Detailed information for compound 159611

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 338.42 | Formula: C21H24NO3+
  • H donors: 3 H acceptors: 2 LogP: 3.7 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1ccc(cc1)CC[NH2+]C[C@H](COc1cccc2c1cccc2)O
  • InChi: 1S/C21H23NO3/c23-18-10-8-16(9-11-18)12-13-22-14-19(24)15-25-21-7-3-5-17-4-1-2-6-20(17)21/h1-11,19,22-24H,12-15H2/p+1/t19-/m0/s1
  • InChiKey: VTSHCTOPRILGOD-IBGZPJMESA-O  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0016 0.0025 0.1008
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0024 0.0079 0.3167
Entamoeba histolytica N-acetylglucosaminyl-phosphatidylinositol de-N-acetylase, putative 0.0049 0.0249 1
Giardia lamblia Glucosamine-6-phosphate isomerase, putative 0.0049 0.0249 1
Echinococcus multilocularis N acetylglucosaminyl phosphatidylinositol 0.0049 0.0249 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0024 0.0079 0.3167
Echinococcus multilocularis cathepsin L cysteine protease 0.0024 0.0079 0.3167
Plasmodium falciparum cysteine proteinase falcipain 3 0.0024 0.0079 0.3167
Plasmodium falciparum dihydrolipoyl dehydrogenase, mitochondrial 0.0017 0.0031 0.1256
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0024 0.0079 0.3167
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.0237 0.9534
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0024 0.0079 0.3167
Schistosoma mansoni N-acetylglucosaminyl-phosphatidylinositol de-n-acetylase 0.0049 0.0249 0.2554
Onchocerca volvulus Cathepsin L homolog 0.0024 0.0079 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0024 0.0079 0.3167
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0017 0.0031 0.1256
Entamoeba histolytica cysteine proteinase, putative 0.0024 0.0079 0.3167
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0024 0.0079 0.3167
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0024 0.0079 0.3167
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0024 0.0079 0.3167
Brugia malayi hypothetical protein 0.0037 0.0169 0.678
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.0237 0.9534
Trypanosoma cruzi cysteine peptidase, putative 0.0024 0.0079 0.3167
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0017 0.0031 0.1256
Leishmania major cathepsin L-like protease 0.0024 0.0079 0.2186
Onchocerca volvulus 0.0024 0.0079 1
Trypanosoma cruzi cysteine peptidase, putative 0.0024 0.0079 0.3167
Plasmodium vivax glutathione reductase, putative 0.0049 0.0248 0.9969
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0017 0.0031 0.1256
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0047 0.0237 0.9481
Leishmania major cathepsin L-like protease 0.0024 0.0079 0.2186
Leishmania major cathepsin L-like protease 0.0024 0.0079 0.2186
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0024 0.0079 0.3167
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative 0.0017 0.0031 0.1256
Toxoplasma gondii thioredoxin reductase 0.0049 0.0248 0.9964
Trypanosoma cruzi trypanothione reductase, putative 0.0017 0.0031 0.1256
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0024 0.0079 0.3167
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0024 0.0079 0.3167
Echinococcus multilocularis cathepsin L cysteine protease 0.0024 0.0079 0.3167
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.0237 0.9534
Mycobacterium tuberculosis Conserved hypothetical protein 0.0049 0.0249 0.0226
Onchocerca volvulus 0.0024 0.0079 1
Loa Loa (eye worm) cysteine protease 0.0024 0.0079 0.2402
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0047 0.0237 0.9534
Entamoeba histolytica hypothetical protein 0.0037 0.0169 0.678
Loa Loa (eye worm) ctsf protein 0.0024 0.0079 0.2402
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0024 0.0079 0.3167
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0024 0.0079 0.3167
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0037 0.0169 0.678
Mycobacterium tuberculosis Probable oxidoreductase 0.0124 0.0758 0.0754
Mycobacterium ulcerans N-acetyl-1-D-myo-inosityl-2-amino-2-deoxy-alpha-D-glucopyranoside deacetylase MshB 0.0049 0.0249 0.0218
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0124 0.0758 0.0754
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0017 0.0031 0.1256
Brugia malayi Cathepsin L-like precursor 0.0024 0.0079 0.3167
Entamoeba histolytica glucosamine-6-phosphate isomerase, putative 0.0049 0.0249 1
Toxoplasma gondii N-acetylglucosaminylphosphatidylinositol deacetylase 0.0049 0.0249 1
Brugia malayi Cathepsin L-like cysteine proteinase 0.0016 0.0025 0.1008
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0024 0.0079 0.3167
Trypanosoma cruzi cysteine peptidase, putative 0.0024 0.0079 0.3167
Echinococcus multilocularis cysteine protease 0.0024 0.0079 0.3167
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0024 0.0079 0.3167
Leishmania major cathepsin L-like protease 0.0024 0.0079 0.2186
Leishmania major cathepsin L-like protease 0.0024 0.0079 0.2186
