Detailed information for compound 433966

Basic information

Technical information
  • TDR Targets ID: 433966
  • Name: 5-chloro-N-[1-[[(2R)-1-(3-morpholin-4-ylpropy lamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]c yclopentyl]-1-benzothiophene-2-carboxamide
  • MW: 597.168 | Formula: C31H37ClN4O4S
  • H donors: 3 H acceptors: 3 LogP: 4.94 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C([C@H](NC(=O)C1(CCCC1)NC(=O)c1cc2c(s1)ccc(c2)Cl)Cc1ccccc1)NCCCN1CCOCC1
  • InChi: 1S/C31H37ClN4O4S/c32-24-9-10-26-23(20-24)21-27(41-26)29(38)35-31(11-4-5-12-31)30(39)34-25(19-22-7-2-1-3-8-22)28(37)33-13-6-14-36-15-17-40-18-16-36/h1-3,7-10,20-21,25H,4-6,11-19H2,(H,33,37)(H,34,39)(H,35,38)/t25-/m1/s1
  • InChiKey: DVEZRJMAJLAJHO-RUZDIDTESA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[1-[[(1R)-1-benzyl-2-(3-morpholinopropylamino)-2-oxo-ethyl]carbamoyl]cyclopentyl]-5-chloro-benzothiophene-2-carboxamide
  • N-[1-[[[(1R)-1-benzyl-2-(3-morpholinopropylamino)-2-oxoethyl]amino]-oxomethyl]cyclopentyl]-5-chloro-2-benzothiophenecarboxamide
  • 5-chloro-N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenyl-propan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
  • N-[1-[[(1R)-1-benzyl-2-keto-2-(3-morpholinopropylamino)ethyl]carbamoyl]cyclopentyl]-5-chloro-benzothiophene-2-carboxamide
  • 5-chloro-N-[1-[[(1R)-2-(3-morpholinopropylamino)-2-oxo-1-(phenylmethyl)ethyl]carbamoyl]cyclopentyl]benzothiophene-2-carboxamide
  • 5-chloro-N-[1-[[[(1R)-2-(3-morpholinopropylamino)-2-oxo-1-(phenylmethyl)ethyl]amino]-oxomethyl]cyclopentyl]-2-benzothiophenecarboxamide
  • N-[1-[[(1R)-1-(benzyl)-2-keto-2-(3-morpholinopropylamino)ethyl]carbamoyl]cyclopentyl]-5-chloro-benzothiophene-2-carboxamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens tachykinin receptor 2 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0337 0.5717 1
Trypanosoma brucei unspecified product 0.008 0.0456 0.0259
Leishmania major mitochondrial DNA polymerase beta 0.0337 0.5717 1
Echinococcus multilocularis DNA polymerase zeta catalytic subunit 0.0108 0.1029 0.1717
Entamoeba histolytica DNA polymerase delta catalytic subunit, putative 0.0303 0.5019 1
Trichomonas vaginalis thymidylate kinase, putative 0.0072 0.0288 0.0491
Brugia malayi DNA polymerase delta catalytic subunit 0.0303 0.5019 1
Echinococcus multilocularis DNA polymerase delta catalytic subunit 0.0303 0.5019 1
Trypanosoma cruzi DNA polymerase epsilon catalytic subunit, putative 0.0108 0.1029 0.15
Echinococcus granulosus DNA polymerase alpha catalytic subunit 0.0152 0.1934 0.3595
Loa Loa (eye worm) DNA-directed DNA polymerase III 0.0303 0.5019 1
Chlamydia trachomatis thymidylate kinase 0.0072 0.0288 0.5
Plasmodium falciparum DNA polymerase epsilon catalytic subunit A, putative 0.006 0.0044 0.0087
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0337 0.5717 0.5628
Trichomonas vaginalis DNA polymerase delta catalytic subunit, putative 0.0108 0.1029 0.1981
Trichomonas vaginalis DNA polymerase alpha catalytic subunit, putative 0.0118 0.123 0.2384
Trypanosoma brucei DNA polymerase alpha catalytic subunit 0.0118 0.123 0.1049
Trypanosoma brucei hypothetical protein, conserved 0.008 0.0456 0.0259
