Detailed information for compound 1084519

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 462.301 | Formula: C24H20BFN2O4S
  • H donors: 3 H acceptors: 4 LogP: 4.36 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(cc1)CN1C(=O)S/C(=C\c2ccc(cc2)NCc2ccc(cc2)B(O)O)/C1=O
  • InChi: 1S/C24H20BFN2O4S/c26-20-9-3-18(4-10-20)15-28-23(29)22(33-24(28)30)13-16-5-11-21(12-6-16)27-14-17-1-7-19(8-2-17)25(31)32/h1-13,27,31-32H,14-15H2/b22-13-
  • InChiKey: AIDZXEMDYPDCTD-XKZIYDEJSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ectonucleotide pyrophosphatase/phosphodiesterase 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus ectonucleotide Get druggable targets OG5_127260 All targets in OG5_127260
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase Get druggable targets OG5_127260 All targets in OG5_127260
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase Get druggable targets OG5_127260 All targets in OG5_127260
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase Get druggable targets OG5_127260 All targets in OG5_127260
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase Get druggable targets OG5_127260 All targets in OG5_127260
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase Get druggable targets OG5_127260 All targets in OG5_127260
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase Get druggable targets OG5_127260 All targets in OG5_127260
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase Get druggable targets OG5_127260 All targets in OG5_127260
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase Get druggable targets OG5_127260 All targets in OG5_127260
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase Get druggable targets OG5_127260 All targets in OG5_127260
Candida albicans similar to human plasma membrane glycoprotein PCI Get druggable targets OG5_127260 All targets in OG5_127260
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127260 All targets in OG5_127260
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase Get druggable targets OG5_127260 All targets in OG5_127260
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase Get druggable targets OG5_127260 All targets in OG5_127260
Brugia malayi Type I phosphodiesterase / nucleotide pyrophosphatase family protein Get druggable targets OG5_127260 All targets in OG5_127260
Echinococcus multilocularis ectonucleotide Get druggable targets OG5_127260 All targets in OG5_127260
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase Get druggable targets OG5_127260 All targets in OG5_127260
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127260 All targets in OG5_127260
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127260 All targets in OG5_127260
Schistosoma japonicum ko:K01175 ENPP5, LOC481824; ectonucleotide pyrophosphatase/phosphodiesterase 5 (putative function) [EC:3.1.-.-], putative Get druggable targets OG5_127260 All targets in OG5_127260
Onchocerca volvulus Get druggable targets OG5_127260 All targets in OG5_127260
Candida albicans similar to human plasma membrane glycoprotein PCI Get druggable targets OG5_127260 All targets in OG5_127260
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase Get druggable targets OG5_127260 All targets in OG5_127260
Schistosoma japonicum Ectonucleotide pyrophosphatase/phosphodiesterase family member 5 precursor, putative Get druggable targets OG5_127260 All targets in OG5_127260
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase Get druggable targets OG5_127260 All targets in OG5_127260
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase Get druggable targets OG5_127260 All targets in OG5_127260
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127260 All targets in OG5_127260
Schistosoma japonicum Ectonucleotide pyrophosphatase/phosphodiesterase family member 5 precursor, putative Get druggable targets OG5_127260 All targets in OG5_127260
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase Get druggable targets OG5_127260 All targets in OG5_127260
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase Get druggable targets OG5_127260 All targets in OG5_127260
Onchocerca volvulus Get druggable targets OG5_127260 All targets in OG5_127260
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
Trichomonas vaginalis CAMK family protein kinase 0.009 0.2722 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.0244 0.0211
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.1016 0.3513
Trypanosoma brucei endonuclease G, putative 0.0024 0.0307 0.0888
Entamoeba histolytica acyl-coA synthetase, putative 0.0023 0.0244 0.0648
Echinococcus multilocularis peregrin 0.0028 0.0435 0.1349
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.1016 0.3513
