Detailed information for compound 1739952

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 419.496 | Formula: C23H21N3O3S
  • H donors: 0 H acceptors: 2 LogP: 4.01 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)N1C[C@@H]2C[C@H]1CN2Cc1coc2c1ccc(c2)Oc1nc2c(s1)cccc2
  • InChi: 1S/C23H21N3O3S/c1-14(27)26-12-16-8-17(26)11-25(16)10-15-13-28-21-9-18(6-7-19(15)21)29-23-24-20-4-2-3-5-22(20)30-23/h2-7,9,13,16-17H,8,10-12H2,1H3/t16-,17-/m0/s1
  • InChiKey: MOYXHNQRCNQPHD-IRXDYDNUSA-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
Mus musculus leukotriene A4 hydrolase 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 multilocularis leukotriene A 4 hydrolase 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
Candida albicans leukotriene A4 hydrolase/leucyl aminopeptidase 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
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
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 %
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 leukotriene A4 hydrolase 611 aa 513 aa 24.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium tuberculosis Possible penicillin-binding protein 0.023 0.2383 1
Plasmodium vivax hypothetical protein, conserved 0.0036 0.0187 1
Mycobacterium tuberculosis Probable lipase LipD 0.0036 0.0187 0.0235
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.003 0.0115 0.0058
Loa Loa (eye worm) peptidase family M1 containing protein 0.003 0.0115 0.0115
Echinococcus granulosus muscleblind protein 0.0901 1 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.003 0.0115 0.0058
Trypanosoma brucei Aminopeptidase M1, putative 0.003 0.0115 0.618
Brugia malayi Peptidase family M1 containing protein 0.003 0.0115 0.0115
Plasmodium falciparum thioredoxin reductase 0.0031 0.0134 1
Mycobacterium tuberculosis Probable lipase LipE 0.0036 0.0187 0.0235
Echinococcus multilocularis leukotriene A 4 hydrolase 0.0558 0.6106 0.6084
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.003 0.0115 0.618
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0036 0.0187 0.0235
Echinococcus granulosus aminopeptidase N 0.003 0.0115 0.0058
Loa Loa (eye worm) hypothetical protein 0.0036 0.0187 0.0187
Brugia malayi TATA binding protein associated factor 0.003 0.0115 0.0115
Trichomonas vaginalis chromobox protein, putative 0.0059 0.0453 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0187 0.0187
Loa Loa (eye worm) beta-lactamase 0.0036 0.0187 0.0187
Mycobacterium tuberculosis Conserved protein 0.0036 0.0187 0.0235
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0038 0.0208 0.0248
Trypanosoma cruzi puromycin-sensitive aminopeptidase-like protein, putative 0.003 0.0115 0.618
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0038 0.0208 0.0151
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0071 0.0588 0.202
Mycobacterium tuberculosis Conserved protein 0.0036 0.0187 0.0235
Trypanosoma brucei Aminopeptidase M1, putative 0.003 0.0115 0.618
Mycobacterium tuberculosis Conserved protein 0.0036 0.0187 0.0235
Trichomonas vaginalis conserved hypothetical protein 0.0024 0.0047 0.0922
Trypanosoma brucei importin beta-1 subunit, putative 0.0025 0.0058 0.3108
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0071 0.0588 0.8164
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0036 0.0187 1
Echinococcus multilocularis aminopeptidase N 0.003 0.0115 0.0058
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.003 0.0115 0.618
Plasmodium vivax glutathione reductase, putative 0.0031 0.0134 0.7167
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0036 0.0187 0.0235
Schistosoma mansoni chromobox protein 0.0059 0.0453 0.0653
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0187 1
Trichomonas vaginalis conserved hypothetical protein 0.0024 0.0047 0.0922
Loa Loa (eye worm) leukotriene A4 hydrolase 0.0558 0.6106 0.6106
Leishmania major hypothetical protein, conserved 0.0036 0.0187 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.003 0.0115 0.0058
Trichomonas vaginalis esterase, putative 0.0036 0.0187 0.4056
Trypanosoma brucei importin beta-1 subunit, putative 0.0025 0.0058 0.3108
Echinococcus granulosus leukotriene A 4 hydrolase 0.0558 0.6106 0.6084
Plasmodium falciparum M1-family alanyl aminopeptidase 0.003 0.0115 0.8622
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0262 0.2755 0.2755
Trypanosoma brucei aminopeptidase, putative 0.003 0.0115 0.618
Brugia malayi chromobox protein homolog 3 0.0033 0.0157 0.0157
Echinococcus multilocularis muscleblind protein 1 0.0901 1 1
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0187 0.4056
Trypanosoma cruzi Aminopeptidase M1, putative 0.003 0.0115 0.618
Trypanosoma cruzi metallo-peptidase, Clan MA(E) Family M1 0.003 0.0115 0.618
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.003 0.0115 0.0058
Toxoplasma gondii ABC1 family protein 0.0036 0.0187 1
