Detailed information for compound 1039857

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 423.505 | Formula: C24H29N3O4
  • H donors: 1 H acceptors: 4 LogP: 1.74 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)C(=O)C1CCN(CC1)[C@H]1CCN(C[C@@H]1O)C(=O)c1cccnc1
  • InChi: 1S/C24H29N3O4/c1-31-20-6-4-17(5-7-20)23(29)18-8-12-26(13-9-18)21-10-14-27(16-22(21)28)24(30)19-3-2-11-25-15-19/h2-7,11,15,18,21-22,28H,8-10,12-14,16H2,1H3/t21-,22-/m0/s1
  • InChiKey: OHLBGXGTXMIMTI-VXKWHMMOSA-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 solute carrier family 18 (vesicular acetylcholine transporter), member 3 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K08155 MFS transporter, DHA1 family, solute carrier family 18 (vesicular, putative Get druggable targets OG5_133283 All targets in OG5_133283
Echinococcus multilocularis vesicular acetylcholine transporter Get druggable targets OG5_133283 All targets in OG5_133283
Echinococcus granulosus vesicular acetylcholine transporter Get druggable targets OG5_133283 All targets in OG5_133283
Onchocerca volvulus Vesicular acetylcholine transporter homolog Get druggable targets OG5_133283 All targets in OG5_133283
Schistosoma mansoni vesicular acetylcholine transporter Get druggable targets OG5_133283 All targets in OG5_133283
Brugia malayi vesicular acetylcholine transporter unc-17 Get druggable targets OG5_133283 All targets in OG5_133283
Loa Loa (eye worm) vesicular acetylcholine transporter unc-17 Get druggable targets OG5_133283 All targets in OG5_133283
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Abnormal catecholamine distribution protein 1 solute carrier family 18 (vesicular acetylcholine transporter), member 3 532 aa 504 aa 34.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium ulcerans acyl-CoA synthetase 0.0026 0.0158 0.1193
Loa Loa (eye worm) hypothetical protein 0.0013 0.0005 0.0017
Echinococcus multilocularis snurportin 1 0.0304 0.3274 0.3271
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0304 0.3274 1
Brugia malayi beta-lactamase family protein 0.0076 0.0711 0.2428
Mycobacterium tuberculosis Conserved protein 0.0076 0.0711 0.1227
Trypanosoma brucei polo-like protein kinase 0.0093 0.0909 1
Mycobacterium leprae conserved hypothetical protein 0.0076 0.0711 1
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0093 0.0909 0.2775
Brugia malayi hypothetical protein 0.0263 0.2818 0.9851
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0027 0.016 0.0489
Brugia malayi Latrophilin receptor protein 2 0.0018 0.0058 0.013
Leishmania major 4-coumarate:coa ligase-like protein 0.0026 0.0158 0.0472
Echinococcus multilocularis protein dispatched 1 0.0054 0.0464 0.0459
Giardia lamblia Kinase, PLK 0.0093 0.0909 0.5
Entamoeba histolytica hypothetical protein 0.0079 0.0749 0.6473
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0093 0.0909 0.2763
Brugia malayi Intermediate filament tail domain containing protein 0.0027 0.016 0.0489
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.011 0.1092 1
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.0909 1
Loa Loa (eye worm) hypothetical protein 0.0047 0.0389 0.1189
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.0534 0.148
Trypanosoma cruzi hypothetical protein, conserved 0.0076 0.0711 0.7487
Brugia malayi Niemann-Pick C1 protein precursor 0.011 0.1092 0.3772
Loa Loa (eye worm) hypothetical protein 0.0026 0.0158 0.0481
Echinococcus multilocularis musashi 0.0027 0.016 0.0155
Mycobacterium ulcerans lipase LipD 0.0076 0.0711 1
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.0909 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0055 0.0484 0.1631
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0368 0.0363
Mycobacterium tuberculosis Probable lipase LipE 0.0076 0.0711 0.1227
Mycobacterium ulcerans hypothetical protein 0.0076 0.0711 1
Mycobacterium leprae Probable lipase LipE 0.0076 0.0711 1
Brugia malayi latrophilin 2 splice variant baaae 0.0038 0.0287 0.0937
Brugia malayi Importin beta-1 subunit 0.0028 0.0181 0.0562
Plasmodium vivax hypothetical protein, conserved 0.0076 0.0711 1
Echinococcus granulosus Niemann Pick C1 protein 0.0157 0.162 0.494