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0023 0.0244 0.5
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0023 0.0244 1
Brugia malayi Bromodomain containing protein 0.0028 0.0435 0.0365
Onchocerca volvulus 0.004 0.0902 0.0674
Brugia malayi Thrombospondin type 1 domain containing protein 0.0087 0.2626 0.2573
Toxoplasma gondii PHD-finger domain-containing protein 0.0028 0.0435 1
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0244 0.0173
Echinococcus granulosus Endonuclease G 0.0024 0.0307 0.0876
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0244 0.0173
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.009 0.2722 0.2698
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0244 1
Brugia malayi jmjC domain containing protein 0.0034 0.0649 0.0582
Brugia malayi Type I phosphodiesterase / nucleotide pyrophosphatase family protein 0.004 0.0902 0.0836
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.0244 0.0648
Echinococcus granulosus PHD finger protein rhinoceros 0.0028 0.0435 0.1349
Schistosoma mansoni serine/threonine protein kinase 0.009 0.2722 1
Brugia malayi PHD-finger family protein 0.0028 0.0435 0.0365
Plasmodium falciparum phd finger protein, putative 0.0028 0.0435 1
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.004 0.0902 0.313
Schistosoma mansoni kinase 0.0046 0.1095 0.386
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.0244 0.0648
Loa Loa (eye worm) thrombospondin type 1 domain-containing protein 0.0087 0.2626 0.2601
Leishmania major endonuclease G, putative 0.0024 0.0307 0.0888
Trichomonas vaginalis CAMK family protein kinase 0.009 0.2722 1
Trypanosoma brucei endonuclease G, putative 0.0024 0.0307 0.0888
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0244 0.0173
Trichomonas vaginalis CAMK family protein kinase 0.009 0.2722 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0018 0.0072 0.5
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.004 0.0902 0.3088
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.0244 0.0648
Loa Loa (eye worm) hypothetical protein 0.0023 0.0244 0.0211
Schistosoma mansoni jumonji domain containing protein 0.0072 0.2071 0.7541
Onchocerca volvulus 0.004 0.0902 0.0674
Echinococcus granulosus ectonucleotide 0.0034 0.0668 0.2217
Echinococcus multilocularis lysine specific demethylase 5A 0.0034 0.0649 0.2149
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0023 0.0244 1
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0.0072 0.0954
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0017 0.0034 0.5
Trypanosoma brucei endonuclease G, putative 0.0024 0.0307 0.0888
Schistosoma mansoni jumonji/arid domain-containing protein 0.0034 0.0649 0.2179
Echinococcus granulosus peregrin 0.0028 0.0435 0.1349
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.1016 0.356
Toxoplasma gondii PHD-finger domain-containing protein 0.0028 0.0435 1
Brugia malayi endonuclease G, mitochondrial precursor 0.0024 0.0307 0.0237
Schistosoma mansoni hypothetical protein 0.0028 0.0435 0.1368
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0034 0.0668 0.2217
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.1016 0.356
Loa Loa (eye worm) hypothetical protein 0.0028 0.0435 0.0402
Trichomonas vaginalis CAMK family protein kinase 0.0045 0.1051 0.3695
Schistosoma mansoni endonuclease related 0.0024 0.0307 0.0888
Treponema pallidum exodeoxyribonuclease (exoA) 0.0018 0.0072 0.5
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.004 0.0902 0.3088
Loa Loa (eye worm) jmjC domain-containing protein 0.0034 0.0649 0.0618
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.004 0.0902 0.3088
Leishmania major DNA/RNA non-specific endonuclease-like protein 0.0024 0.0307 0.0888
Giardia lamblia Kinase, PLK 0.009 0.2722 1
Trichomonas vaginalis CAMK family protein kinase 0.009 0.2722 1
Echinococcus multilocularis Endonuclease G 0.0024 0.0307 0.0876
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.004 0.0902 0.3088
Loa Loa (eye worm) hypothetical protein 0.0023 0.0244 0.0211
Echinococcus multilocularis jumonji domain containing protein 0.0039 0.0835 0.2839
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.004 0.0902 0.3088
Loa Loa (eye worm) hypothetical protein 0.004 0.0902 0.0871
Loa Loa (eye worm) hypothetical protein 0.004 0.0902 0.0871
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0244 1
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0018 0.0072 0.1822
Trichomonas vaginalis CAMK family protein kinase 0.009 0.2722 1
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0017 0.0034 0.139
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.004 0.0902 0.313
