Detailed information for compound 53610

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 371.434 | Formula: C19H25N5O3
  • H donors: 2 H acceptors: 4 LogP: 1.73 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: C=CCN1CCCC1CNC(=O)c1cc2nn[nH]c2cc1OC(C(=O)C)C
  • InChi: 1S/C19H25N5O3/c1-4-7-24-8-5-6-14(24)11-20-19(26)15-9-16-17(22-23-21-16)10-18(15)27-13(3)12(2)25/h4,9-10,13-14H,1,5-8,11H2,2-3H3,(H,20,26)(H,21,22,23)
  • InChiKey: BAXUVFHDSHJTER-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
Rattus norvegicus Dopamine D2 receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma japonicum Octopamine receptor, putative Dopamine D2 receptor   444 aa 456 aa 29.4 %
Echinococcus multilocularis g protein coupled receptor Dopamine D2 receptor   444 aa 465 aa 21.5 %
Schistosoma mansoni muscarinic acetylcholine (GAR) receptor Dopamine D2 receptor   444 aa 487 aa 23.8 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Dopamine D2 receptor   444 aa 432 aa 30.8 %
Echinococcus granulosus g protein coupled receptor Dopamine D2 receptor   444 aa 457 aa 21.0 %
Schistosoma mansoni biogenic amine (dopamine) receptor Dopamine D2 receptor   444 aa 494 aa 26.3 %
Onchocerca volvulus Glycoprotein hormone beta 5 homolog Dopamine D2 receptor   444 aa 476 aa 24.2 %
Schistosoma mansoni biogenic amine receptor Dopamine D2 receptor   444 aa 452 aa 30.1 %
Onchocerca volvulus Dopamine D2 receptor   444 aa 418 aa 23.0 %
Schistosoma mansoni amine GPCR Dopamine D2 receptor   444 aa 424 aa 32.1 %
Echinococcus granulosus biogenic amine 5HT receptor Dopamine D2 receptor   444 aa 429 aa 31.7 %
Loa Loa (eye worm) hypothetical protein Dopamine D2 receptor   444 aa 433 aa 21.2 %
Echinococcus multilocularis serotonin receptor Dopamine D2 receptor   444 aa 428 aa 31.3 %
Onchocerca volvulus RB1-inducible coiled-coil protein 1 homolog Dopamine D2 receptor   444 aa 474 aa 23.4 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Dopamine D2 receptor   444 aa 440 aa 30.0 %
Schistosoma japonicum ko:K04207 neuropeptide Y receptor Y5, putative Dopamine D2 receptor   444 aa 386 aa 19.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0057 0.0291 0.0247
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0667 1 1
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0133 0.1508 1
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0082 0.0687 0.0644
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative 0.0667 1 1
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0085 0.0744 0.0702
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.011 0.114 0.11
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0054 0.0243 0.0199
Mycobacterium ulcerans polyketide synthase 0.0082 0.0687 0.0687
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.007 0.0508 0.0508
Mycobacterium ulcerans polyketide synthase 0.0085 0.0744 0.0744
Entamoeba histolytica fatty acid elongase, putative 0.0087 0.0765 0.5
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0061 0.0365 0.2574
Schistosoma mansoni 3-oxoacyl-[ACP] synthase 0.0083 0.0716 0.5
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.007 0.0508 0.0508
Loa Loa (eye worm) hypothetical protein 0.0056 0.0284 0.0377
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 0.0667 1 1
Mycobacterium ulcerans thioesterase 0.0048 0.0151 0.0151
Mycobacterium leprae 3-oxoacyl-[acyl-carrier-protein] synthase 1 KasA (BETA-KETOACYL-ACP SYNTHASE) (KAS I) 0.0045 0.0102 0.0412
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0082 0.0687 0.581
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0062 0.0376 0.0376
Trypanosoma brucei beta-ketoacyl-ACP synthase 0.0083 0.0716 0.5
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0047 0.0141 0.0096
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier protein] synthase 1 KasA (beta-ketoacyl-ACP synthase) (KAS I) 0.0045 0.0102 0.0057
Onchocerca volvulus 0.0124 0.1366 0.9517
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0071 0.052 0.0477
Mycobacterium ulcerans polyketide synthase Pks13 0.011 0.114 0.114
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0044 0.0085 0.004
Toxoplasma gondii 3-oxoacyl-acyl-carrier protein synthase I/II, putative 0.0083 0.0716 0.9454
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0085 0.0744 0.6337
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 0.0667 1 1
Loa Loa (eye worm) beta-ketoacyl synthase domain-containing protein 0.0083 0.0716 0.4429
Mycobacterium tuberculosis Polyketide synthase Pks13 0.011 0.114 0.11
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.0667 1 1
Mycobacterium tuberculosis Polyketide synthase Pks2 0.008 0.0659 0.0616
Mycobacterium ulcerans Type I modular polyketide synthase 0.0082 0.0687 0.0687
Echinococcus granulosus 3 oxoacyl acyl carrier protein synthase 0.0083 0.0716 0.5
Trypanosoma cruzi beta-ketoacyl synthase family protein, putative 0.0083 0.0716 0.5
Toxoplasma gondii type I fatty acid synthase, putative 0.0085 0.0744 1
Trypanosoma cruzi beta-ketoacyl synthase family protein, putative 0.0083 0.0716 0.5
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier protein] synthase 2 KasB (beta-ketoacyl-ACP synthase) (KAS I) 0.0045 0.0102 0.0057
Leishmania major beta-ketoacyl synthase family protein, putative,3-oxoacyl-acyl carrier protein synthase ii, putative 0.0083 0.0716 0.5
Loa Loa (eye worm) fatty acid synthase 0.0057 0.0291 0.045
Entamoeba histolytica fatty acid elongase, putative 0.0087 0.0765 0.5
Echinococcus multilocularis 3 oxoacyl (acyl carrier protein) synthase 0.0083 0.0716 0.5
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.007 0.0508 0.4155
Onchocerca volvulus Fatty acid synthase homolog 0.0128 0.1423 1
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0085 0.0744 0.0744
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0082 0.0687 0.0687
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.0042 0.0058 0.0013
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0085 0.0744 0.0744
Mycobacterium leprae Polyketide synthase Pks13 0.011 0.114 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0082 0.0687 0.581
Toxoplasma gondii type I fatty acid synthase, putative 0.0065 0.0423 0.3708
Loa Loa (eye worm) hypothetical protein 0.0121 0.131 1
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0085 0.0744 0.0702
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0085 0.0744 0.0702
Mycobacterium ulcerans thioesterase TesA 0.0048 0.0151 0.0151
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0085 0.0744 0.6337
Mycobacterium ulcerans fatty acid synthase Fas 0.0042 0.0058 0.0058
Mycobacterium leprae Probable polyketide synthase Pks1 0.0085 0.0744 0.6337
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0082 0.0687 0.0644
Entamoeba histolytica fatty acid elongase, putative 0.0087 0.0765 0.5
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0667 1 1
Mycobacterium ulcerans Type I modular polyketide synthase 0.0082 0.0687 0.0687
Mycobacterium leprae 3-oxoacyl-[acyl-carrier-protein] synthase 2 KasB (BETA-KETOACYL-ACP SYNTHASE) (KAS I) 0.0045 0.0102 0.0412
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0083 0.0716 0.3737
Mycobacterium ulcerans polyketide synthase Pks9 0.0062 0.0376 0.0376
Entamoeba histolytica fatty acid elongase, putative 0.0087 0.0765 0.5
Mycobacterium ulcerans 3-oxoacyl-(acyl carrier protein) synthase II 0.0083 0.0716 0.0716
Plasmodium falciparum beta-ketoacyl-ACP synthase III 0.0667 1 1
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0048 0.0151 0.0858
Mycobacterium tuberculosis Probable thioesterase TesA 0.0048 0.0151 0.0106
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0082 0.0687 0.3507
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0062 0.0376 0.2941
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.008 0.0659 0.0616
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0082 0.0687 0.0644
Mycobacterium ulcerans Type I modular polyketide synthase 0.0082 0.0687 0.0687
Entamoeba histolytica fatty acid elongase, putative 0.0087 0.0765 0.5
Mycobacterium ulcerans 3-oxoacyl-(acyl carrier protein) synthase II 0.0083 0.0716 0.0716

