Detailed information for compound 1737315

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 424.92 | Formula: C24H25ClN2O3
  • H donors: 2 H acceptors: 0 LogP: 5.34 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: NCCc1c[nH]c2c1cc(OCCOc1ccc(cc1)Oc1ccccc1)cc2.Cl
  • InChi: 1S/C24H24N2O3.ClH/c25-13-12-18-17-26-24-11-10-22(16-23(18)24)28-15-14-27-19-6-8-21(9-7-19)29-20-4-2-1-3-5-20;/h1-11,16-17,26H,12-15,25H2;1H
  • InChiKey: IJFIYHRPOLPCNP-UHFFFAOYSA-N  

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 phospholipase A2, group IIA (platelets, synovial fluid) Starlite/ChEMBL References
Homo sapiens leukotriene A4 hydrolase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus leukotriene A 4 hydrolase Get druggable targets OG5_129538 All targets in OG5_129538
Loa Loa (eye worm) leukotriene A4 hydrolase Get druggable targets OG5_129538 All targets in OG5_129538
Candida albicans leukotriene A4 hydrolase/leucyl aminopeptidase Get druggable targets OG5_129538 All targets in OG5_129538
Schistosoma mansoni leukotriene A4 hydrolase (M01 family) Get druggable targets OG5_129538 All targets in OG5_129538
Echinococcus multilocularis leukotriene A 4 hydrolase Get druggable targets OG5_129538 All targets in OG5_129538
Schistosoma japonicum ko:K01254 leukotriene-A4 hydrolase [EC3.3.2.6], putative Get druggable targets OG5_129538 All targets in OG5_129538
Candida albicans leukotriene A4 hydrolase/leucyl aminopeptidase Get druggable targets OG5_129538 All targets in OG5_129538

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 leukotriene A4 hydrolase 611 aa 508 aa 22.8 %
Brugia malayi Phospholipase A2 family protein phospholipase A2, group IIA (platelets, synovial fluid) 144 aa 125 aa 28.0 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Schistosoma mansoni leukotriene A4 hydrolase (M01 family) 0.0279 0.7876 1
Brugia malayi RNA binding protein 0.0073 0.1625 0.2406
Schistosoma mansoni zinc finger protein 0.0027 0.0213 0.0271
Entamoeba histolytica hypothetical protein 0.0042 0.0664 0.8473
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0052 0.098 1
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0052 0.098 0.8756
Schistosoma mansoni hypothetical protein 0.0024 0.0126 0.016
Trichomonas vaginalis alpha-glucosidase, putative 0.0042 0.067 0.6625
Trypanosoma cruzi hypothetical protein, conserved 0.0042 0.067 0.0612
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0052 0.098 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.0597 0.0759
Brugia malayi PHD-finger family protein 0.0033 0.04 0.0522
Schistosoma mansoni bromodomain containing protein 0.0077 0.1747 0.2218
Trichomonas vaginalis sucrase-isomaltase, putative 0.0042 0.067 0.6625
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0052 0.098 0.8756
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0049 0.0892 0.0835
Trypanosoma brucei glucosidase, putative 0.0042 0.067 0.0612
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0049 0.0892 0.0835
Loa Loa (eye worm) hypothetical protein 0.0044 0.0748 0.095
Plasmodium falciparum histone acetyltransferase GCN5 0.0045 0.0773 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.1007 0.1278
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0042 0.067 0.8559
Echinococcus multilocularis muscleblind protein 1 0.0172 0.4644 0.5896
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.017 0.4571 0.5804
Brugia malayi Bromodomain containing protein 0.0091 0.2158 0.3228
Trichomonas vaginalis alpha-glucosidase, putative 0.0042 0.067 0.6625
Trichomonas vaginalis alpha-glucosidase, putative 0.0042 0.067 0.6625
Echinococcus multilocularis leucine rich repeat serine:threonine protein 0.0235 0.6557 0.8325
Echinococcus multilocularis lysosomal alpha glucosidase 0.0188 0.5119 0.65
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0165 0.4417 0.4383
Entamoeba histolytica hypothetical protein 0.0042 0.0664 0.8473
Loa Loa (eye worm) hypothetical protein 0.0053 0.1023 0.1299
Loa Loa (eye worm) RNA binding protein 0.0073 0.1625 0.2063
Schistosoma mansoni alpha glucosidase 0.0042 0.067 0.0851
