Detailed information for compound 1033550

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 299.75 | Formula: C14H18ClNO4
  • H donors: 0 H acceptors: 1 LogP: 3.19 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1c(OC)c(OC)c2c(c1OC)c(C)ncc2.Cl
  • InChi: 1S/C14H17NO4.ClH/c1-8-10-9(6-7-15-8)11(16-2)13(18-4)14(19-5)12(10)17-3;/h6-7H,1-5H3;1H
  • InChiKey: WMEWZQXBBUPTOF-UHFFFAOYSA-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 monoamine oxidase A Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH Get druggable targets OG5_130722 All targets in OG5_130722
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) Get druggable targets OG5_130722 All targets in OG5_130722
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH Get druggable targets OG5_130722 All targets in OG5_130722
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi amine oxidase, flavin-containing family protein monoamine oxidase A 527 aa 474 aa 22.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni cytosol alanyl aminopeptidase (M01 family) 0.0124 0.2607 0.2515
Trichomonas vaginalis chromobox protein, putative 0.0043 0.0396 0.0943
Brugia malayi hypothetical protein 0.0321 0.7945 1
Brugia malayi latrophilin 2 splice variant baaae 0.0071 0.115 0.1313
Leishmania major methionine aminopeptidase 2, putative 0.0183 0.4202 1
Trypanosoma cruzi metallo-peptidase, Clan MG, Family M24 0.0183 0.4202 1
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0047 0.052 0.0403
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0124 0.2607 0.2515
Schistosoma mansoni immunophilin 0.0055 0.0725 0.061
Plasmodium falciparum methionine aminopeptidase 2 0.0183 0.4202 0.3982
Brugia malayi Heterochromatin protein 1 0.0071 0.1159 0.1324
Loa Loa (eye worm) hypothetical protein 0.0049 0.0552 0.0475
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0076 0.1292 0.1184
Brugia malayi hypothetical protein 0.0124 0.2607 0.3176
Schistosoma mansoni leukotriene A4 hydrolase (M01 family) 0.0397 1 1
Loa Loa (eye worm) hypothetical protein 0.0071 0.115 0.1077
Brugia malayi Peptidase family M1 containing protein 0.0076 0.1292 0.1495
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0076 0.1292 0.1184
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0049 0.0552 0.0435
Toxoplasma gondii methionine aminopeptidase 2, putative 0.0183 0.4202 0.2589
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0055 0.0725 0.061
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-12 0.0055 0.0725 0.0648
Loa Loa (eye worm) leukotriene A4 hydrolase 0.0397 1 1
Leishmania major cytosolic leucyl aminopeptidase,metallo-peptidase, Clan MF, Family M17 0.0068 0.1092 0.1057
Trypanosoma cruzi aminopeptidase, putative 0.0124 0.2607 0.563
Trypanosoma cruzi puromycin-sensitive aminopeptidase-like protein, putative 0.0076 0.1292 0.2027
Loa Loa (eye worm) hypothetical protein 0.0076 0.1292 0.122
Plasmodium falciparum M17 leucyl aminopeptidase 0.0068 0.1092 0.0421
Echinococcus multilocularis leukotriene A 4 hydrolase 0.0397 1 1
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-12, BmFKBP-12 0.0055 0.0725 0.077
Echinococcus multilocularis Peptidase M1, membrane alanine aminopeptidase, N terminal 0.0124 0.2607 0.2515
Loa Loa (eye worm) hypothetical protein 0.0049 0.0552 0.0475
Schistosoma mansoni chromobox protein 0.0071 0.1159 0.1049
Giardia lamblia Methionine aminopeptidase 0.0183 0.4202 1
Trypanosoma cruzi aminopeptidase, putative 0.0076 0.1292 0.2027
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0183 0.4202 1
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0359 0.8951 1
Onchocerca volvulus 0.0304 0.7468 1
Loa Loa (eye worm) FKBP5 protein 0.0055 0.0725 0.0648
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0124 0.2607 0.2515
Brugia malayi hypothetical protein 0.0076 0.1292 0.1495
Echinococcus multilocularis aminopeptidase N 0.0304 0.7468 0.7436
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0076 0.1292 0.3075
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0124 0.2607 0.2515
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0124 0.2607 0.2515
Trypanosoma cruzi metallo-peptidase, Clan MF, Family M17, putative 0.0068 0.1092 0.148