Brugia malayi Thioredoxin reductase 0.0049 0.0248 0.9969
Trypanosoma brucei N-acetyl-D-glucosaminylphosphatidylinositol de-N-acetylase 0.0049 0.0249 1
Onchocerca volvulus 0.0024 0.0079 1
Entamoeba histolytica hypothetical protein 0.0037 0.0169 0.678
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0237 0.2435
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0037 0.0169 0.678
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0112 0.0673 0.0666
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0017 0.0031 0.1256
Echinococcus multilocularis thioredoxin glutathione reductase 0.0049 0.0248 0.9969
Mycobacterium ulcerans mycothiol conjugate amidase Mca 0.1488 1 1
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0024 0.0079 0.3167
Plasmodium falciparum cysteine proteinase falcipain 2b 0.0024 0.0079 0.3167
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0024 0.0079 0.3167
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0017 0.0031 0.5
Trichomonas vaginalis glutathione reductase, putative 0.0017 0.0031 0.1256
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0024 0.0079 0.3167
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0024 0.0079 0.3167
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0112 0.0673 0.0435
Echinococcus granulosus thioredoxin glutathione reductase 0.0049 0.0248 0.9969
Plasmodium vivax vivapain-2 0.0024 0.0079 0.3167
Loa Loa (eye worm) phosphatidylinositol glycan anchor biosynthesis protein 0.0049 0.0249 1
Plasmodium falciparum glutathione reductase 0.0049 0.0248 0.9969
Plasmodium falciparum thioredoxin reductase 0.0049 0.0248 0.9969
Entamoeba histolytica hypothetical protein 0.0037 0.0169 0.678
Plasmodium vivax vivapain-2 0.0024 0.0079 0.3167
Schistosoma mansoni transcription factor LCR-F1 0.0037 0.0169 0.1731
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0024 0.0079 0.3167
Trypanosoma cruzi trypanothione reductase, putative 0.0049 0.0248 0.9969
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0024 0.0079 0.3167
Leishmania major trypanothione reductase 0.0049 0.0248 0.9964
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0024 0.0079 0.3167
Brugia malayi glutathione reductase 0.0049 0.0248 0.9969
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.0017 0.0031 0.1256
Loa Loa (eye worm) hypothetical protein 0.0024 0.0079 0.2402
Plasmodium falciparum thioredoxin reductase 0.0017 0.0031 0.1256
Mycobacterium tuberculosis N-acetyl-1-D-myo-inosityl-2-amino-2-deoxy-alpha-D-glucopyranoside deacetylase MshB (GlcNAc-Ins deacetylase) 0.0049 0.0249 0.0226
Loa Loa (eye worm) glutathione reductase 0.0049 0.0248 0.9965
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0017 0.0031 0.1256
Echinococcus granulosus cathepsin l1 0.0024 0.0079 0.3167
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0024 0.0079 0.3167
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0124 0.0758 0.0754
Brugia malayi alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase 0.0012 0.0001 0.0029
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0112 0.0673 0.0666
Plasmodium vivax thioredoxin reductase, putative 0.0049 0.0248 0.9969
Plasmodium falciparum N-acetylglucosaminylphosphatidylinositol deacetylase, putative 0.0049 0.0249 1
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast 0.0017 0.0031 0.1256
Plasmodium falciparum cysteine proteinase falcipain 2a 0.0024 0.0079 0.3167
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0112 0.0673 0.0666
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0017 0.0031 0.5
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0024 0.0079 0.3167
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0237 0.2435
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0017 0.0031 0.1256
Schistosoma mansoni cathepsin F (C01 family) 0.0024 0.0079 0.0809
Trichomonas vaginalis glucosamine-6-phosphate isomerase, putative 0.0049 0.0249 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0024 0.0079 0.3167
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0024 0.0079 0.3167
Echinococcus granulosus N acetylglucosaminyl phosphatidylinositol 0.0049 0.0249 1
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative 0.0017 0.0031 0.1256
Plasmodium vivax N-acetylglucosaminylphosphatidylinositol deacetylase, putative 0.0049 0.0249 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0237 0.2435
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0024 0.0079 0.2402
Entamoeba histolytica hypothetical protein 0.0037 0.0169 0.678
Brugia malayi Cathepsin L-like precursor 0.0024 0.0079 0.3167
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0024 0.0079 0.3167
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0024 0.0079 0.3167
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0024 0.0079 0.3167
Trypanosoma cruzi cruzipain precursor, putative 0.0024 0.0079 0.3167
Echinococcus multilocularis cysteine protease 0.0024 0.0079 0.3167
