Detailed information for compound 216591

Basic information

Technical information
  • TDR Targets ID: 216591
  • Name: (3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpr opanoylamino)butanoyl]amino]propanoyl]amino]- 5-(4-nitrobenzoyl)oxy-4-oxopentanoic acid
  • MW: 598.601 | Formula: C29H34N4O10
  • H donors: 4 H acceptors: 9 LogP: 2.58 Rotable bonds: 20
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)C[C@@H](C(=O)COC(=O)c1ccc(cc1)[N+](=O)[O-])NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)CCc1ccccc1)C
  • InChi: 1S/C29H34N4O10/c1-17(2)26(32-24(35)14-9-19-7-5-4-6-8-19)28(39)30-18(3)27(38)31-22(15-25(36)37)23(34)16-43-29(40)20-10-12-21(13-11-20)33(41)42/h4-8,10-13,17-18,22,26H,9,14-16H2,1-3H3,(H,30,39)(H,31,38)(H,32,35)(H,36,37)/t18-,22-,26-/m0/s1
  • InChiKey: IDAOXNISGBRADH-DOPYIHRPSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-5-(4-nitrobenzoyl)oxy-4-oxo-pentanoic acid
  • (3S)-3-[[(2S)-2-[[(2S)-3-methyl-1-oxo-2-[(1-oxo-3-phenylpropyl)amino]butyl]amino]-1-oxopropyl]amino]-5-[(4-nitrophenyl)-oxomethoxy]-4-oxopentanoic acid
  • (3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-5-(4-nitrophenyl)carbonyloxy-4-oxo-pentanoic acid
  • (3S)-3-[[(2S)-2-[[(2S)-2-(hydrocinnamoylamino)-3-methyl-butanoyl]amino]propanoyl]amino]-4-keto-5-(4-nitrobenzoyl)oxy-valeric acid
  • (3S)-4-keto-3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-5-(4-nitrobenzoyl)oxy-valeric acid

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Brugia malayi ABC transporter family protein 0.0061 0.2824 0.2824
Leishmania major ATP-binding cassette protein subfamily C, member 5, putative 0.0184 1 1
Giardia lamblia Multidrug resistance-associated protein 1 0.0182 0.9876 0.983
Onchocerca volvulus 0.0113 0.5862 0.5
Echinococcus granulosus multidrug resistance associated protein 4 0.0123 0.6447 0.6447
Leishmania major ATP-binding cassette protein subfamily C, member 6, putative 0.0184 1 1
Schistosoma mansoni hypothetical protein 0.0026 0.0764 0.0764
Echinococcus multilocularis ATP binding cassette sub family B 0.0061 0.2824 0.2824
Loa Loa (eye worm) ABC transporter 0.0061 0.2824 0.2824
Entamoeba histolytica ATP-binding cassette protein, putative 0.0184 1 1
Mycobacterium leprae PROBABLE DRUGS-TRANSPORT TRANSMEMBRANE ATP-BINDING PROTEIN ABC TRANSPORTER 0.0061 0.2824 1
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0043 0.1788 0.1788
Entamoeba histolytica P-glycoprotein-2, putative 0.0113 0.5862 0.4332
Schistosoma mansoni multidrug resistance protein 0.0184 1 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0113 0.5862 1
Trypanosoma brucei multidrug resistance protein E 0.0184 1 1
Entamoeba histolytica ATP-binding cassette protein, putative 0.0184 1 1
Toxoplasma gondii ABC transporter, putative 0.0061 0.2824 0.223
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0113 0.5862 1
Brugia malayi ABC transporter transmembrane region family protein 0.0061 0.2824 0.2824
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0113 0.5862 0.5862
Trypanosoma cruzi ABC transporter of the mitochondrion, putative 0.0061 0.2824 0.223
Trichomonas vaginalis conserved hypothetical protein 0.0059 0.27 0.2541
Echinococcus multilocularis multidrug resistance associated protein 4 0.0123 0.6447 0.6447
Leishmania major ATP-binding cassette protein subfamily C, member 2, putative 0.0184 1 1
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0113 0.5862 0.5862
Trichomonas vaginalis ABC transporter, half transporter, putative 0.0113 0.5862 1
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0113 0.5862 1
Toxoplasma gondii ABC transporter transmembrane region domain-containing protein 0.0184 1 1
Loa Loa (eye worm) ATP-binding cassette sub-family B member 2 0.0113 0.5862 0.5862
Mycobacterium tuberculosis Iron-regulated transporter IrtA 0.0061 0.2824 0.404
Schistosoma mansoni multidrug resistance protein 0.0061 0.2824 0.2824
Brugia malayi multidrug resistance protein 3 0.0113 0.5862 0.5862
Echinococcus granulosus multidrug resistance protein 1 0.0113 0.5862 0.5862
Toxoplasma gondii ABC transporter transmembrane region domain-containing protein 0.0061 0.2824 0.223
Echinococcus granulosus multidrug resistance protein 1 0.0054 0.2433 0.2433
Trypanosoma brucei ABC transporter of the mitochondrion, putative 0.0061 0.2824 0.223
