Detailed information for compound 102741

Basic information

Technical information
  • TDR Targets ID: 102741
  • Name: 3,5-diethyl-N-[[(2S)-1-ethylpyrrolidin-2-yl]m ethyl]-2-hydroxy-6-methoxybenzamide
  • MW: 334.453 | Formula: C19H30N2O3
  • H donors: 2 H acceptors: 2 LogP: 3.92 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN1CCC[C@H]1CNC(=O)c1c(O)c(CC)cc(c1OC)CC
  • InChi: 1S/C19H30N2O3/c1-5-13-11-14(6-2)18(24-4)16(17(13)22)19(23)20-12-15-9-8-10-21(15)7-3/h11,15,22H,5-10,12H2,1-4H3,(H,20,23)/t15-/m0/s1
  • InChiKey: CLYMXDQVLPUPJD-HNNXBMFYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3,5-diethyl-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-hydroxy-6-methoxy-benzamide
  • 3,5-diethyl-N-[[(2S)-1-ethyl-2-pyrrolidinyl]methyl]-2-hydroxy-6-methoxybenzamide
  • PDSP2_000915

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Dopamine 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 ko:K04136 adrenergic receptor, alpha 1b, putative Dopamine receptor   475 aa 405 aa 33.3 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Dopamine receptor   475 aa 398 aa 34.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi cytochrome P450, putative 0.0021 0.0944 1
Schistosoma mansoni ap endonuclease 0.0018 0.0501 0.0501
Loa Loa (eye worm) cytochrome P450 family protein 0.0049 0.4111 0.6345
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0021 0.0944 0.1889
Treponema pallidum exodeoxyribonuclease (exoA) 0.0018 0.0501 0.5
Echinococcus granulosus CREB binding protein 0.0016 0.0365 0.0365
Trypanosoma brucei cytochrome P450, putative 0.0021 0.0944 1
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0018 0.0501 0.0786
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0056 0.4998 1
Loa Loa (eye worm) CYP4Cod1 0.0021 0.0944 0.1457
Brugia malayi exodeoxyribonuclease III family protein 0.0018 0.0501 0.0501
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0053 0.4559 0.7036
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0018 0.0501 0.5309
Loa Loa (eye worm) CBP-B 0.0069 0.6479 1
Schistosoma mansoni CREB-binding protein 2 0.01 1 1
Trypanosoma cruzi cytochrome P450, putative 0.0021 0.0944 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0021 0.0944 0.1457
Loa Loa (eye worm) cytochrome P450 family protein 0.0021 0.0944 0.1457
Brugia malayi Cytochrome P450 family protein 0.0021 0.0944 0.0944
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0056 0.4998 1
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0056 0.4998 0.4998
Schistosoma mansoni CREB-binding protein 1 (SmCBP1) 0.01 1 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0018 0.0501 0.5309
Echinococcus multilocularis CREB binding protein 0.0068 0.6379 1
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0.0501 0.5
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0018 0.0501 0.1003
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0018 0.0501 0.5309
Brugia malayi Cytochrome P450 family protein 0.0049 0.4111 0.4111
Echinococcus multilocularis CREB binding protein 0.0016 0.0365 0.0572
Toxoplasma gondii exonuclease III APE 0.0018 0.0501 1
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0056 0.4998 0.7835
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0018 0.0501 0.0501
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0018 0.0501 0.5
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0018 0.0501 0.5
Trichomonas vaginalis ap endonuclease, putative 0.0018 0.0501 0.5
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0056 0.4998 1
Schistosoma mansoni ap endonuclease 0.0018 0.0501 0.0501
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0056 0.4998 0.4998
Brugia malayi Cytochrome P450 family protein 0.0021 0.0944 0.0944
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0.0501 0.5
Echinococcus multilocularis CREB binding protein 0.0016 0.0365 0.0572
Trichomonas vaginalis ap endonuclease, putative 0.0018 0.0501 0.5
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0018 0.0501 0.1003
Echinococcus granulosus CREB binding protein 0.01 1 1
Echinococcus granulosus CREB binding protein 0.0062 0.5583 0.5583
Echinococcus granulosus CREB binding protein 0.0016 0.0365 0.0365
Mycobacterium leprae Conserved hypothetical protein 0.0013 0 0.5
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0018 0.0501 0.0773
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0018 0.0501 0.5
Leishmania major cytochrome p450-like protein 0.0021 0.0944 0.1889
Echinococcus multilocularis CREB binding protein 0.0016 0.0365 0.0572
Loa Loa (eye worm) hypothetical protein 0.0047 0.3886 0.5997
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0056 0.4998 1
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0018 0.0501 0.1003
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0056 0.4998 0.4998
Mycobacterium leprae putative cytochrome p450 0.0013 0 0.5

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 0.076 uM kg-1 In vivo inhibition of apomorphine induced hyperactivity in rats. ChEMBL. 3941414
ED50 (functional) = 0.46 uM kg-1 In vivo inhibition of apomorphine induced stereotypy in rats. ChEMBL. 3941414
IC50 (binding) = 0.0018 uM Antidopamine activity in vitro by ability to displace [3H]-spiperone from rat brain striatal preparations. ChEMBL. 3941414
IC50 (binding) = 0.0018 uM Antidopamine activity in vitro by ability to displace [3H]-spiperone from rat brain striatal preparations. ChEMBL. 3941414
LD50 (ADMET) = 530 uM kg-1 Compound was tested for its acute toxicity in rat after ip administration ChEMBL. 3941414
pI = 8.42 The isoelectric point (pI) as the arithmetic mean of pKa1 and pKa2 ChEMBL. 8423592
PKa1 = 7.28 Dissociation constants determined by potentiometry at 25 degree celsius (phenolic group) ChEMBL. 8423592
PKa2 = 9.55 Dissociation constants determined by potentiometry at 25 degree celsius (Amino group) ChEMBL. 8423592
Z (ADMET) = 56 % Percent of zwitter ion formed, was determined at pH 7.4 ChEMBL. 8423592

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

2 literature references were collected for this gene.

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