative 0.0036 0.0034 1
Schistosoma mansoni inositol monophosphatase 0.0036 0.0034 0.0137
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.0243 1
Echinococcus multilocularis SAM and MBT domain containing protein 0.0046 0.0129 0.0184
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0182 0.1361 0.1988
Trypanosoma cruzi lanosterol synthase, putative 0.0151 0.1081 0.1078
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.0026 0.0049
Leishmania major sterol 24-c-methyltransferase, putative 0.0374 0.3111 0.3109
Brugia malayi Inositol-1 0.0036 0.0034 0.0031
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0052 0.0187 0.0184
Schistosoma mansoni sex comb on midleg homolog 0.0046 0.0129 0.0557
Leishmania major C-14 sterol reductase, putative 0.0093 0.0558 0.0555
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0059 0.0243 0.5183
Leishmania major C-8 sterol isomerase-like protein 0.1132 1 1
Leishmania major lanosterol synthase, putative 0.013 0.0893 0.089
Schistosoma mansoni Lamin B receptor (ERG24) 0.0093 0.0558 0.2464
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0032 0 0.5
Trypanosoma cruzi sterol 24-c-methyltransferase, putative 0.0374 0.3111 0.3109
Trypanosoma cruzi Emopamil binding protein, putative 0.0282 0.2272 0.227
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0538 0.4597 0.6728
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.0026 0.01
Trypanosoma cruzi sterol C-24 reductase, putative 0.0049 0.0151 0.0148
Loa Loa (eye worm) hypothetical protein 0.0182 0.1367 0.1365
Echinococcus granulosus polycomb protein SCMH1 0.0046 0.0129 0.0273
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0036 0.0034 1
Toxoplasma gondii aldehyde dehydrogenase 0.0059 0.0243 1
Trypanosoma cruzi C-14 sterol reductase, putative 0.0093 0.0558 0.0555
Echinococcus granulosus lamin b receptor 0.0093 0.0558 0.1209
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0036 0.0034 0.5
Trypanosoma cruzi sterol C-24 reductase, putative 0.0049 0.0151 0.0148
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0036 0.0034 0.1291
Loa Loa (eye worm) hypothetical protein 0.0049 0.0151 0.0148
Echinococcus multilocularis histone acetyltransferase MYST2 0.0052 0.0187 0.0269
Loa Loa (eye worm) MBCTL1 0.0052 0.0187 0.0184
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0032 0.0003 0.5
Echinococcus multilocularis polycomb protein SCMH1 0.0046 0.0129 0.0184
Trypanosoma brucei Sterol methyltransferase, putative 0.0374 0.3111 0.3109
Trypanosoma brucei sterol 24-c-methyltransferase, putative 0.0374 0.3111 0.3109
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0783 0.6832 1
Loa Loa (eye worm) hypothetical protein 0.0046 0.0129 0.0126
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0034 0.0031
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0059 0.0243 0.0522
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0034 0.0031
Schistosoma mansoni hypothetical protein 0.028 0.2256 1
Trypanosoma brucei sterol 24-c-methyltransferase, putative 0.0195 0.1483 0.1481
Mycobacterium tuberculosis Halimadienyl diphosphate synthase 0.0083 0.0469 1
Schistosoma mansoni sex comb on midleg homolog 0.0046 0.0129 0.0557
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.0243 0.1065
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.0026 0.0033
Echinococcus granulosus histone acetyltransferase MYST2 0.0052 0.0187 0.0399
Echinococcus multilocularis lamin b receptor 0.0093 0.0558 0.0813
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0034 0.0031
Trypanosoma cruzi Emopamil binding protein, putative 0.0282 0.2272 0.227
Leishmania major sterol 24-c-methyltransferase, putative 0.0374 0.3111 0.3109
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.0243 0.1065
Plasmodium falciparum nitric oxide synthase, putative 0.0032 0.0003 0.5
Trypanosoma cruzi C-8 sterol isomerase, putative 0.1132 1 1
Brugia malayi S-adenosyl-methionine cycloartenol-C24-methyltransferase 0.0182 0.1367 0.1365
Brugia malayi mbt repeat family protein 0.0046 0.0129 0.0126
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.0243 1
Loa Loa (eye worm) hypothetical protein 0.0579 0.4969 0.4968
Trypanosoma cruzi 3-Beta-hydroxysteroid-delta(8), delta(7)-isomerase, putative 0.0282 0.2272 0.227
Schistosoma mansoni inositol monophosphatase 0.0036 0.0034 0.0137
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0034 0.0031
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0036 0.0034 1
Trypanosoma brucei lanosterol synthase 0.0151 0.1081 0.1078
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0052 0.0187 0.0269
Echinococcus granulosus tm gpcr rhodopsin 0.0538 0.4597 1
Leishmania major 3-Beta-hydroxysteroid-delta(8), delta(7)-isomerase, putative 0.0282 0.2272 0.227
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0052 0.0187 0.0399
Loa Loa (eye worm) hypothetical protein 0.1132 1 1
Schistosoma mansoni hypothetical protein 0.0035 0.0026 0.01
Echinococcus granulosus SAM and MBT domain containing protein 0.0046 0.0129 0.0273
Trypanosoma cruzi C-14 sterol reductase, putative 0.0093 0.0558 0.0555
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0059 0.0243 0.0351
Trypanosoma brucei sterol 24-c-methyltransferase, putative 0.0374 0.3111 0.3109
Leishmania major sterol C-24 reductase, putative 0.0049 0.0151 0.0148
Loa Loa (eye worm) hypothetical protein 0.0052 0.0187 0.0184
Echinococcus granulosus inositol monophosphatase 1 0.0036 0.0034 0.0067
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0046 0.0129 0.0557

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 6.3 uM Inhibition of human iNOS expressed in human HEK293 cells assessed as nitrite accumulation after 18 hrs by 2,3-diaminonapthalene assay ChEMBL. 21986586
EC50 (binding) > 100 uM Inhibition of human nNOS expressed in HEK293 cells assessed as inhibition ionomycin-induced nitric oxide production incubated for 24 hrs measured after 18 hrs of ionomycin challenge by 2,3-diaminonaphthalene assay ChEMBL. 21986586
EC50 (binding) > 100 uM Inhibition of human eNOS expressed in HEK293 cells assessed as inhibition A23187-induced nitric oxide production incubated for 24 hrs measured after 18 hrs of A23187 challenge by 2,3-diaminonaphthalene assay ChEMBL. 21986586
Inhibition (binding) < 50 % Inhibition of human nNOS expressed in HEK293 cells assessed as inhibition ionomycin-induced nitric oxide production at 100 uM incubated for 24 hrs measured after 18 hrs of ionomycin challenge by 2,3-diaminonaphthalene assay ChEMBL. 21986586
Inhibition (binding) < 50 % Inhibition of human eNOS expressed in HEK293 cells assessed as inhibition A23187-induced nitric oxide production at 100 uM incubated for 24 hrs measured after 18 hrs of A23187 challenge by 2,3-diaminonaphthalene assay ChEMBL. 21986586

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

1 literature reference was collected for this gene.

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