Schistosoma mansoni chromobox protein 0.0059 0.0453 0.0653
Toxoplasma gondii aminopeptidase N protein 0.003 0.0115 0.618
Trypanosoma cruzi trypanothione reductase, putative 0.0031 0.0134 0.7167
Schistosoma mansoni hypothetical protein 0.0262 0.2755 0.4459
Loa Loa (eye worm) hypothetical protein 0.003 0.0115 0.0115
Trichomonas vaginalis conserved hypothetical protein 0.0033 0.0157 0.3386
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0038 0.0208 0.0208
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0038 0.0208 0.0151
Schistosoma mansoni hypothetical protein 0.0406 0.4385 0.7154
Plasmodium vivax M1-family alanyl aminopeptidase, putative 0.003 0.0115 0.618
Echinococcus multilocularis beta LACTamase domain containing family member 0.0036 0.0187 0.013
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0187 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0032 0.0139 0.0081
Echinococcus multilocularis muscleblind protein 0.0901 1 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0036 0.0187 0.0187
Echinococcus granulosus puromycin sensitive aminopeptidase 0.003 0.0115 0.0058
Loa Loa (eye worm) hypothetical protein 0.0901 1 1
Mycobacterium ulcerans esterase/lipase LipP 0.0036 0.0187 1
Schistosoma mansoni Tata binding protein associated factor (M01 family) 0.003 0.0115 0.0095
Plasmodium vivax importin-beta 2, putative 0.0025 0.0058 0.3108
Mycobacterium ulcerans lipase LipD 0.0036 0.0187 1
Echinococcus multilocularis Peptidase M1, membrane alanine aminopeptidase, N terminal 0.003 0.0115 0.0058
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.003 0.0115 0.0095
Onchocerca volvulus 0.0036 0.0187 1
Plasmodium falciparum glutathione reductase 0.0031 0.0134 1
Brugia malayi Importin beta-1 subunit 0.0025 0.0058 0.0058
Trichomonas vaginalis chromobox protein, putative 0.0036 0.0186 0.4027
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0033 0.0157 0.7311
Mycobacterium tuberculosis Probable hydrolase 0.0036 0.0187 0.0235
Mycobacterium tuberculosis Probable dehydrogenase 0.0071 0.0588 0.202
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.003 0.0115 0.2461
Brugia malayi hypothetical protein 0.003 0.0115 0.0115
Plasmodium vivax thioredoxin reductase, putative 0.0031 0.0134 0.7167
Mycobacterium ulcerans beta-lactamase 0.0036 0.0187 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0187 0.0213
Brugia malayi beta-lactamase family protein 0.0036 0.0187 0.0187
Brugia malayi beta-lactamase family protein 0.0036 0.0187 0.0187
Plasmodium falciparum M1-family alanyl aminopeptidase, putative 0.003 0.0115 0.8622
Schistosoma mansoni hypothetical protein 0.0406 0.4385 0.7154
Loa Loa (eye worm) TATA binding protein associated factor 0.003 0.0115 0.0115
Echinococcus multilocularis snurportin 1 0.0262 0.2755 0.2713
Brugia malayi RNA, U transporter 1 0.007 0.0572 0.0572
Trypanosoma brucei trypanothione reductase 0.0031 0.0134 0.7167
Entamoeba histolytica aminopeptidase, putative 0.003 0.0115 1
Leishmania major trypanothione reductase 0.0031 0.0134 0.7167
Trypanosoma cruzi importin beta-1 subunit, putative 0.002 0.0005 0.0287
Echinococcus multilocularis chromobox protein 1 0.0059 0.0453 0.0397
Schistosoma mansoni aminopeptidase A (M01 family) 0.003 0.0115 0.0095
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0079 0.0678 0.2421
Brugia malayi hypothetical protein 0.003 0.0115 0.0115
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0071 0.0588 0.202
Loa Loa (eye worm) thioredoxin reductase 0.0031 0.0134 0.0134
Toxoplasma gondii HEAT repeat-containing protein 0.0025 0.0058 0.3108
Trichomonas vaginalis penicillin-binding protein, putative 0.0036 0.0187 0.4056
Trypanosoma brucei metallo-peptidase, Clan MA(E) Family M1 0.003 0.0115 0.618
Trichomonas vaginalis chromobox protein, putative 0.0036 0.0186 0.4027
Loa Loa (eye worm) hypothetical protein 0.0036 0.0187 0.0187
Brugia malayi glutathione reductase 0.0031 0.0134 0.0134
Onchocerca volvulus 0.003 0.0115 0.3601
Loa Loa (eye worm) hypothetical protein 0.0901 1 1
Brugia malayi beta-lactamase 0.0036 0.0187 0.0187
Echinococcus granulosus thioredoxin glutathione reductase 0.0032 0.0139 0.0081
Loa Loa (eye worm) hypothetical protein 0.003 0.0115 0.0115
Echinococcus granulosus puromycin sensitive aminopeptidase 0.003 0.0115 0.0058
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0187 0.4056
Loa Loa (eye worm) glutathione reductase 0.0031 0.0134 0.0134
Loa Loa (eye worm) hypothetical protein 0.0033 0.0157 0.0157
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0187 0.4056
Loa Loa (eye worm) hypothetical protein 0.0025 0.0058 0.0058
Trypanosoma cruzi aminopeptidase, putative 0.003 0.0115 0.618
Onchocerca volvulus 0.003 0.0115 0.3601
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0038 0.0208 0.0151
Brugia malayi hypothetical protein 0.0256 0.2688 0.2688
Onchocerca volvulus 0.003 0.0115 0.3601
