Detailed information for compound 1401308

Basic information

Technical information
  • TDR Targets ID: 1401308
  • Name: methyl 4-[[2-(7,8-dimethoxyphthalazin-1-yl)su lfanylacetyl]amino]benzoate
  • MW: 413.447 | Formula: C20H19N3O5S
  • H donors: 1 H acceptors: 4 LogP: 2.64 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)c1ccc(cc1)NC(=O)CSc1nncc2c1c(OC)c(cc2)OC
  • InChi: 1S/C20H19N3O5S/c1-26-15-9-6-13-10-21-23-19(17(13)18(15)27-2)29-11-16(24)22-14-7-4-12(5-8-14)20(25)28-3/h4-10H,11H2,1-3H3,(H,22,24)
  • InChiKey: BLHYKQNIPXYPPI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-[[2-[(7,8-dimethoxy-1-phthalazinyl)thio]-1-oxoethyl]amino]benzoic acid methyl ester
  • 4-[[2-[(7,8-dimethoxyphthalazin-1-yl)thio]acetyl]amino]benzoic acid methyl ester
  • methyl 4-[2-(7,8-dimethoxyphthalazin-1-yl)sulfanylethanoylamino]benzoate
  • SMR000219089
  • ZINC02247035
  • STOCK3S-77690
  • 4-[2-(7,8-Dimethoxy-phthalazin-1-ylsulfanyl)-acetylamino]-benzoic acid methyl ester
  • MLS000590659

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens l(3)mbt-like 1 (Drosophila) Starlite/ChEMBL No references
Rattus norvegicus Inositol monophosphatase 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni inositol monophosphatase Get druggable targets OG5_126810 All targets in OG5_126810
Trichomonas vaginalis inositol monophosphatase, putative Get druggable targets OG5_126810 All targets in OG5_126810
Schistosoma japonicum Lethal(3)malignant brain tumor-like 4 protein, putative Get druggable targets OG5_130415 All targets in OG5_130415
Schistosoma mansoni inositol monophosphatase Get druggable targets OG5_126810 All targets in OG5_126810
Echinococcus multilocularis endonuclease exonuclease phosphatase Get druggable targets OG5_130415 All targets in OG5_130415
Mycobacterium ulcerans extragenic suppressor protein SuhB Get druggable targets OG5_126810 All targets in OG5_126810
Trichomonas vaginalis myo inositol monophosphatase, putative Get druggable targets OG5_126810 All targets in OG5_126810
Leishmania donovani myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Echinococcus multilocularis inositol monophosphatase 1 Get druggable targets OG5_126810 All targets in OG5_126810
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase Get druggable targets OG5_126810 All targets in OG5_126810
Trypanosoma brucei gambiense inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Trichomonas vaginalis myo inositol monophosphatase, putative Get druggable targets OG5_126810 All targets in OG5_126810
Echinococcus granulosus inositol monophosphatase 1 Get druggable targets OG5_126810 All targets in OG5_126810
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative Get druggable targets OG5_126810 All targets in OG5_126810
Echinococcus granulosus endonuclease exonuclease phosphatase Get druggable targets OG5_130415 All targets in OG5_130415
Loa Loa (eye worm) inositol-1 Get druggable targets OG5_126810 All targets in OG5_126810
Schistosoma japonicum ko:K01092 myo-inositol-1(or 4)-monophosphatase [EC3.1.3.25], putative Get druggable targets OG5_126810 All targets in OG5_126810
Leishmania mexicana myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Neospora caninum hypothetical protein Get druggable targets OG5_126810 All targets in OG5_126810
Leishmania infantum myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Leishmania braziliensis myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). Get druggable targets OG5_126810 All targets in OG5_126810
Trypanosoma congolense inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Schistosoma mansoni hypothetical protein Get druggable targets OG5_130415 All targets in OG5_130415
Brugia malayi Inositol-1 Get druggable targets OG5_126810 All targets in OG5_126810
Entamoeba histolytica myo-inositol monophosphatase, putative Get druggable targets OG5_126810 All targets in OG5_126810
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB Get druggable targets OG5_126810 All targets in OG5_126810
Schistosoma japonicum Lethal(3)malignant brain tumor-like 3 protein, putative Get druggable targets OG5_130415 All targets in OG5_130415
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trichomonas vaginalis inositol monophosphatase, putative Inositol monophosphatase 1   277 aa 268 aa 22.4 %
Dictyostelium discoideum 3',5'-bisphosphate nucleotidase 1 Inositol monophosphatase 1   277 aa 275 aa 22.2 %
Dictyostelium discoideum 3',5'-bisphosphate nucleotidase Inositol monophosphatase 1   277 aa 230 aa 25.2 %
Onchocerca volvulus Inositol monophosphatase 1   277 aa 238 aa 22.7 %
Entamoeba histolytica 3(2),5-bisphosphate nucleotidase, putative Inositol monophosphatase 1   277 aa 287 aa 22.3 %
Trypanosoma cruzi myo-inositol-1 phosphatase, putative Inositol monophosphatase 1   277 aa 284 aa 30.6 %
Entamoeba histolytica 3(2),5-bisphosphate nucleotidase, putative Inositol monophosphatase 1   277 aa 263 aa 24.0 %