Trypanosoma cruzi cytosolic leucyl aminopeptidase, putative 0.0068 0.1092 0.148
Plasmodium vivax M1-family alanyl aminopeptidase, putative 0.0377 0.9457 1
Echinococcus multilocularis chromobox protein 1 0.0071 0.1159 0.1049
Trypanosoma brucei metallo-peptidase, Clan MG, Family M24 0.0183 0.4202 1
Trichomonas vaginalis conserved hypothetical protein 0.004 0.0314 0.0748
Brugia malayi TATA binding protein associated factor 0.0076 0.1292 0.1495
Brugia malayi chromobox protein homolog 3 0.004 0.0314 0.0245
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59 0.0055 0.0725 0.077
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0103 0.2035 0.2444
Echinococcus multilocularis methionyl aminopeptidase 2 0.0183 0.4202 0.413
Trypanosoma brucei metallo-peptidase, Clan MA(E) Family M1 0.0124 0.2607 0.5413
Trichomonas vaginalis chromobox protein, putative 0.0071 0.1159 0.2757
Brugia malayi Calcitonin receptor-like protein seb-1 0.0103 0.2035 0.2444
Echinococcus granulosus chromobox protein 1 0.0071 0.1159 0.1049
Onchocerca volvulus 0.0076 0.1292 0.1639
Trichomonas vaginalis chromobox protein, putative 0.0043 0.0396 0.0943
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP1A 0.0055 0.0725 0.061
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0103 0.2035 0.1969
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0124 0.2607 0.2515
Loa Loa (eye worm) hypothetical protein 0.0228 0.5413 0.5375
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0359 0.8951 1
Loa Loa (eye worm) peptidase family M1 containing protein 0.0255 0.6153 0.6121
Chlamydia trachomatis cytosol aminopeptidase 0.0116 0.2366 0.5
Trypanosoma cruzi puromycin-sensitive aminopeptidase-like protein, putative 0.0076 0.1292 0.2027
Echinococcus granulosus chromobox protein 1 0.0071 0.1159 0.1049
Mycobacterium leprae Probable cytosol aminopeptidase PepB 0.0116 0.2366 0.5
Trypanosoma cruzi metallo-peptidase, Clan MG, Family M24 0.0183 0.4202 1
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0055 0.0725 0.0473
Onchocerca volvulus 0.0124 0.2607 0.3419
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0124 0.2607 0.6205
Trypanosoma brucei methionine aminopeptidase 2, putative 0.0183 0.4202 1
Schistosoma mansoni immunophilin 0.0047 0.052 0.0403
Echinococcus granulosus aminopeptidase N 0.0304 0.7468 0.7436
Trypanosoma brucei metallo-peptidase, Clan MF, Family M17 0.0068 0.1092 0.1057
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0076 0.1292 0.1632
Schistosoma mansoni methionyl aminopeptidase 2 (M24 family) 0.0183 0.4202 0.413
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0124 0.2607 0.563
Loa Loa (eye worm) hypothetical protein 0.0076 0.1292 0.122
Loa Loa (eye worm) hypothetical protein 0.0076 0.1292 0.122
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0055 0.0725 0.1725
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0183 0.4202 1
Trypanosoma brucei Aminopeptidase M1, putative 0.0124 0.2607 0.5413
Schistosoma mansoni chromobox protein 0.0071 0.1159 0.1049
Echinococcus multilocularis fk506 binding protein 0.0055 0.0725 0.061
Echinococcus multilocularis leucine aminopeptidase protein 0.0116 0.2366 0.2272
Plasmodium vivax methionine aminopeptidase 2, putative 0.0183 0.4202 0.3982
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0183 0.4202 1
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0124 0.2607 0.5413
Loa Loa (eye worm) aminopeptidase N 0.0124 0.2607 0.2546
Trichomonas vaginalis fk506-binding protein, putative 0.0055 0.0725 0.1725
Toxoplasma gondii aminopeptidase n, putative 0.0377 0.9457 1
Plasmodium vivax M1-family alanyl aminopeptidase, putative 0.0076 0.1292 0.065
Leishmania major puromycin-sensitive aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0076 0.1292 0.1632
Loa Loa (eye worm) hypothetical protein 0.0033 0.0123 0.0041
Plasmodium falciparum M1-family alanyl aminopeptidase 0.0377 0.9457 1
Schistosoma mansoni family M1 non-peptidase homologue (M01 family) 0.0049 0.0552 0.0435
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0055 0.0725 0.0473
Loa Loa (eye worm) hypothetical protein 0.0179 0.4098 0.405
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0124 0.2607 0.6205