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0076 0.0711 0.1227
Trypanosoma cruzi hypothetical protein, conserved 0.0076 0.0711 0.7487
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0026 0.0158 0.0167
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0026 0.0158 0.1193
Echinococcus granulosus lamin 0.0027 0.016 0.0473
Schistosoma mansoni hypothetical protein 0.0304 0.3274 1
Mycobacterium ulcerans esterase/lipase LipP 0.0076 0.0711 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0368 0.0363
Trichomonas vaginalis esterase, putative 0.0076 0.0711 0.7487
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.0368 0.1222
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.0368 0.1125
Loa Loa (eye worm) vesicular acetylcholine transporter unc-17 0.0267 0.286 0.8735
Schistosoma mansoni patched 1 0.0047 0.0389 0.1029
Echinococcus granulosus GPCR family 2 0.0018 0.0058 0.0162
Schistosoma mansoni hypothetical protein 0.0054 0.0464 0.1262
Loa Loa (eye worm) hypothetical protein 0.0076 0.0711 0.217
Echinococcus multilocularis survival motor neuron protein 1 0.0263 0.2818 0.2814
Loa Loa (eye worm) hypothetical protein 0.0018 0.0058 0.0178
Schistosoma mansoni hypothetical protein 0.0079 0.0749 0.2149
Plasmodium falciparum importin beta, putative 0.0028 0.0181 1
Schistosoma mansoni hypothetical protein 0.0045 0.037 0.097
Schistosoma mansoni transcription factor LCR-F1 0.0079 0.0749 0.2149
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.0534 0.148
Echinococcus granulosus expressed conserved protein 0.0103 0.1017 0.3096
Loa Loa (eye worm) hypothetical protein 0.0026 0.0158 0.0481
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0018 0.0058 0.0162
Loa Loa (eye worm) hypothetical protein 0.0028 0.0181 0.0552
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0054 0.0464 0.156
Mycobacterium tuberculosis Probable esterase LipL 0.0076 0.0711 0.1227
Echinococcus multilocularis vesicular acetylcholine transporter 0.0267 0.286 0.2856
Loa Loa (eye worm) hypothetical protein 0.0038 0.0287 0.0877
Echinococcus multilocularis expressed conserved protein 0.0103 0.1017 0.1013
Brugia malayi beta-lactamase family protein 0.0076 0.0711 0.2428
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.0534 0.7195
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0368 0.0964
Trypanosoma cruzi polo-like protein kinase, putative 0.0093 0.0909 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0368 0.0964
Trichomonas vaginalis D-aminoacylase, putative 0.0076 0.0711 0.7487
Onchocerca volvulus Serine\/threonine kinase homolog 0.0093 0.0909 0.2779
Loa Loa (eye worm) hypothetical protein 0.0076 0.0711 0.217
Toxoplasma gondii ABC1 family protein 0.0076 0.0711 1
Brugia malayi intermediate filament protein 0.0027 0.016 0.0489
Echinococcus multilocularis lamin dm0 0.0027 0.016 0.0155
Loa Loa (eye worm) hypothetical protein 0.0076 0.0711 0.217
Loa Loa (eye worm) beta-lactamase 0.0076 0.0711 0.217
Toxoplasma gondii aldehyde dehydrogenase 0.006 0.0534 0.6675
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0076 0.0711 0.1227
Schistosoma mansoni lamin 0.0027 0.016 0.0317
Trichomonas vaginalis D-aminoacylase, putative 0.0076 0.0711 0.7487
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.006 0.0534 0.0529
Onchocerca volvulus 0.0076 0.0711 0.2046
Schistosoma mansoni intermediate filament proteins 0.0027 0.016 0.0317
Trichomonas vaginalis CAMK family protein kinase 0.0046 0.038 0.3289
Echinococcus granulosus sterol regulatory element binding protein 0.0047 0.0389 0.1174
Mycobacterium tuberculosis Conserved protein 0.0076 0.0711 0.1227
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0076 0.0711 0.2428
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.006 0.0534 0.0889
Schistosoma mansoni lamin 0.0027 0.016 0.0317
Mycobacterium ulcerans hypothetical protein 0.0026 0.0158 0.1193
Schistosoma mansoni hypothetical protein 0.0184 0.1926 0.5807
Echinococcus multilocularis protein patched 0.0047 0.0389 0.0384
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.0534 0.7195
Trichomonas vaginalis conserved hypothetical protein 0.0047 0.0389 0.3413
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0018 0.0058 0.0053