Candida albicans one of two closely related genes similar to S. cerevisiae MET22/HAL2 (YOL064C) bisphosphate-3'-nucleotidase, implicated in salt Inositol monophosphatase 1   277 aa 300 aa 22.0 %
Trichomonas vaginalis myo inositol monophosphatase, putative Inositol monophosphatase 1   277 aa 276 aa 21.4 %
Brugia malayi Inositol monophosphatase family protein Inositol monophosphatase 1   277 aa 238 aa 21.8 %
Onchocerca volvulus Putative 28S ribosomal protein S10, mitochondrial Inositol monophosphatase 1   277 aa 271 aa 46.1 %
Trypanosoma congolense inositol-1(or 4)-monophosphatase, putative Inositol monophosphatase 1   277 aa 304 aa 28.9 %
Loa Loa (eye worm) hypothetical protein Inositol monophosphatase 1   277 aa 298 aa 23.8 %
Onchocerca volvulus Putative trans-2-enoyl-CoA reductase 1, mitochondrial Inositol monophosphatase 1   277 aa 278 aa 23.0 %
Trypanosoma brucei gambiense inositol-1(or 4)-monophosphatase, putative Inositol monophosphatase 1   277 aa 309 aa 27.8 %
Candida albicans one of two closely related genes similar to S. cerevisiae MET22/HAL2 (YOL064C) bisphosphate-3'-nucleotidase, implicated in salt Inositol monophosphatase 1   277 aa 306 aa 22.5 %
Trypanosoma brucei inositol-1(or 4)-monophosphatase, putative Inositol monophosphatase 1   277 aa 304 aa 27.3 %
Trichomonas vaginalis diphosphonucleoside phosphohydrolase, putative Inositol monophosphatase 1   277 aa 263 aa 21.7 %
Schistosoma japonicum ko:K01082 3'(2'), 5'-bisphosphate nucleotidase [EC3.1.3.7], putative Inositol monophosphatase 1   277 aa 275 aa 21.5 %
Trichomonas vaginalis inositol monophosphatase, putative Inositol monophosphatase 1   277 aa 258 aa 21.7 %
Schistosoma mansoni pap-inositol-14-phosphatase Inositol monophosphatase 1   277 aa 279 aa 22.9 %
Candida albicans one of two closely related genes similar to S. cerevisiae MET22/HAL2 (YOL064C) bisphosphate-3'-nucleotidase, implicated in salt Inositol monophosphatase 1   277 aa 307 aa 22.5 %
Trypanosoma cruzi inositol polyphosphate 1-phosphatase, putative Inositol monophosphatase 1   277 aa 291 aa 23.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0028 0.0568 0.5326
Onchocerca volvulus 0.0058 0.1446 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0017 0.0263 0.2472
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.1156 0.1794
Echinococcus granulosus geminin 0.0177 0.4927 0.7697
Schistosoma mansoni myelin transcription factor 1 myt1 0.0066 0.1679 0.1671
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0045 0.1066 0.5
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0045 0.1066 0.5
Onchocerca volvulus 0.0045 0.1082 0.6274
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0021 0.0372 0.3492
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0026 0.052 0.5602
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0025 0.0497 0.5352
Loa Loa (eye worm) acyl carrier protein 0.0012 0.0111 0.0298
Mycobacterium ulcerans thioesterase 0.0022 0.0394 0.3697
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0026 0.052 0.1507
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0015 0.0193 0.2078
Trichomonas vaginalis inositol monophosphatase, putative 0.0045 0.1066 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0048 0.1156 0.338
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0028 0.0568 0.6109
Brugia malayi mbt repeat family protein 0.0058 0.1446 0.4235
Echinococcus granulosus histone acetyltransferase MYST2 0.0066 0.1679 0.2613
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0227 0.6399 1
Schistosoma mansoni hypothetical protein 0.0177 0.4927 0.4922
Loa Loa (eye worm) hypothetical protein 0.0044 0.1036 0.3028
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.1156 0.1794
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.1156 0.1147
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0028 0.0568 0.5326
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0022 0.0394 0.424
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0039 0.0896 0.9641
Mycobacterium ulcerans Type I modular polyketide synthase 0.0026 0.052 0.4884
Echinococcus granulosus inositol monophosphatase 1 0.0045 0.1066 0.1653
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.004 0.0929 1
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0471 0.136
Loa Loa (eye worm) mbt repeat family protein 0.0058 0.1446 0.4235
Loa Loa (eye worm) transcription factor SMAD2 0.0124 0.3401 1
Mycobacterium ulcerans Type I modular polyketide synthase 0.0026 0.052 0.4884
Schistosoma mansoni sex comb on midleg homolog 0.0058 0.1446 0.1438
Mycobacterium ulcerans polyketide synthase 0.0026 0.052 0.4884
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0045 0.1066 1
Mycobacterium ulcerans polyketide synthase Pks9 0.0017 0.0263 0.2472
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0049 0.12 0.351
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0066 0.1679 0.4923
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0026 0.052 0.5602
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0017 0.0254 0.1181