Echinococcus granulosus thymidylate kinase 0.0072 0.0288 0.0178
Schistosoma mansoni DNA polymerase alpha catalytic subunit 0.0152 0.1934 0.1767
Schistosoma mansoni thymidylate kinase 0.0072 0.0288 0.0088
Schistosoma mansoni DNA polymerase epsilon catalytic subunit 0.0108 0.1029 0.0844
Echinococcus granulosus dna polymerase epsilon catalytic subunit a 0.0108 0.1029 0.1717
Trypanosoma cruzi thymidylate kinase, putative 0.0072 0.0288 0.0156
Trichomonas vaginalis DNA polymerase II, putative 0.0118 0.123 0.2384
Echinococcus multilocularis thymidylate kinase 0.0072 0.0288 0.0178
Loa Loa (eye worm) hypothetical protein 0.0175 0.2402 0.4739
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0337 0.5717 1
Onchocerca volvulus DNA polymerase epsilon catalytic subunit A homolog 0.0108 0.1029 0.1717
Schistosoma mansoni DNA polymerase delta catalytic subunit 0.0303 0.5019 0.4916
Wolbachia endosymbiont of Brugia malayi thymidylate kinase 0.0072 0.0288 1
Trichomonas vaginalis ribonuclease H1, putative 0.0068 0.0202 0.0318
Loa Loa (eye worm) thymidylate kinase 0.0072 0.0288 0.0491
Trypanosoma cruzi DNA polymerase epsilon catalytic subunit, putative 0.0108 0.1029 0.15
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.016 0.2081 0.3407
Trypanosoma brucei DNA polymerase delta catalytic subunit, putative 0.0303 0.5019 0.4916
Giardia lamblia DNA polymerase delta, catalytic subunit 0.0303 0.5019 1
Trichomonas vaginalis thymidylate kinase, putative 0.0072 0.0288 0.0491
Toxoplasma gondii DNA polymerase 0.0303 0.5019 1
Onchocerca volvulus DNA polymerase alpha catalytic subunit homolog 0.0175 0.2402 0.4566
Brugia malayi DNA polymerase family B, exonuclease domain containing protein 0.0108 0.1029 0.1717
Trichomonas vaginalis DNA polymerase zeta catalytic subunit, putative 0.0303 0.5019 1
Leishmania major DNA polymerase epsilon catalytic subunit, putative 0.0108 0.1029 0.15
Trypanosoma brucei thymidylate kinase, putative 0.0072 0.0288 0.0088
Brugia malayi DNA polymerase alpha catalytic subunit 0.0141 0.1698 0.3105
Trichomonas vaginalis DNA polymerase alpha catalytic subunit, putative 0.0108 0.1029 0.1981
Toxoplasma gondii DNA polymerase family B protein 0.0108 0.1029 0.1717
Brugia malayi thymidylate kinase 0.0072 0.0288 0.0178
Leishmania major DNA polymerase delta catalytic subunit, putative 0.0303 0.5019 0.8735
Entamoeba histolytica Thymidylate kinase, putative 0.0072 0.0288 0.0574
Trypanosoma brucei retrotransposon hot spot protein 4 (RHS4), interrupted 0.008 0.0456 0.0259
Trypanosoma cruzi DNA polymerase delta catalytic subunit, putative 0.0303 0.5019 0.8735
Brugia malayi DNA polymerase family B containing protein 0.0108 0.1029 0.1717
Trypanosoma brucei DNA polymerase epsilon catalytic subunit, putative 0.0108 0.1029 0.0844
Trypanosoma brucei ingi protein (ORF1) 0.008 0.0456 0.0259
Giardia lamblia DNA polymerase alpha subunit A 0.0092 0.0704 0.1042
Trypanosoma brucei ingi protein (ORF1) 0.008 0.0456 0.0259
Echinococcus granulosus DNA polymerase delta catalytic subunit 0.0303 0.5019 1
Onchocerca volvulus DNA polymerase homolog 0.0108 0.1029 0.1717
Mycobacterium tuberculosis Conserved hypothetical protein 0.0178 0.245 1
Giardia lamblia DNA polymerase epsilon, catalytic subunit 0.0108 0.1029 0.1717