Toxoplasma gondii ABC transporter transmembrane region domain-containing protein 0.0061 0.2824 0.223
Brugia malayi ABC transporter family protein 0.0113 0.5862 0.5862
Toxoplasma gondii ABC transporter transmembrane region domain-containing protein 0.0061 0.2824 0.223
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0113 0.5862 0.5862
Loa Loa (eye worm) hypothetical protein 0.0063 0.2969 0.2969
Giardia lamblia Multidrug resistance-associated protein 1 0.0184 1 1
Echinococcus granulosus multidrug resistance protein 1 0.0054 0.2433 0.2433
Loa Loa (eye worm) hypothetical protein 0.0113 0.5862 0.5862
Mycobacterium tuberculosis Probable drugs-transport transmembrane ATP-binding protein ABC transporter 0.0061 0.2824 0.404
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0113 0.5862 1
Wolbachia endosymbiont of Brugia malayi ABC-type multidrug transport system, ATPase and permease component 0.0061 0.2824 0.5
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0113 0.5862 0.5862
Toxoplasma gondii ATP-binding cassette transporter ABC.B1 0.0113 0.5862 0.552
Entamoeba histolytica hypothetical protein 0.0184 1 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0061 0.2824 0.2833
Trichomonas vaginalis abcb9, putative 0.0113 0.5862 1
Trypanosoma brucei multidrug resistance-associated protein, putative 0.0184 1 1
Trypanosoma cruzi multidrug resistance-associated protein, putative 0.0184 1 1
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0113 0.5862 1
Brugia malayi ABC transporter transmembrane region family protein 0.0059 0.27 0.27
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0113 0.5862 1
Leishmania major ATP-binding cassette protein subfamily B, member 1, putative 0.0061 0.2824 0.223
Loa Loa (eye worm) cytochrome P450 family protein 0.0026 0.0764 0.0764
Loa Loa (eye worm) ABC transporter transmembrane region family protein 0.0184 1 1
Giardia lamblia Multidrug resistance-associated protein 1 0.0184 1 1
Echinococcus multilocularis multidrug resistance protein 1 0.0113 0.5862 0.5862
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0113 0.5862 0.5862
Loa Loa (eye worm) hypothetical protein 0.0111 0.5739 0.5739
Entamoeba histolytica P-glycoprotein-5 0.0113 0.5862 0.4332
Trichomonas vaginalis ABC transporter, putative 0.0113 0.5862 1
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0043 0.1788 0.1788
Echinococcus granulosus ATP binding cassette sub family B 0.0061 0.2824 0.2824
Loa Loa (eye worm) ABC transporter 0.0061 0.2824 0.2824
Leishmania major ATP-binding cassette protein subfamily B, member 2, putative 0.0113 0.5862 0.552
Schistosoma mansoni voltage-gated potassium channel 0.0047 0.202 0.202
Loa Loa (eye worm) hypothetical protein 0.0038 0.1456 0.1456
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0113 0.5862 1
Loa Loa (eye worm) hypothetical protein 0.0184 1 1
Trichomonas vaginalis ABC transporter, putative 0.0113 0.5862 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0113 0.5862 1
Schistosoma mansoni voltage-gated potassium channel 0.0047 0.202 0.202
Echinococcus multilocularis multidrug resistance associated protein 7 0.0184 1 1
Trichomonas vaginalis taga, putative 0.0113 0.5862 1
Echinococcus granulosus 5'partial|ATP binding cassette sub family B 0.0111 0.5739 0.5739
Leishmania major pentamidine resistance protein 1 0.0184 1 1
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0113 0.5862 0.5862
Schistosoma mansoni multidrug resistance protein 0.0184 1 1
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0059 0.27 0.2541
Entamoeba histolytica P-glycoprotein-2 0.0113 0.5862 0.4332
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0113 0.5862 1
Leishmania major ATP-binding cassette protein subfamily B, member 3, putative 0.0061 0.2824 0.223
Leishmania major cytochrome p450-like protein 0.0089 0.4463 0.4004
Trypanosoma brucei ABC transporter, mitochondrial, putative 0.0061 0.2824 0.223
Schistosoma mansoni multidrug resistance protein 0.0113 0.5862 0.5862
Leishmania major ABC-thiol transporter 0.0184 1 1
Trichomonas vaginalis ABC transporter, half transporter, putative 0.0113 0.5862 1
Mycobacterium ulcerans component linked with the assembly of cytochrome transport transmembrane ATP-binding protein ABC transporter CydD 0.0061 0.2824 0.5569