Onchocerca volvulus Phospholipase A2 homolog 0.0111 0.2778 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0073 0.1621 0.2058
Schistosoma mansoni hypothetical protein 0.0042 0.0664 0.0843
Loa Loa (eye worm) TKL/LRRK protein kinase 0.0235 0.6557 0.8325
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0041 0.0662 0.0841
Mycobacterium tuberculosis Conserved hypothetical protein 0.0184 0.4984 1
Loa Loa (eye worm) TAR-binding protein 0.0073 0.1625 0.2063
Brugia malayi RNA recognition motif domain containing protein 0.0073 0.1625 0.2406
Brugia malayi latrophilin 2 splice variant baaae 0.0039 0.0597 0.0825
Loa Loa (eye worm) hypothetical protein 0.0051 0.0956 0.1214
Entamoeba histolytica hypothetical protein 0.0042 0.0664 0.8473
Brugia malayi Muscleblind-like protein 0.0172 0.4644 0.7055
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0165 0.4417 0.4383
Loa Loa (eye worm) hypothetical protein 0.0172 0.4644 0.5896
Trichomonas vaginalis alpha-glucosidase, putative 0.0042 0.067 0.6625
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0049 0.0892 0.0835
Loa Loa (eye worm) hypothetical protein 0.0111 0.2778 0.3527
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0058 0.1151 0.1677
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0058 0.1151 0.1461
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0042 0.0664 0.0843
Loa Loa (eye worm) hypothetical protein 0.0058 0.1151 0.1461
Echinococcus granulosus tar DNA binding protein 0.0073 0.1625 0.2063
Loa Loa (eye worm) hypothetical protein 0.0111 0.2778 0.3527
Schistosoma mansoni alpha-glucosidase 0.0162 0.4323 0.5489
Echinococcus granulosus histone acetyltransferase KAT2B 0.0052 0.098 0.1245
Onchocerca volvulus Phospholipase A2 homolog 0.0111 0.2778 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0041 0.0662 0.0841
Schistosoma mansoni tar DNA-binding protein 0.0073 0.1625 0.2063
Echinococcus granulosus fetal alzheimer antigen falz 0.0026 0.0193 0.0245
Mycobacterium ulcerans hypothetical protein 0.0184 0.4984 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0058 0.1151 0.1677
Brugia malayi hypothetical protein 0.0128 0.3298 0.4982
Brugia malayi Protein kinase domain containing protein 0.0235 0.6557 1
Loa Loa (eye worm) hypothetical protein 0.0172 0.4644 0.5896
Loa Loa (eye worm) PHD-finger family protein 0.0024 0.0126 0.016
Brugia malayi acetyltransferase, GNAT family protein 0.017 0.4571 0.6943
Trichomonas vaginalis maltase-glucoamylase, putative 0.0042 0.067 0.6625
Giardia lamblia Histone acetyltransferase GCN5 0.0045 0.0773 1
Echinococcus multilocularis tar DNA binding protein 0.0073 0.1625 0.2063
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.017 0.4571 0.5804
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0188 0.5119 0.65
Schistosoma mansoni tar DNA-binding protein 0.0073 0.1625 0.2063
Echinococcus granulosus muscleblind protein 0.0172 0.4644 0.5896
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0049 0.0892 0.0835
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0026 0.0193 0.0245
Schistosoma mansoni tar DNA-binding protein 0.0073 0.1625 0.2063
Loa Loa (eye worm) hypothetical protein 0.0082 0.1883 0.2391
Brugia malayi Bromodomain containing protein 0.0048 0.087 0.1245
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0042 0.0664 0.0843
Echinococcus granulosus neutral alpha glucosidase AB 0.0042 0.067 0.0851
Echinococcus granulosus histone acetyltransferase KAT2B 0.0163 0.4345 0.5517
Echinococcus granulosus zinc finger protein 0.0027 0.0213 0.0271
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0022 0.0062 0.0078
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0042 0.067 0.8559
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.1007 0.1278
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0165 0.4417 0.4383
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0349 1 1
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0022 0.0062 0.0078
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0022 0.0062 0.0078
Schistosoma mansoni ap endonuclease 0.0022 0.0062 0.0078
