Detailed information for compound 1039921

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 396.498 | Formula: C24H29FN2O2
  • H donors: 1 H acceptors: 2 LogP: 3.31 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O[C@H]1CN(CC[C@@H]1N1CCC(CC1)C(=O)c1ccc(cc1)F)Cc1ccccc1
  • InChi: 1S/C24H29FN2O2/c25-21-8-6-19(7-9-21)24(29)20-10-14-27(15-11-20)22-12-13-26(17-23(22)28)16-18-4-2-1-3-5-18/h1-9,20,22-23,28H,10-17H2/t22-,23-/m0/s1
  • InChiKey: JJVDBCCVPCVKPZ-GOTSBHOMSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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
Cavia porcellus Sigma-1 receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Onchocerca volvulus Vesicular acetylcholine transporter homolog 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
Candida albicans sterol C8-C7 isomerase Get druggable targets OG5_131051 All targets in OG5_131051
Trypanosoma cruzi C-8 sterol isomerase, putative Get druggable targets OG5_131051 All targets in OG5_131051
Leishmania mexicana C-8 sterol isomerase-like protein Get druggable targets OG5_131051 All targets in OG5_131051
Leishmania donovani C-8 sterol isomerase-like protein Get druggable targets OG5_131051 All targets in OG5_131051
Trypanosoma brucei C-8 sterol isomerase, putative Get druggable targets OG5_131051 All targets in OG5_131051
Schistosoma mansoni vesicular acetylcholine transporter Get druggable targets OG5_133283 All targets in OG5_133283
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131051 All targets in OG5_131051
Leishmania braziliensis C-8 sterol isomerase-like protein Get druggable targets OG5_131051 All targets in OG5_131051
Brugia malayi ERG2 and Sigma1 receptor like protein Get druggable targets OG5_131051 All targets in OG5_131051
Candida albicans sterol C8-C7 isomerase Get druggable targets OG5_131051 All targets in OG5_131051
Echinococcus multilocularis vesicular acetylcholine transporter Get druggable targets OG5_133283 All targets in OG5_133283
Leishmania infantum C-8 sterol isomerase-like protein Get druggable targets OG5_131051 All targets in OG5_131051
Brugia malayi vesicular acetylcholine transporter unc-17 Get druggable targets OG5_133283 All targets in OG5_133283
Schistosoma japonicum ko:K08155 MFS transporter, DHA1 family, solute carrier family 18 (vesicular, putative Get druggable targets OG5_133283 All targets in OG5_133283
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131051 All targets in OG5_131051
Trypanosoma brucei gambiense C-8 sterol isomerase, putative Get druggable targets OG5_131051 All targets in OG5_131051
Leishmania major C-8 sterol isomerase-like protein Get druggable targets OG5_131051 All targets in OG5_131051
Trypanosoma congolense C-8 sterol isomerase, putative Get druggable targets OG5_131051 All targets in OG5_131051
Echinococcus granulosus vesicular acetylcholine transporter Get druggable targets OG5_133283 All targets in OG5_133283
Trypanosoma congolense C-8 sterol isomerase, putative Get druggable targets OG5_131051 All targets in OG5_131051
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
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.005 0.0614 0.0436
Schistosoma mansoni hypothetical protein 0.0032 0.0228 0.0433
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0046 0.0548 0.104
Brugia malayi Pre-SET motif family protein 0.0062 0.087 0.0959
Echinococcus multilocularis geminin 0.0184 0.3501 0.6645
Loa Loa (eye worm) hypothetical protein 0.0146 0.2673 0.2946
Onchocerca volvulus 0.0062 0.087 0.087
Brugia malayi Pre-SET motif family protein 0.0429 0.8732 0.9625
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0534 0.1015
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0534 0.1015
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0051 0.0635 0.07
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0062 0.087 0.1652
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.005 0.0614 0.0436
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.005 0.0614 0.0436
Loa Loa (eye worm) hypothetical protein 0.0097 0.1622 0.1788
Echinococcus granulosus geminin 0.0184 0.3501 0.6645
Schistosoma mansoni hypothetical protein 0.0184 0.3501 0.6645
Echinococcus multilocularis mitogen activated protein kinase 3 0.005 0.0614 0.1165
Schistosoma mansoni zinc finger protein 0.0032 0.0228 0.0433
Schistosoma mansoni bromodomain containing protein 0.013 0.2344 0.445
Echinococcus granulosus vesicular acetylcholine transporter 0.0267 0.5268 1
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.005 0.0614 0.0436
Onchocerca volvulus Vesicular acetylcholine transporter homolog 0.0267 0.5268 0.5268
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0097 0.1622 0.3079
Schistosoma mansoni hypothetical protein 0.0043 0.0464 0.088
Loa Loa (eye worm) hypothetical protein 0.0088 0.1434 0.1581