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0076 0.0711 0.2028
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0026 0.0158 0.1193
Brugia malayi RNA, U transporter 1 0.0081 0.077 0.2639
Loa Loa (eye worm) hypothetical protein 0.0027 0.016 0.0489
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.006 0.0534 0.1618
Loa Loa (eye worm) hypothetical protein 0.0055 0.0484 0.1479
Leishmania major 4-coumarate:coa ligase-like protein 0.0026 0.0158 0.0472
Schistosoma mansoni hypothetical protein 0.0045 0.037 0.097
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0076 0.0711 1
Onchocerca volvulus 0.0076 0.0711 0.2046
Loa Loa (eye worm) hypothetical protein 0.0058 0.0508 0.1552
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.006 0.0534 0.5253
Echinococcus granulosus lamin dm0 0.0027 0.016 0.0473
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0026 0.0158 0.1193
Loa Loa (eye worm) latrophilin receptor protein 2 0.0018 0.0058 0.0178
Echinococcus multilocularis geminin 0.0184 0.1926 0.1922
Echinococcus granulosus Protein patched homolog 1 0.0047 0.0389 0.1174
Loa Loa (eye worm) hypothetical protein 0.002 0.0083 0.0252
Loa Loa (eye worm) hypothetical protein 0.002 0.0083 0.0252
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0018 0.0058 0.0053
Brugia malayi AMP-binding enzyme family protein 0.0026 0.0158 0.048
Echinococcus multilocularis GPCR, family 2 0.0018 0.0058 0.0053
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.0909 1
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0026 0.0158 0.0167
Mycobacterium tuberculosis Conserved protein 0.0076 0.0711 0.1227
Echinococcus granulosus survival motor neuron protein 1 0.0263 0.2818 0.8603
Loa Loa (eye worm) hypothetical protein 0.0263 0.2818 0.8605
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.0909 1
Onchocerca volvulus 0.0076 0.0711 0.2046
Onchocerca volvulus 0.0054 0.0464 0.1135
Echinococcus multilocularis lamin 0.0027 0.016 0.0155
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.002 0.0083 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0055 0.0484 0.1631
Schistosoma mansoni hypothetical protein 0.0045 0.037 0.097
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0368 0.111
Entamoeba histolytica acyl-CoA synthetase, putative 0.0026 0.0158 0.0382
Echinococcus multilocularis Niemann Pick C1 protein 0.011 0.1092 0.1087
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0076 0.0711 0.1227
Mycobacterium tuberculosis Probable lipase LipD 0.0076 0.0711 0.1227
Trichomonas vaginalis penicillin-binding protein, putative 0.0076 0.0711 0.7487
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.002 0.0083 0.0023
Loa Loa (eye worm) hypothetical protein 0.0076 0.0711 0.217
Entamoeba histolytica acyl-coA synthetase, putative 0.0026 0.0158 0.0382
Loa Loa (eye worm) hypothetical protein 0.002 0.0083 0.0252
Leishmania major 4-coumarate:coa ligase-like protein 0.0026 0.0158 0.0472
Loa Loa (eye worm) hypothetical protein 0.0026 0.0158 0.0481
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0483 0.5288 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0018 0.0058 0.0162
Trichomonas vaginalis penicillin-binding protein, putative 0.0076 0.0711 0.7487
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0055 0.0484 0.1479
Onchocerca volvulus 0.0027 0.016 0.001
Echinococcus granulosus intermediate filament protein 0.0027 0.016 0.0473
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0076 0.0711 0.217
Echinococcus granulosus snurportin 1 0.0304 0.3274 1
Loa Loa (eye worm) hypothetical protein 0.011 0.1092 0.3335
Brugia malayi AMP-binding enzyme family protein 0.0026 0.0158 0.048
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0018 0.0058 0.013
Schistosoma mansoni hypothetical protein 0.0038 0.0287 0.0712
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.0909 1
Loa Loa (eye worm) hypothetical protein 0.0076 0.0711 0.217
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.0534 0.7195
Echinococcus multilocularis sterol regulatory element binding protein 0.0047 0.0389 0.0384
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0093 0.0909 0.0904