Schistosoma mansoni Tata binding protein associated factor (M01 family) 0.0076 0.1292 0.1184
Echinococcus multilocularis chromobox protein 1 0.0071 0.1159 0.1049
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0124 0.2607 0.2515
Schistosoma mansoni aminopeptidase A (M01 family) 0.0076 0.1292 0.1184
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0055 0.0725 0.061
Schistosoma mansoni hypothetical protein 0.0071 0.115 0.104
Trichomonas vaginalis immunophilin, putative 0.0055 0.0725 0.1725
Brugia malayi initiation factor 2-associated protein. 0.0183 0.4202 0.5214
Trypanosoma cruzi metallo-peptidase, Clan MA(E) Family M1 0.0076 0.1292 0.2027
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0124 0.2607 0.5413
Mycobacterium ulcerans aminopeptidase N PepN 0.0124 0.2607 0.2288
Plasmodium falciparum M1-family alanyl aminopeptidase, putative 0.0076 0.1292 0.065
Schistosoma mansoni immunophilin FK506 binding protein FKBP12 0.0055 0.0725 0.061
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0055 0.0725 0.0473
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0124 0.2607 0.2515
Entamoeba histolytica aminopeptidase, putative 0.0124 0.2607 0.5413
Mycobacterium ulcerans aminopeptidase N PepN 0.0076 0.1292 0.069
Loa Loa (eye worm) heterochromatin protein 1 0.0071 0.1159 0.1086
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0055 0.0725 0.1725
Echinococcus granulosus methionyl aminopeptidase 2 0.0183 0.4202 0.413
Onchocerca volvulus Heterochromatin protein 1 homolog 0.004 0.0314 0.0315
Trypanosoma brucei Aminopeptidase M1, putative 0.0124 0.2607 0.5413
Loa Loa (eye worm) TATA binding protein associated factor 0.0076 0.1292 0.122
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0076 0.1292 0.2027
Brugia malayi Peptidase family M1 containing protein 0.0304 0.7468 0.939
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0047 0.052 0.0403
Trichomonas vaginalis chromobox protein, putative 0.0071 0.1159 0.2757
Trypanosoma cruzi Aminopeptidase M1, putative 0.0124 0.2607 0.563
Treponema pallidum peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB) 0.0055 0.0725 0.5
Mycobacterium ulcerans leucyl aminopeptidase 0.0116 0.2366 0.1995
Onchocerca volvulus Methionine aminopeptidase 2 homolog 0.0183 0.4202 0.5578
Loa Loa (eye worm) initiation factor 2-associated protein 0.0183 0.4202 0.4154
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0055 0.0725 0.0473
Plasmodium vivax M17 leucyl aminopeptidase, putative 0.0116 0.2366 0.188
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0183 0.4202 1
Wolbachia endosymbiont of Brugia malayi leucyl aminopeptidase 0.0116 0.2366 0.5
Loa Loa (eye worm) hypothetical protein 0.0103 0.2035 0.1969
Loa Loa (eye worm) latrophilin receptor protein 2 0.0033 0.0123 0.0041
Toxoplasma gondii aminopeptidase N, putative 0.0377 0.9457 1
Loa Loa (eye worm) hypothetical protein 0.004 0.0314 0.0235
Trichomonas vaginalis conserved hypothetical protein 0.004 0.0314 0.0748
Toxoplasma gondii aminopeptidase N protein 0.0377 0.9457 1
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0124 0.2607 0.2515
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0124 0.2607 0.2515
Echinococcus granulosus leucine aminopeptidase protein 0.0116 0.2366 0.2272
Entamoeba histolytica methionine aminopeptidase, putative 0.0183 0.4202 1
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.0333 0.8267 1
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0043 0.0396 0.0426
Trypanosoma brucei aminopeptidase, putative 0.0076 0.1292 0.1632
Schistosoma mansoni immunophilin 0.0055 0.0725 0.061
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0124 0.2607 0.2515
Brugia malayi Peptidase family M1 containing protein 0.0124 0.2607 0.3176
Loa Loa (eye worm) hypothetical protein 0.0047 0.052 0.0442

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = uM Inhibition of human placental Monoamine oxidase B; No inhibition at a concentration of 1 mM ChEMBL. 2296014
Ki (binding) = 17 uM Inhibition of human placental Monoamine oxidase A (competitive inhibition was observed) ChEMBL. 2296014

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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