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0024 0.0079 0.3167
Brugia malayi Cathepsin L-like precursor 0.0024 0.0079 0.3167
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.0024 0.0079 0.2402
Leishmania major cysteine peptidase A (CPA) 0.0024 0.0079 0.2186
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0017 0.0031 0.1256
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.0237 0.9534
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0124 0.0758 0.0522
Brugia malayi Cathepsin L-like precursor 0.0024 0.0079 0.3167
Onchocerca volvulus 0.0024 0.0079 1
Entamoeba histolytica cysteine proteinase, putative 0.0024 0.0079 0.3167
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0017 0.0031 0.5
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0024 0.0079 0.3167
Loa Loa (eye worm) fibroinase 0.0024 0.0079 0.2402
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0016 0.0025 0.1008
Loa Loa (eye worm) thioredoxin reductase 0.0049 0.0248 0.9965
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0024 0.0079 0.3167
Echinococcus granulosus cathepsin L cysteine proteinase 0.0024 0.0079 0.3167
Trypanosoma cruzi N-Acetyl-D-glucosaminylphosphatidylinositol de-N-acetylase, putative 0.0049 0.0249 1
Brugia malayi Cathepsin L-like precursor 0.0024 0.0079 0.3167
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0017 0.0031 0.1256
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0017 0.0031 0.1256
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0017 0.0031 0.1256
Treponema pallidum NADH oxidase 0.0017 0.0031 0.5
Entamoeba histolytica cysteine proteinase, putative 0.0016 0.0025 0.1008
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0024 0.0079 0.3167
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0017 0.0031 0.1256
Leishmania major N-acetyl-D-acetylglucosaminylphosphatidylinositol deacetylase 0.0049 0.0249 1
Brugia malayi Uncharacterized LmbE-like protein, COG2120 containing protein 0.0049 0.0249 1
Schistosoma mansoni hypothetical protein 0.0037 0.0169 0.1731
Toxoplasma gondii cathepsin CPL 0.0024 0.0079 0.2186
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.0017 0.0031 0.1256
Plasmodium falciparum glutathione reductase 0.0017 0.0031 0.1256
Brugia malayi Cathepsin L-like precursor 0.0016 0.0025 0.1008
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein 0.0012 0.0001 0.0029
Echinococcus granulosus cathepsin l cysteine peptidase 0.0024 0.0079 0.3167
Brugia malayi Cathepsin L-like precursor 0.0024 0.0079 0.3167
Leishmania major cathepsin L-like protease 0.0024 0.0079 0.2186
Entamoeba histolytica cysteine protease, putative 0.0024 0.0079 0.3167
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0024 0.0079 0.3167
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0024 0.0079 0.3167
Trypanosoma cruzi N-Acetyl-D-glucosaminylphosphatidylinositol de-N-acetylase, putative 0.0049 0.0249 1
Trypanosoma brucei trypanothione reductase 0.0049 0.0248 0.9969
Onchocerca volvulus 0.0024 0.0079 1
Schistosoma mansoni cathepsin F (C01 family) 0.0016 0.0025 0.0257
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0016 0.0025 0.1008
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0024 0.0079 0.3167
Mycobacterium tuberculosis Mycothiol conjugate amidase Mca (mycothiol S-conjugate amidase) 0.1439 0.9667 1
Onchocerca volvulus Cathepsin L homolog 0.0024 0.0079 1
Trichomonas vaginalis mercuric reductase, putative 0.0017 0.0031 0.1256
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0024 0.0079 0.3167
Mycobacterium tuberculosis Probable dehydrogenase 0.0112 0.0673 0.0666
Leishmania major cathepsin L-like protease 0.0024 0.0079 0.2186
Mycobacterium tuberculosis Probable reductase 0.0112 0.0673 0.0666
Leishmania major cathepsin L-like protease 0.0024 0.0079 0.2186
Brugia malayi Papain family cysteine protease containing protein 0.0024 0.0079 0.3167
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0112 0.0673 0.0666
Trypanosoma cruzi cysteine peptidase, putative 0.0024 0.0079 0.3167
Echinococcus granulosus cathepsin l1 0.0016 0.0025 0.1008
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0049 0.0248 0.0225
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0024 0.0079 0.3167
Schistosoma mansoni cathepsin F (C01 family) 0.0024 0.0079 0.0809
Onchocerca volvulus 0.0024 0.0079 1
Onchocerca volvulus 0.0024 0.0079 1
Brugia malayi Cathepsin L-like precursor 0.0016 0.0025 0.1008
Onchocerca volvulus Cathepsin F homolog 0.0024 0.0079 1
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0017 0.0031 0.0321
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0017 0.0031 0.1256
Brugia malayi cathepsin L-like precursor 0.0016 0.0025 0.1008

Activities

Activity type Activity value Assay description Source Reference
Delta G (binding) = -10.93 Free energy of binding to turkey erythrocyte beta receptor ChEMBL. 3005570

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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