Echinococcus granulosus ATP binding cassette sub family B 0.0059 0.27 0.27
Brugia malayi Cytochrome P450 family protein 0.0089 0.4463 0.4463
Mycobacterium ulcerans transmembrane ABC transporter ATP-binding protein 0.0061 0.2824 0.5569
Trypanosoma cruzi multidrug resistance-associated protein, putative 0.0184 1 1
Echinococcus multilocularis multidrug resistance associated protein 1 0.0184 1 1
Brugia malayi ABC transporter 0.0061 0.2824 0.2824
Brugia malayi hypothetical protein 0.0061 0.2824 0.2824
Schistosoma mansoni cytochrome P450 0.0026 0.0764 0.0764
Schistosoma mansoni smdr2 0.0113 0.5862 0.5862
Entamoeba histolytica ATP-binding cassette protein, putative 0.0184 1 1
Echinococcus multilocularis multidrug resistance protein 1 0.0113 0.5862 0.5862
Chlamydia trachomatis ABC transporter ATP binding protein/permease 0.0113 0.5862 0.5
Loa Loa (eye worm) hypothetical protein 0.0182 0.9876 0.9876
Loa Loa (eye worm) hypothetical protein 0.0059 0.27 0.27
Schistosoma mansoni multidrug resistance protein 0.0184 1 1
Brugia malayi multidrug Resistance Protein family member (mrp-5), putative 0.0061 0.2824 0.2824
Trypanosoma cruzi cytochrome P450, putative 0.0089 0.4463 0.4004
Loa Loa (eye worm) multidrug resistance-associated protein 0.0125 0.6571 0.6571
Trypanosoma brucei cytochrome P450, putative 0.0089 0.4463 0.4004
Toxoplasma gondii ABC transporter family protein 0.0061 0.2824 0.223
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0089 0.4463 1
Echinococcus multilocularis ATP binding cassette sub family B 0.0061 0.2824 0.2824
Echinococcus multilocularis ATP binding cassette sub family B 0.0061 0.2824 0.2824
Giardia lamblia MRP-like ABC transporter 0.0184 1 1
Entamoeba histolytica P-glycoprotein-2 0.0113 0.5862 0.4332
Entamoeba histolytica P-glycoprotein 6, putative 0.0061 0.2824 0.017
Trypanosoma cruzi multidrug resistance protein E, putative 0.0184 1 1
Schistosoma mansoni ATP-binding cassette sub-family B member 6 mitochondrial precursor (abc6) 0.0059 0.27 0.27
Schistosoma mansoni multidrug resistance protein 0.0113 0.5862 0.5862
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0113 0.5862 0.5862
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0059 0.27 0.2541
Trichomonas vaginalis abcb9, putative 0.0113 0.5862 1
Schistosoma mansoni smdr1 0.0061 0.2824 0.2824
Entamoeba histolytica ATP-binding cassette protein, putative 0.0184 1 1
Brugia malayi ABC transporter family protein 0.0061 0.2824 0.2824
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0113 0.5862 1
Entamoeba histolytica P-glycoprotein 6, putative 0.0061 0.2824 0.017
Echinococcus multilocularis ATP binding cassette sub family B 0.0111 0.5739 0.5739
Brugia malayi P-glycoprotein-like protein 0.0061 0.2824 0.2824
Entamoeba histolytica P-glycoprotein-1 0.0113 0.5862 0.4332
Loa Loa (eye worm) multidrug resistance protein 3 0.0113 0.5862 0.5862
Echinococcus multilocularis 0.0061 0.2824 0.2824
Brugia malayi multidrug resistance related protein 1 0.0184 1 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0113 0.5862 1
Trypanosoma cruzi cytochrome P450, putative 0.0089 0.4463 0.4004
Echinococcus multilocularis multidrug resistance protein 1 0.0054 0.2433 0.2433
Loa Loa (eye worm) hypothetical protein 0.0184 1 1
Toxoplasma gondii ABC transporter transmembrane region domain-containing protein 0.0061 0.2824 0.223
Echinococcus granulosus multidrug resistance protein 1 0.0113 0.5862 0.5862
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0054 0.2433 0.1911
Wolbachia endosymbiont of Brugia malayi ABC-type protease secretion system, ATPase and permease component, AprD 0.0061 0.2824 0.5
Leishmania major ATP-binding cassette protein subfamily C, member 1, putative 0.0184 1 1
Loa Loa (eye worm) hypothetical protein 0.0061 0.2824 0.2824
Toxoplasma gondii ABC transporter transmembrane region domain-containing protein 0.0061 0.2824 0.223
Loa Loa (eye worm) cytochrome P450 family protein 0.0089 0.4463 0.4463
Mycobacterium ulcerans drugs-transport transmembrane ATP-binding protein ABC transporter 0.0061 0.2824 0.5569
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0113 0.5862 1
Echinococcus granulosus multidrug resistance associated protein 1 0.0184 1 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0113 0.5862 1