Echinococcus granulosus SAM and MBT domain containing protein 0.0058 0.1446 0.2248
Loa Loa (eye worm) MH2 domain-containing protein 0.0124 0.3401 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0048 0.1156 0.338
Toxoplasma gondii type I fatty acid synthase, putative 0.0028 0.0568 0.4589
Mycobacterium ulcerans polyketide synthase 0.0028 0.0568 0.5326
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0024 0.0471 0.136
Mycobacterium tuberculosis Probable thioesterase TesA 0.0022 0.0394 0.424
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0066 0.1679 0.2613
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0045 0.1066 0.5
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0058 0.1446 1
Schistosoma mansoni inositol monophosphatase 0.0045 0.1066 0.1057
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0024 0.0471 0.5065
Schistosoma mansoni sex comb on midleg homolog 0.0058 0.1446 0.1438
Mycobacterium ulcerans Type I modular polyketide synthase 0.0026 0.052 0.4884
Toxoplasma gondii type I fatty acid synthase, putative 0.0018 0.0302 0.1702
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0028 0.0568 0.6109
Loa Loa (eye worm) hypothetical protein 0.0058 0.1446 0.4235
Loa Loa (eye worm) hypothetical protein 0.0015 0.0187 0.0523
Loa Loa (eye worm) fatty acid synthase 0.0026 0.051 0.1477
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.1156 0.1147
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0017 0.0263 0.2835
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0045 0.1066 0.5
Echinococcus multilocularis histone acetyltransferase MYST2 0.0066 0.1679 0.2613
Echinococcus multilocularis inositol monophosphatase 1 0.0045 0.1066 0.1653
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0025 0.0497 0.5352
Onchocerca volvulus Fatty acid synthase homolog 0.0047 0.113 0.6757
Brugia malayi MH2 domain containing protein 0.0124 0.3401 1
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0045 0.1066 0.5
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0028 0.0568 0.6109
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0021 0.0372 0.3492
Brugia malayi mbt repeat family protein 0.0058 0.1446 0.4235
Echinococcus multilocularis geminin 0.0177 0.4927 0.7697
Echinococcus multilocularis polycomb protein SCMH1 0.0058 0.1446 0.2248
Loa Loa (eye worm) hypothetical protein 0.0066 0.1679 0.4923
Echinococcus granulosus polycomb protein SCMH1 0.0058 0.1446 0.2248
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0045 0.1066 1
Mycobacterium ulcerans polyketide synthase Pks13 0.0039 0.0896 0.8405
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0021 0.0372 0.4006
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0039 0.0896 0.9641
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0045 0.1066 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.1156 0.1794
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.1156 0.1147
Echinococcus multilocularis SAM and MBT domain containing protein 0.0058 0.1446 0.2248
Loa Loa (eye worm) MBCTL1 0.0066 0.1679 0.4923
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.001 0.0068 0.0737
Mycobacterium leprae Probable polyketide synthase Pks1 0.0028 0.0568 0.6109
Loa Loa (eye worm) inositol-1 0.0045 0.1066 0.3114
Schistosoma mansoni inositol monophosphatase 0.0045 0.1066 0.1057
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0026 0.052 0.5602
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0028 0.0568 0.6109
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0066 0.1679 0.2613
Mycobacterium leprae Polyketide synthase Pks13 0.0039 0.0896 0.9641
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0026 0.052 0.5602
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0026 0.052 0.4884
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0019 0.0307 0.3302
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0045 0.1066 0.5
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0009 0.0023 0.0242
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0227 0.6399 1
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.004 0.0929 1
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0021 0.0382 0.4114
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0045 0.1066 0.5
Schistosoma mansoni hypothetical protein 0.0177 0.4927 0.4922
Brugia malayi Inositol-1 0.0045 0.1066 0.3114
Mycobacterium ulcerans thioesterase TesA 0.0022 0.0394 0.3697
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0026 0.052 0.5602
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0028 0.0568 0.6109
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.1156 0.1794
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0058 0.1446 0.1438

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 3.9811 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)] ChEMBL. No reference
Potency (functional) = 11.2202 um PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ] 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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