Brugia malayi TAR-binding protein 0.0073 0.1625 0.2406
Echinococcus multilocularis muscleblind protein 0.0172 0.4644 0.5896
Brugia malayi hypothetical protein 0.0042 0.0664 0.0928
Brugia malayi Phospholipase A2 family protein 0.0111 0.2778 0.4183
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.1007 0.1278
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.1007 0.1278
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0053 0.1007 0.1455
Leishmania major alpha glucosidase II subunit, putative 0.0042 0.067 0.0612
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0042 0.067 0.6625
Loa Loa (eye worm) leukotriene A4 hydrolase 0.0279 0.7876 1
Echinococcus multilocularis neutral alpha glucosidase AB 0.0042 0.067 0.0851
Echinococcus multilocularis leukotriene A 4 hydrolase 0.0279 0.7876 1
Schistosoma mansoni ap endonuclease 0.0022 0.0062 0.0078
Toxoplasma gondii hypothetical protein 0.0056 0.1111 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.1007 0.1278
Trichomonas vaginalis alpha-glucosidase, putative 0.0042 0.067 0.6625
Trypanosoma cruzi hypothetical protein, conserved 0.0042 0.067 0.0612
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0349 1 1
Brugia malayi Glycosyl hydrolases family 31 protein 0.0042 0.067 0.0937
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0073 0.1621 0.2058
Brugia malayi Glycosyl hydrolases family 31 protein 0.0188 0.5119 0.7787
Schistosoma mansoni tar DNA-binding protein 0.0073 0.1625 0.2063
Schistosoma mansoni tar DNA-binding protein 0.0073 0.1625 0.2063
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0073 0.1625 0.2063
Schistosoma mansoni transcription factor LCR-F1 0.0042 0.0664 0.0843
Loa Loa (eye worm) acetyltransferase 0.017 0.4571 0.5804
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.1007 0.1278
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0022 0.0062 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.1007 0.1278
Entamoeba histolytica hypothetical protein 0.0042 0.0664 0.8473
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.006 0.1218 0.1163
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0026 0.0193 0.0245
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0042 0.067 0.58
Schistosoma mansoni hypothetical protein 0.0039 0.0597 0.0759
Echinococcus granulosus leukotriene A 4 hydrolase 0.0279 0.7876 1
Echinococcus multilocularis lysosomal alpha glucosidase 0.0188 0.5119 0.65
Treponema pallidum exodeoxyribonuclease (exoA) 0.0022 0.0062 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0053 0.1007 0.1278
Echinococcus granulosus leucine rich repeat serine:threonine protein 0.0237 0.6605 0.8387
Entamoeba histolytica acetyltransferase, GNAT family 0.0045 0.0773 1
Echinococcus granulosus lysosomal alpha glucosidase 0.0188 0.5119 0.65
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0042 0.067 0.6625
Echinococcus multilocularis zinc finger protein 0.0027 0.0213 0.0271
Schistosoma mansoni alpha-glucosidase 0.0162 0.4323 0.5489
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0042 0.067 0.0851
Loa Loa (eye worm) bromodomain containing protein 0.0025 0.0146 0.0186
Trichomonas vaginalis bromodomain-containing protein, putative 0.0052 0.098 1
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0349 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1.3 uM Inhibition of human LTA4H aminopeptidase activity using Ala-p-nitroanilide as substrate incubated for 2 mins prior to substrate addition measured for 15 mins by spectrophotometric analysis ChEMBL. 23220644
IC50 (binding) = 11.5 uM Inhibition of human nonpancreatic secretory phospholipase A2 using 1,2-dimyristoyl-sn-glycero-3-phosphocholine as substrate after 10 mins by spectrophotometric analysis ChEMBL. 23220644
IC50 (binding) = 15 uM Inhibition of human LTA4H epoxide hydrolase activity using LTA4 as substrate incubated for 15 mins prior to substrate addition measured after 10 mins by ELISA ChEMBL. 23220644

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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