Brugia malayi Heterochromatin protein 1 0.0059 0.0453 0.0453
Trichomonas vaginalis chromobox protein, putative 0.0059 0.0453 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0036 0.0187 0.4056
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.003 0.0115 0.2461
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.003 0.0115 0.2461
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0038 0.0208 0.0208
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.003 0.0115 0.618
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0036 0.0186 0.9881
Mycobacterium ulcerans hypothetical protein 0.0036 0.0187 1
Brugia malayi Peptidase family M1 containing protein 0.003 0.0115 0.0115
Echinococcus granulosus puromycin sensitive aminopeptidase 0.003 0.0115 0.0058
Echinococcus granulosus puromycin sensitive aminopeptidase 0.003 0.0115 0.0058
Echinococcus multilocularis chromobox protein 1 0.0059 0.0453 0.0397
Onchocerca volvulus 0.0036 0.0187 1
Onchocerca volvulus 0.0036 0.0187 1
Plasmodium vivax M1-family alanyl aminopeptidase, putative 0.003 0.0115 0.618
Echinococcus granulosus chromobox protein 1 0.0059 0.0453 0.0397
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.003 0.0115 0.618
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0036 0.0187 0.0187
Mycobacterium tuberculosis Probable esterase LipL 0.0036 0.0187 0.0235
Echinococcus granulosus geminin 0.0406 0.4385 0.4352
Mycobacterium tuberculosis Probable reductase 0.0071 0.0588 0.202
Brugia malayi Thioredoxin reductase 0.0031 0.0134 0.0134
Trypanosoma brucei hypothetical protein, conserved 0.0036 0.0187 1
Echinococcus granulosus puromycin sensitive aminopeptidase 0.003 0.0115 0.0058
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0079 0.0678 0.2421
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0071 0.0588 0.202
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.003 0.0115 0.0058
Schistosoma mansoni cytosol alanyl aminopeptidase (M01 family) 0.003 0.0115 0.0095
Echinococcus granulosus beta LACTamase domain containing family member 0.0036 0.0187 0.013
Plasmodium falciparum importin beta, putative 0.0025 0.0058 0.4336
Loa Loa (eye worm) hypothetical protein 0.003 0.0115 0.0115
Echinococcus granulosus puromycin sensitive aminopeptidase 0.003 0.0115 0.0058
Echinococcus multilocularis geminin 0.0406 0.4385 0.4352
Loa Loa (eye worm) heterochromatin protein 1 0.0059 0.0453 0.0453
Schistosoma mansoni leukotriene A4 hydrolase (M01 family) 0.0558 0.6106 1
Leishmania major puromycin-sensitive aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.003 0.0115 0.618
Brugia malayi Peptidase family M1 containing protein 0.003 0.0115 0.0115
Trichomonas vaginalis conserved hypothetical protein 0.0033 0.0157 0.3386
Toxoplasma gondii aminopeptidase n, putative 0.003 0.0115 0.618
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0038 0.0208 0.0151
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0038 0.0208 0.0248
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.003 0.0115 0.618
Loa Loa (eye worm) hypothetical protein 0.0036 0.0187 0.0187
Loa Loa (eye worm) hypothetical protein 0.0036 0.0187 0.0187
Echinococcus granulosus chromobox protein 1 0.0059 0.0453 0.0397
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0079 0.0678 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.0075 0.0075
Toxoplasma gondii aminopeptidase N, putative 0.003 0.0115 0.618
Leishmania major importin beta-1 subunit, putative 0.002 0.0005 0.0287
Toxoplasma gondii thioredoxin reductase 0.0031 0.0134 0.7167
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0036 0.0187 0.0235
Trypanosoma cruzi puromycin-sensitive aminopeptidase-like protein, putative 0.003 0.0115 0.618
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0071 0.0588 0.202
Mycobacterium tuberculosis Probable oxidoreductase 0.0079 0.0678 0.2421
Trypanosoma cruzi aminopeptidase, putative 0.003 0.0115 0.618
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0187 0.0213
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0038 0.0208 0.0248
Echinococcus granulosus snurportin 1 0.0262 0.2755 0.2713
Loa Loa (eye worm) hypothetical protein 0.0036 0.0187 0.0187
Loa Loa (eye worm) aminopeptidase N 0.003 0.0115 0.0115

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 34 nM Inhibition of recombinant human LTA4H expressed in Sf9 cells using LTA4 as substrate incubated for 10 mins prior to substrate addition measured after 10 to 30 mins by enzyme immunoassay ChEMBL. 23260350
IC50 (binding) = 250 nM Inhibition of LTA4H in CD1 mouse whole blood assessed as decrease in calcium ionophore-stimulated LTB4 production incubated for 15 mins prior to calcium ionophore challenge measured after 10 to 30 mins by enzyme immunoassay ChEMBL. 23260350

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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