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) > 3 mg kg-1 In vivo antagonism activity against dopamine D2 receptor was measured as emesis in dog when administered subcutaneously ChEMBL. 3397992
ED50 (functional) > 3 mg kg-1 In vivo antagonism activity against dopamine D2 receptor was measured as emesis in dog when administered subcutaneously ChEMBL. 3397992
ED50 (functional) > 40 mg kg-1 In vivo antagonistic activity against dopamine D2 receptor was measured as catalepsy in rat when administered subcutaneously ChEMBL. 3397992
ED50 (functional) > 40 mg kg-1 In vivo antagonism activity against D2 receptor was measured as stereotypy in rat when administered subcutaneously ChEMBL. 3397992
ED50 (functional) > 40 mg kg-1 In vivo antagonistic activity against dopamine D2 receptor was measured as catalepsy in rat when administered subcutaneously ChEMBL. 3397992
ED50 (functional) > 40 mg kg-1 In vivo antagonism activity against D2 receptor was measured as stereotypy in rat when administered subcutaneously ChEMBL. 3397992
Emetic episodes (functional) = 5.7 In vivo antagonism of cisplatin-induced emesis in ferret measured as emetic episodes, twice the dose of 3 mg/kg and in 3 ferrets ChEMBL. 3397992
IC50 (binding) > 1000 nM In vitro antagonistic activity against Dopamine receptor D2 was evaluated for the inhibition of [3H]-spiperone binding ChEMBL. 3397992
IC50 (binding) > 1000 nM In vitro antagonistic activity against Dopamine receptor D2 was evaluated for the inhibition of [3H]-spiperone binding ChEMBL. 3397992
Protection (functional) = 21 % In vivo antagonism of cisplatin-induced emesis in ferret measured as percentage protection for twice the dose of 3 mg/kg and in 3 ferrets ChEMBL. 3397992

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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