Detailed information for compound 39933

Basic information

Technical information
  • TDR Targets ID: 39933
  • Name: methyl (2S)-2-[[4-[di(propan-2-yl)carbamoyl]- 2-methoxybenzoyl]amino]-4-methylpentanoate
  • MW: 406.516 | Formula: C22H34N2O5
  • H donors: 1 H acceptors: 3 LogP: 3.87 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)[C@@H](NC(=O)c1ccc(cc1OC)C(=O)N(C(C)C)C(C)C)CC(C)C
  • InChi: 1S/C22H34N2O5/c1-13(2)11-18(22(27)29-8)23-20(25)17-10-9-16(12-19(17)28-7)21(26)24(14(3)4)15(5)6/h9-10,12-15,18H,11H2,1-8H3,(H,23,25)/t18-/m0/s1
  • InChiKey: JWRGNFHTVQYFTF-SFHVURJKSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • methyl (2S)-2-[[4-(diisopropylcarbamoyl)-2-methoxy-benzoyl]amino]-4-methyl-pentanoate
  • (2S)-2-[[[4-[(diisopropylamino)-oxomethyl]-2-methoxyphenyl]-oxomethyl]amino]-4-methylpentanoic acid methyl ester
  • methyl (2S)-2-[[4-[di(propan-2-yl)carbamoyl]-2-methoxy-phenyl]carbonylamino]-4-methyl-pentanoate
  • (2S)-2-[[4-(diisopropylcarbamoyl)-2-methoxy-benzoyl]amino]-4-methyl-valeric acid methyl ester