Echinococcus multilocularis 0.0026 0.0764 0.0764
Brugia malayi cytochrome P450 0.0026 0.0764 0.0764
Entamoeba histolytica P-glycoprotein 5, putative 0.0113 0.5862 0.4332
Loa Loa (eye worm) ABC transporter 0.0061 0.2824 0.2824
Trichomonas vaginalis abcb9, putative 0.0113 0.5862 1
Entamoeba histolytica ABC transporter, putative 0.0184 1 1
Leishmania major ATP-binding cassette protein subfamily C, member 8, putative 0.0061 0.2824 0.223
Schistosoma mansoni ATP-binding cassette sub-family B member 7 mitochondrial precursor (abc7) 0.0061 0.2824 0.2824
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0113 0.5862 1
Giardia lamblia ABC transporter, putative 0.0184 1 1
Leishmania major p-glycoprotein e 0.0184 1 1
Loa Loa (eye worm) cytochrome P450 0.0026 0.0764 0.0764
Trypanosoma cruzi hypothetical protein 0.0123 0.6447 0.6153
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0113 0.5862 1
Brugia malayi Cytochrome P450 family protein 0.0026 0.0764 0.0764
Schistosoma mansoni multidrug resistance protein 0.0184 1 1
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0043 0.1788 0.1788
Brugia malayi Cytochrome P450 family protein 0.0026 0.0764 0.0764
Toxoplasma gondii ATP-binding cassette sub-family B member 5 0.0061 0.2824 0.223
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0113 0.5862 1
Toxoplasma gondii ABC transporter transmembrane region domain-containing protein 0.0113 0.5862 0.552
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0113 0.5862 0.5862
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0113 0.5862 1
Loa Loa (eye worm) hypothetical protein 0.0113 0.5862 0.5862
Echinococcus granulosus multidrug resistance associated protein 7 0.0184 1 1
Trichomonas vaginalis ABC transporter, putative 0.0113 0.5862 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0089 0.4463 0.4463
Echinococcus granulosus ATP binding cassette sub family B 0.0061 0.2824 0.2824
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0113 0.5862 1
Trypanosoma brucei p-glycoprotein 0.0184 1 1
Mycobacterium leprae PROBABLE DRUGS-TRANSPORT TRANSMEMBRANE ATP-BINDING PROTEIN ABC TRANSPORTER 0.0061 0.2824 1
Mycobacterium ulcerans transmembrane ABC transporter ATP-binding protein 0.0061 0.2824 0.5569
Trypanosoma cruzi ABC transporter, mitochondrial, putative 0.0061 0.2824 0.223
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0059 0.27 0.2541
Echinococcus granulosus multidrug resistance protein 1 0.0113 0.5862 0.5862
Leishmania major p-glycoprotein 0.0113 0.5862 0.552
Entamoeba histolytica multidrug resistance protein, putative 0.0184 1 1
Echinococcus granulosus cytochrome P450 2K1 0.0026 0.0764 0.0764
Loa Loa (eye worm) CYP4Cod1 0.0089 0.4463 0.4463
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0113 0.5862 1
Plasmodium vivax multidrug resistance protein 1, putative 0.0113 0.5862 1
Plasmodium falciparum multidrug resistance protein 1 0.0113 0.5862 1
Mycobacterium ulcerans transmembrane ABC transporter ATP-binding protein 0.0061 0.2824 0.5569
Mycobacterium tuberculosis Probable transmembrane multidrug efflux pump 0.0113 0.5862 1
Brugia malayi Cytochrome P450 family protein 0.0089 0.4463 0.4463
Entamoeba histolytica P-glyco protein 6, putative 0.0113 0.5862 0.4332
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0043 0.1788 0.1788
Schistosoma mansoni multidrug resistance protein 0.0059 0.27 0.27
Brugia malayi ABC transporter family protein 0.0061 0.2824 0.2824
Schistosoma mansoni multidrug resistance protein 0.0113 0.5862 0.5862
Trichomonas vaginalis ABC transporter, putative 0.0113 0.5862 1
Brugia malayi ABC transporter 0.0059 0.27 0.27
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0113 0.5862 0.5862
Echinococcus multilocularis ATP binding cassette sub family B 0.0061 0.2824 0.2824
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0113 0.5862 1
Trypanosoma brucei multidrug resistance-associated protein, putative 0.0184 1 1

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 6.11 Inhibitory activity against human IL-1 beta converting enzyme from monocytic THP-1 cell line, activity expressed as the logarithm of the second order rate constant for inactivation ChEMBL. 9986707

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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