Loa Loa (eye worm) hypothetical protein 0.0288 1 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.0668 0.0636
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0044 0.1016 0.0985
Entamoeba histolytica serine/threonine protein kinase, putative 0.009 0.2722 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.1016 0.3513
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.009 0.2722 1
Echinococcus granulosus jumonji domain containing protein 0.0039 0.0835 0.2839
Onchocerca volvulus Serine\/threonine kinase homolog 0.009 0.2722 0.254
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.004 0.0902 0.3088
Echinococcus multilocularis ectonucleotide 0.0034 0.0668 0.2217
Trichomonas vaginalis CAMK family protein kinase 0.009 0.2722 1
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.004 0.0902 0.313
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0044 0.1016 0.095
Trypanosoma cruzi DNA/RNA non-specific endonuclease protein-like, putative 0.0024 0.0307 0.0888
Schistosoma mansoni jumonji/arid domain-containing protein 0.0034 0.0649 0.2179
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0023 0.0244 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0057 0.1522 0.1493
Entamoeba histolytica acyl-CoA synthetase, putative 0.0023 0.0244 0.0648
Echinococcus multilocularis PHD finger protein rhinoceros 0.0028 0.0435 0.1349
Toxoplasma gondii DNA/RNA non-specific endonuclease 0.0024 0.0307 0.6492
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0023 0.0244 1
Trichomonas vaginalis CAMK family protein kinase 0.0045 0.1051 0.3695
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0034 0.0668 0.2217
Echinococcus granulosus lysine specific demethylase 5A 0.0034 0.0649 0.2149
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0023 0.0244 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0244 1
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0018 0.0072 0.2958
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0023 0.0244 0.5
Trypanosoma cruzi endonuclease G, putative 0.0024 0.0307 0.0888
Trypanosoma cruzi polo-like protein kinase, putative 0.009 0.2722 1
Trichomonas vaginalis CAMK family protein kinase 0.009 0.2722 1
Onchocerca volvulus 0.0288 1 1
Brugia malayi serine/threonine-protein kinase plk-2 0.009 0.2722 0.2669
Brugia malayi jmjC domain containing protein 0.0091 0.2758 0.2706
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.004 0.0902 0.3088
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0023 0.0244 1
Loa Loa (eye worm) hypothetical protein 0.004 0.0902 0.0871
Plasmodium vivax hypothetical protein, conserved 0.0028 0.0435 1
Loa Loa (eye worm) hypothetical protein 0.0048 0.1164 0.1134
Echinococcus granulosus serine:threonine protein kinase PLK1 0.009 0.2722 0.9866
Onchocerca volvulus Alhambra homolog 0.0028 0.0435 0.0196
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.1016 0.356
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0091 0.2758 1
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.004 0.0902 0.3088
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0091 0.2758 1
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.004 0.0902 0.3088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.1016 0.3513
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0028 0.0435 0.1368
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.004 0.0902 0.313
Trypanosoma cruzi endonuclease G, putative 0.0024 0.0307 0.0888
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0018 0.0072 0.0038
Onchocerca volvulus 0.0087 0.2626 0.2442
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.009 0.2722 0.9866
Trypanosoma cruzi polo-like protein kinase, putative 0.009 0.2722 1
Trypanosoma brucei polo-like protein kinase 0.009 0.2722 1
Giardia lamblia PHD finger protein 15 0.0028 0.0435 0.1368
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0.0072 0.0954
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.004 0.0902 0.3088
Loa Loa (eye worm) PHD-finger family protein 0.0028 0.0435 0.0402
Mycobacterium ulcerans hypothetical protein 0.0023 0.0244 1
Entamoeba histolytica acyl-CoA synthetase, putative 0.0023 0.0244 0.0648
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.004 0.0902 0.3088
Schistosoma mansoni hypothetical protein 0.0087 0.2626 0.9637
Trypanosoma cruzi DNA/RNA non-specific endonuclease protein-like, putative 0.0024 0.0307 0.0888

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 8.3 nM Inhibition of 6x-histidine-tagged human recombinant ATX expressed in HEK293 cells assessed as choline release using lysophosphatidylcholine as substrate after 4 hrs by choline release assay ChEMBL. 21615078

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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