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.005 0.0614 0.0677
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0445 0.9072 1
Echinococcus multilocularis mitogen activated protein kinase 0.005 0.0614 0.1165
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0097 0.1622 0.3079
Brugia malayi MAP kinase sur-1 0.005 0.0614 0.0677
Loa Loa (eye worm) bromodomain containing protein 0.0036 0.0333 0.0367
Loa Loa (eye worm) hypothetical protein 0.0035 0.0293 0.0323
Echinococcus granulosus mitogen activated protein kinase 3 0.005 0.0614 0.1165
Loa Loa (eye worm) vesicular acetylcholine transporter unc-17 0.0267 0.5268 0.5808
Schistosoma mansoni serine/threonine protein kinase 0.005 0.0614 0.1165
Echinococcus multilocularis methyl CpG binding domain protein 2 0.0035 0.0306 0.058
Giardia lamblia Kinase, CMGC MAPK 0.005 0.0614 0.5
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0062 0.087 0.1652
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0534 0.1015
Echinococcus granulosus mitogen activated protein kinase 0.005 0.0614 0.1165
Loa Loa (eye worm) hypothetical protein 0.0051 0.0635 0.07
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0074 0.1138 0.2161
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.005 0.0614 0.0436
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0534 0.1015
Loa Loa (eye worm) PHD-finger family protein 0.0043 0.0464 0.0511
Schistosoma mansoni zinc finger protein 0.004 0.0417 0.0791
Trichomonas vaginalis set domain proteins, putative 0.0488 1 1
Schistosoma mansoni hypothetical protein 0.0035 0.0293 0.0556
Echinococcus granulosus histone lysine methyltransferase setb 0.0097 0.1622 0.3079
Echinococcus multilocularis zinc finger protein 0.004 0.0417 0.0791
Brugia malayi Bromodomain containing protein 0.0155 0.2861 0.3154
Leishmania major C-8 sterol isomerase-like protein 0.0445 0.9072 1
Brugia malayi Bromodomain containing protein 0.0079 0.1243 0.137
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0534 0.1015
Schistosoma mansoni methyl-cpg binding protein mbd 0.0035 0.0306 0.058
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0429 0.8732 0.9625
Loa Loa (eye worm) hypothetical protein 0.0084 0.135 0.1488
Echinococcus multilocularis vesicular acetylcholine transporter 0.0267 0.5268 1
Brugia malayi PHD-finger family protein 0.0051 0.0652 0.0719
Echinococcus granulosus methyl CpG binding domain protein 2 0.0035 0.0306 0.058
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0534 0.1015
Loa Loa (eye worm) hypothetical protein 0.0445 0.9072 1
Plasmodium vivax SET domain protein, putative 0.0062 0.087 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.0534 0.0589
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0046 0.0548 0.104
Schistosoma mansoni hypothetical protein 0.0184 0.3501 0.6645
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0059 0.0822 0.156
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0051 0.0635 0.07
Schistosoma mansoni vesicular acetylcholine transporter 0.0267 0.5268 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0534 0.1015
Loa Loa (eye worm) hypothetical protein 0.0079 0.1246 0.1373
Brugia malayi ERG2 and Sigma1 receptor like protein 0.0445 0.9072 1
Trypanosoma brucei C-8 sterol isomerase, putative 0.0445 0.9072 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.0534 0.0589
Schistosoma mansoni methyl-cpg binding protein mbd 0.0035 0.0306 0.058
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.0293 0.0323
Echinococcus granulosus fetal alzheimer antigen falz 0.0046 0.0548 0.104
Echinococcus granulosus zinc finger protein 0.004 0.0417 0.0791
Trypanosoma brucei protein kinase, putative 0.005 0.0614 0.0436
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.005 0.0614 0.0436
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0097 0.1622 0.3079
Loa Loa (eye worm) hypothetical protein 0.0227 0.4418 0.4871
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0062 0.087 0.1652
Brugia malayi vesicular acetylcholine transporter unc-17 0.0267 0.5268 0.5808
Brugia malayi Calcitonin receptor-like protein seb-1 0.0051 0.0635 0.07
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0123 0.2186 0.415
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0074 0.1138 0.2161
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.005 0.0614 0.0436
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0062 0.087 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0123 0.2186 0.415

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 1.36 nM Displacement of (+)-[3H]pentazocine from sigma 1 receptor in guinea pig brain membrane homogenates after 90 mins by liquid scintillation counting ChEMBL. 21732626
Ki (binding) = 401 nM Displacement of (-)-[3H]vesamicol from human VAChT expressed in rat PC12 A123.7 cells after 20 hrs 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.