Echinococcus multilocularis beta LACTamase domain containing family member 0.0076 0.0711 0.0705
Loa Loa (eye worm) intermediate filament protein 0.0027 0.016 0.0489
Brugia malayi CHE-14 protein 0.0047 0.0389 0.1297
Entamoeba histolytica serine/threonine protein kinase, putative 0.0093 0.0909 0.8111
Mycobacterium ulcerans acyl-CoA synthetase 0.0026 0.0158 0.1193
Schistosoma mansoni vesicular acetylcholine transporter 0.0267 0.286 0.8712
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0014 0.0021 0.0065
Entamoeba histolytica hypothetical protein 0.0079 0.0749 0.6473
Echinococcus granulosus beta LACTamase domain containing family member 0.0076 0.0711 0.2157
Echinococcus granulosus vesicular acetylcholine transporter 0.0267 0.286 0.8732
Loa Loa (eye worm) hypothetical protein 0.002 0.0083 0.0252
Echinococcus multilocularis importin subunit beta 1 0.0028 0.0181 0.0176
Trichomonas vaginalis D-aminoacylase, putative 0.0076 0.0711 0.7487
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.0909 1
Trypanosoma brucei hypothetical protein, conserved 0.0076 0.0711 0.7279
Entamoeba histolytica acyl-CoA synthetase, putative 0.0026 0.0158 0.0382
Echinococcus granulosus importin subunit beta 1 0.0028 0.0181 0.0537
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0047 0.0389 0.1189
Schistosoma mansoni kinase 0.0047 0.0393 0.1042
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0026 0.0158 0.1193
Plasmodium vivax importin-beta 2, putative 0.0028 0.0181 0.1565
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0079 0.0749 0.2276
Schistosoma mansoni importin beta-1 0.0028 0.0181 0.0381
Entamoeba histolytica hypothetical protein 0.0079 0.0749 0.6473
Schistosoma mansoni survival motor neuron protein 0.0054 0.0464 0.1262
Loa Loa (eye worm) hypothetical protein 0.002 0.0083 0.0252
Brugia malayi beta-lactamase 0.0076 0.0711 0.2428
Onchocerca volvulus Vesicular acetylcholine transporter homolog 0.0267 0.286 1
Brugia malayi hypothetical protein 0.0079 0.0749 0.2565
Entamoeba histolytica hypothetical protein 0.0079 0.0749 0.6473
Schistosoma mansoni serine/threonine protein kinase 0.0093 0.0909 0.2644
Loa Loa (eye worm) hypothetical protein 0.0076 0.0711 0.217
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0368 0.0964
Brugia malayi vesicular acetylcholine transporter unc-17 0.0267 0.286 1
Mycobacterium tuberculosis Probable hydrolase 0.0076 0.0711 0.1227
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0093 0.0909 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.0155 0.0473
Trypanosoma cruzi polo-like protein kinase, putative 0.0093 0.0909 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0079 0.0749 0.0744
Onchocerca volvulus 0.0027 0.016 0.001
Brugia malayi serine/threonine-protein kinase plk-2 0.0093 0.0909 0.3125
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0368 0.111
Echinococcus multilocularis Niemann Pick C1 protein 0.0157 0.162 0.1616
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0076 0.0711 0.2028
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.0909 1
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0111 0.1111 0.3274
Mycobacterium ulcerans beta-lactamase 0.0076 0.0711 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0026 0.0158 0.1193
Schistosoma mansoni hypothetical protein 0.0045 0.037 0.097
Leishmania major hypothetical protein, conserved 0.0076 0.0711 0.7487
Brugia malayi AMP-binding enzyme family protein 0.0026 0.0158 0.048
Echinococcus granulosus geminin 0.0184 0.1926 0.5875
Schistosoma mansoni hypothetical protein 0.0184 0.1926 0.5807
Trichomonas vaginalis CAMK family protein kinase 0.0046 0.038 0.3289
Echinococcus granulosus Niemann Pick C1 protein 0.011 0.1092 0.3324

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 372 nM Displacement of (-)-[3H]vesamicol from human VAChT expressed in rat PC12 A123.7 cells after 20 hrs ChEMBL. 21732626
Ki (binding) = 26646 nM Displacement of (+)-[3H]pentazocine from sigma 1 receptor in guinea pig brain membrane homogenates after 90 mins by liquid scintillation counting ChEMBL. 21732626

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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