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens BCL2-like 1 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
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0037 0.0415 0.0328
Schistosoma mansoni jun-related protein 0.0068 0.1944 0.282
Echinococcus multilocularis jun protein 0.0084 0.2711 0.3963
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0037 0.0415 0.0539
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0065 0.179 1
Echinococcus granulosus transcription factor Dp 1 0.0038 0.0454 0.0672
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0065 0.179 0.2648
Trichomonas vaginalis chromobox protein, putative 0.0042 0.0637 0.015
Loa Loa (eye worm) cytochrome P450 family protein 0.003 0.0063 0.0012
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0037 0.0415 0.0613
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0065 0.179 1
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.004 0.0559 0.2869
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0037 0.0415 0.0422
Brugia malayi Cytochrome P450 family protein 0.003 0.0063 0.0012
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0037 0.0415 0.0422
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0037 0.0415 0.0613
Loa Loa (eye worm) hypothetical protein 0.0037 0.0415 0.0422
Brugia malayi Steroid receptor seven-up type 2 0.0037 0.0415 0.0422
Schistosoma mansoni nuclear hormone receptor 0.0037 0.0415 0.0539
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0065 0.179 0.259
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0037 0.0415 0.0539
Loa Loa (eye worm) hypothetical protein 0.0037 0.0415 0.0422
Echinococcus granulosus ecdysone induced protein 78C 0.0037 0.0415 0.0613
Schistosoma mansoni RAR-like nuclear receptor 0.0037 0.0415 0.0539
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0037 0.0415 0.0539
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0037 0.0415 0.0539
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0037 0.0415 0.0539
Onchocerca volvulus 0.0037 0.0415 0.0328
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0037 0.0415 0.0422
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0037 0.0415 0.0422
Trichomonas vaginalis set domain proteins, putative 0.0234 1 1
Loa Loa (eye worm) hypothetical protein 0.003 0.009 0.0043
Brugia malayi Heterochromatin protein 1 0.0069 0.1966 0.2234
Loa Loa (eye worm) hypothetical protein 0.0037 0.0415 0.0422
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0037 0.0415 0.0422
Echinococcus granulosus chromobox protein 1 0.0069 0.1966 0.2908
Brugia malayi ecdysteroid receptor 0.0037 0.0415 0.0422
Trichomonas vaginalis chromobox protein, putative 0.0042 0.0637 0.015
Schistosoma mansoni hypothetical protein 0.0167 0.676 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0037 0.0415 0.0422
Echinococcus granulosus geminin 0.0167 0.676 1
Loa Loa (eye worm) hypothetical protein 0.0082 0.2598 0.2972
Onchocerca volvulus 0.0041 0.0601 0.0516
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.004 0.0559 0.5
Trichomonas vaginalis ap endonuclease, putative 0.004 0.0559 0.0067
Loa Loa (eye worm) hypothetical protein 0.0037 0.0415 0.0422
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0037 0.0415 0.0422
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.004 0.0559 0.0755
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0037 0.0415 0.0422
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0037 0.0415 0.0613
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0037 0.0415 0.0422
Treponema pallidum exodeoxyribonuclease (exoA) 0.004 0.0559 0.5
Schistosoma mansoni chromobox protein 0.0069 0.1966 0.2852
Onchocerca volvulus 0.0066 0.1832 0.1758
Schistosoma mansoni coup transcription factor 0.0037 0.0415 0.0539
Brugia malayi exodeoxyribonuclease III family protein 0.004 0.0559 0.0591
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0037 0.0415 0.0613
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0037 0.0415 0.0539
Brugia malayi Pre-SET motif family protein 0.0206 0.8618 1
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0117 0.4285 0.631
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.004 0.0559 1
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.004 0.0559 0.5
Schistosoma mansoni lipoxygenase 0.0081 0.258 0.3768
Echinococcus multilocularis geminin 0.0167 0.676 1
Trichomonas vaginalis ap endonuclease, putative 0.004 0.0559 0.0067
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.004 0.0559 0.2869
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0037 0.0415 0.0539
Trichomonas vaginalis chromobox protein, putative 0.0069 0.1966 0.1548
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0037 0.0415 0.0539
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0065 0.179 1
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0065 0.179 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.004 0.0559 0.2869
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.004 0.0559 0.2869
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0084 0.2711 0.401
Echinococcus granulosus FTZ F1 alpha 0.0037 0.0415 0.0613
Echinococcus multilocularis thyroid hormone receptor alpha 0.0037 0.0415 0.0539
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0037 0.0415 0.0422
Schistosoma mansoni retinoic acid receptor RXR 0.0037 0.0415 0.0539
Schistosoma mansoni thyroid hormone receptor 0.0037 0.0415 0.0539
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0065 0.179 0.2028
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.004 0.0559 1
Brugia malayi hypothetical protein 0.0066 0.1832 0.2077
Onchocerca volvulus Protein ultraspiracle homolog 0.0037 0.0415 0.0328
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0039 0.0495 0.0409
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0037 0.0415 0.0613
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0065 0.179 0.259
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0037 0.0415 0.0422
Schistosoma mansoni steroid hormone receptor ad4bp 0.0037 0.0415 0.0539
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0037 0.0415 0.0422
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0042 0.0637 0.0553
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0037 0.0415 0.0422
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.004 0.0559 0.5
Onchocerca volvulus Bile acid receptor homolog 0.0037 0.0415 0.0328
Schistosoma mansoni ap endonuclease 0.004 0.0559 0.0755
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0041 0.0601 0.0817
Loa Loa (eye worm) hypothetical protein 0.0037 0.0415 0.0422
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0065 0.179 0.2028
Echinococcus multilocularis ecdysone induced protein 78C 0.0037 0.0415 0.0539
Echinococcus granulosus chromobox protein 1 0.0069 0.1966 0.2908
Toxoplasma gondii exonuclease III APE 0.004 0.0559 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0037 0.0415 0.0422
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0037 0.0415 0.0613
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0037 0.0415 0.0422
Schistosoma mansoni ap endonuclease 0.004 0.0559 0.0755
Brugia malayi photoreceptor-specific nuclear receptor 0.0037 0.0415 0.0422
Echinococcus multilocularis chromobox protein 1 0.0069 0.1966 0.2852
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0065 0.179 1
Brugia malayi nuclear hormone receptor 0.0037 0.0415 0.0422
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0084 0.2711 0.3963
Brugia malayi chromobox protein homolog 3 0.0039 0.0495 0.0516
Brugia malayi Cytochrome P450 family protein 0.003 0.0063 0.0012
Loa Loa (eye worm) heterochromatin protein 1 0.0069 0.1966 0.2234
Loa Loa (eye worm) CYP4Cod1 0.003 0.0063 0.0012
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0037 0.0415 0.0422
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0037 0.0415 0.0422
Schistosoma mansoni lipoxygenase 0.0117 0.4285 0.631
Schistosoma mansoni hypothetical protein 0.0167 0.676 1
Brugia malayi nuclear receptor NHR-88 0.0037 0.0415 0.0422
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0037 0.0415 0.0613
Echinococcus granulosus histone lysine methyltransferase setb 0.0029 0.0053 0.0078
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0037 0.0415 0.0422
Loa Loa (eye worm) hypothetical protein 0.0039 0.0495 0.0516
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.004 0.0559 0.5
Schistosoma mansoni thyroid hormone receptor 0.0037 0.0415 0.0539
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0117 0.4285 0.6339
Loa Loa (eye worm) cytochrome P450 family protein 0.0059 0.1476 0.1662
Loa Loa (eye worm) hypothetical protein 0.0037 0.0415 0.0422
Loa Loa (eye worm) hypothetical protein 0.0037 0.0415 0.0422
Echinococcus granulosus jun protein 0.0084 0.2711 0.401
Trichomonas vaginalis chromobox protein, putative 0.0069 0.1966 0.1548
Loa Loa (eye worm) cytochrome P450 family protein 0.003 0.0063 0.0012
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0037 0.0415 0.0539
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0037 0.0415 0.0539
Schistosoma mansoni chromobox protein 0.0069 0.1966 0.2852
Echinococcus multilocularis chromobox protein 1 0.0069 0.1966 0.2852
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0037 0.0415 0.0539
Loa Loa (eye worm) hypothetical protein 0.0037 0.0415 0.0422
Schistosoma mansoni hypothetical protein 0.0068 0.1944 0.282
Brugia malayi Nuclear hormone receptor-like 1 0.0037 0.0415 0.0422
Brugia malayi bZIP transcription factor family protein 0.0084 0.2711 0.3103
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0037 0.0415 0.0422
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.004 0.0559 0.0827
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0037 0.0415 0.0539
Echinococcus multilocularis FTZ F1 alpha 0.0037 0.0415 0.0539
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0037 0.0415 0.0422
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0206 0.8618 1
Loa Loa (eye worm) steroid hormone receptor 0.0037 0.0415 0.0422
Echinococcus multilocularis transcription factor Dp 1 0.0038 0.0454 0.0599
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.004 0.0559 0.0591
Brugia malayi steroid hormone receptor 0.0037 0.0415 0.0422
Brugia malayi Cytochrome P450 family protein 0.0059 0.1476 0.1662

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 1.852 uM Binding affinity for Bcl-xL was assessed by a fluorescence polarizationassay using a fluorescently labeled 16-mer Bak-peptide ChEMBL. 15006365
Ki (binding) = 1.852 uM Binding affinity for Bcl-xL was assessed by a fluorescence polarizationassay using a fluorescently labeled 16-mer Bak-peptide ChEMBL. 15006365

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.