Plasmodium falciparum thymidylate kinase 0.0072 0.0288 0.0574
Plasmodium vivax DNA polymerase delta catalytic subunit, putative 0.0303 0.5019 1
Trypanosoma brucei RNA helicase, putative 0.0547 1 1
Trypanosoma cruzi DNA polymerase I alpha catalytic subunit, putative 0.0118 0.123 0.1863
Trypanosoma brucei DNA polymerase zeta catalytic subunit, putative 0.0108 0.1029 0.0844
Echinococcus multilocularis dna polymerase epsilon catalytic subunit a 0.0108 0.1029 0.1717
Schistosoma mansoni thymidylate kinase 0.0072 0.0288 0.0088
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.016 0.2081 0.1917
Mycobacterium ulcerans hypothetical protein 0.0178 0.245 1
Trypanosoma cruzi DNA polymerase delta catalytic subunit, putative 0.0243 0.3789 0.6505
Treponema pallidum thymidylate kinase (tmk) 0.0072 0.0288 1
Plasmodium vivax DNA polymerase epsilon, catalytic subunit a, putative 0.0108 0.1029 0.1567
Leishmania major thymidylate kinase-like protein 0.0072 0.0288 0.0156
Leishmania major DNA polymerase I alpha catalytic subunit, putative 0.0118 0.123 0.1863
Giardia lamblia CDC8 0.0072 0.0288 0.0178
Echinococcus multilocularis DNA polymerase alpha catalytic subunit 0.0152 0.1934 0.3595
Mycobacterium leprae probable thymidylate kinase Tmk (dTMP KINASE) (THYMIDYLIC ACID KINASE) (TMPK) 0.0072 0.0288 0.5
Echinococcus granulosus DNA polymerase zeta catalytic subunit 0.0108 0.1029 0.1717
Schistosoma mansoni DNA polymerase zeta catalytic subunit 0.0108 0.1029 0.0844
Onchocerca volvulus Putative thymidylate kinase 0.0072 0.0288 0.0178
Toxoplasma gondii thymidylate kinase 0.0072 0.0288 0.0178
Plasmodium vivax DNA polymerase alpha, putative 0.0141 0.1698 0.2979
Trypanosoma cruzi thymidylate kinase, putative 0.0072 0.0288 0.0156
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.016 0.2081 0.3407
Onchocerca volvulus DNA polymerase delta catalytic subunit homolog 0.0303 0.5019 1
Plasmodium falciparum DNA polymerase delta catalytic subunit 0.0303 0.5019 1
Schistosoma mansoni hypothetical protein 0.0072 0.0288 0.0088
Trypanosoma brucei thymidylate kinase, putative 0.0072 0.0288 0.0088
Plasmodium vivax DNA polymerase zeta catalytic subunit, putative 0.0108 0.1029 0.1567
Toxoplasma gondii DNA polymerase (pol2) superfamily protein 0.0141 0.1698 0.3105

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = -8.82 Displacement of [125I]neurokinin A from human recombinant NK2 receptor ChEMBL. 17850056
Log Ki (binding) = 8.82 Displacement of [125I]neurokinin A from human recombinant NK2 receptor ChEMBL. 17850056
Papp (ADMET) = 5.9 10^-6 cm/s Apparent permeability across human Caco2 cells ChEMBL. 17850056
Papp (ADMET) = 5.9 10^-6 cm/s Apparent permeability across human Caco2 cells ChEMBL. 17850056
pKb (functional) = 7.6 Antagonist activity at NK2 receptor in Dunkin Hartley guinea pig circular smooth muscles assessed as effect on [betaAla8]NKA(4-10) induced contractions ChEMBL. 17850056
pKb (functional) = 7.6 Antagonist activity at NK2 receptor in Dunkin Hartley guinea pig circular smooth muscles assessed as effect on [betaAla8]NKA(4-10) induced contractions ChEMBL. 17850056

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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