Detailed information for compound 39582

Basic information

Technical information
  • TDR Targets ID: 39582
  • Name: methyl (2S)-2-[[4-[di(propan-2-yl)carbamoyl]- 2-propan-2-yloxybenzoyl]amino]propanoate
  • MW: 392.489 | Formula: C21H32N2O5
  • H donors: 1 H acceptors: 3 LogP: 3.35 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)[C@@H](NC(=O)c1ccc(cc1OC(C)C)C(=O)N(C(C)C)C(C)C)C
  • InChi: 1S/C21H32N2O5/c1-12(2)23(13(3)4)20(25)16-9-10-17(18(11-16)28-14(5)6)19(24)22-15(7)21(26)27-8/h9-15H,1-8H3,(H,22,24)/t15-/m0/s1
  • InChiKey: ATVRXBYMRWSAHQ-HNNXBMFYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • methyl (2S)-2-[[4-(diisopropylcarbamoyl)-2-isopropoxy-benzoyl]amino]propanoate
  • (2S)-2-[[[4-[(diisopropylamino)-oxomethyl]-2-isopropoxyphenyl]-oxomethyl]amino]propanoic acid methyl ester
  • methyl (2S)-2-[[4-[di(propan-2-yl)carbamoyl]-2-propan-2-yloxy-phenyl]carbonylamino]propanoate
  • (2S)-2-[[4-(diisopropylcarbamoyl)-2-isopropoxy-benzoyl]amino]propionic 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
Trichomonas vaginalis mannosyltransferase 1, putative 0.0082 0.0557 1
Leishmania major phospholipase c-like protein 0.0021 0.0011 0.0043
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative 0.0021 0.0008 0.0232
Loa Loa (eye worm) hypothetical protein 0.0761 0.6635 0.898
Schistosoma mansoni ryanodine receptor 1 skeletal muscle 0.0142 0.109 0.125
Trypanosoma brucei phosphoinositide-specific phospholipase C 0.0021 0.0011 0.0006
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein 0.0021 0.0008 0.0034
Loa Loa (eye worm) hypothetical protein 0.0064 0.0397 0.0537
Brugia malayi MIR domain containing protein 0.0082 0.0557 0.0557
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0021 0.0008 0.5
Echinococcus multilocularis stromal cell derived factor 2 0.0082 0.0557 0.1726
Trypanosoma cruzi inositol-1,4,5-trisphosphate (IP3) 5-phosphatase, putative 0.0079 0.0529 0.1377
Loa Loa (eye worm) phosphatidylinositol-specific phospholipase C 0.0021 0.0011 0.0015
Trypanosoma brucei trypanothione reductase 0.0061 0.0365 0.0943
Loa Loa (eye worm) Plcb4 protein 0.0047 0.0241 0.0326
Brugia malayi Variant SH3 domain containing protein 0.0024 0.0035 0.0035
Leishmania major hypothetical protein, conserved 0.0301 0.2517 1
Schistosoma mansoni phospholipase C-like protein 2 plc-L2 0.0035 0.0136 0.0148
Loa Loa (eye worm) cytohesin 3 0.0088 0.0605 0.0818
Loa Loa (eye worm) hypothetical protein 0.0835 0.7302 0.9883
Loa Loa (eye worm) hypothetical protein 0.0079 0.0529 0.0716
Plasmodium falciparum thioredoxin reductase 0.0061 0.0365 1
Onchocerca volvulus 0.0082 0.0557 1
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative 0.0021 0.0008 0.0232
Brugia malayi glutathione reductase 0.0061 0.0365 0.0365
Plasmodium vivax glutathione reductase, putative 0.0061 0.0365 1
Giardia lamblia NADH oxidase lateral transfer candidate 0.0021 0.0008 0.5
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0021 0.0008 0.0008
Loa Loa (eye worm) ryanodine receptor 0.0142 0.109 0.1475
Trypanosoma cruzi inositol 1,4,5-trisphosphate receptor, putative 0.0443 0.3788 1
Echinococcus granulosus ryanodine receptor 44f 0.0376 0.3185 1
Schistosoma mansoni stromal cell-derived factor 2 precursor-like protein 0.0082 0.0557 0.0634
Leishmania major acetoin dehydrogenase e3 component-like protein 0.0021 0.0008 0.0034
Loa Loa (eye worm) glutathione reductase 0.0061 0.0365 0.0494
Toxoplasma gondii thioredoxin reductase 0.0061 0.0365 1
Loa Loa (eye worm) variant SH3 domain-containing protein 0.0024 0.0035 0.0047
Schistosoma mansoni phospholipase C beta 0.0047 0.0241 0.0269
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0021 0.0008 0.5
Onchocerca volvulus 0.0064 0.0397 0.4767
Trypanosoma cruzi inositol-1,4,5-trisphosphate (IP3) 5-phosphatase, putative 0.0079 0.0529 0.1377
Brugia malayi phospholipase C homolog 0.0035 0.0136 0.0136
Echinococcus multilocularis cytohesin 1 0.0088 0.0605 0.1877
Toxoplasma gondii phosphoinositide phospholipase PIPLC 0.0021 0.0011 0.0068
Loa Loa (eye worm) MIR domain-containing protein 0.0082 0.0557 0.0753
Trypanosoma cruzi trypanothione reductase, putative 0.0061 0.0365 0.0943
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0021 0.0008 0.0034
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0021 0.0008 0.5
Schistosoma mansoni inositol 145-trisphosphate receptor 0.0987 0.8659 1
Trypanosoma cruzi phosphoinositide-specific phospholipase C, putative 0.0021 0.0011 0.0006
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0021 0.0008 0.0034
Loa Loa (eye worm) hypothetical protein 0.0079 0.0529 0.0716
Plasmodium vivax thioredoxin reductase, putative 0.0061 0.0365 1
Echinococcus multilocularis ryanodine receptor 44f 0.0376 0.3185 1
Loa Loa (eye worm) hypothetical protein 0.0376 0.3185 0.431
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0061 0.0365 1
Leishmania major trypanothione reductase 0.0061 0.0365 0.145
Echinococcus granulosus cytohesin 1 0.0088 0.0605 0.1877
Loa Loa (eye worm) hypothetical protein 0.0845 0.7389 1
Brugia malayi Ryanodine Receptor TM 4-6 family protein 0.0525 0.4525 0.4525
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0021 0.0008 0.5
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0021 0.0008 0.5
Schistosoma mansoni inositol 145-trisphosphate receptor 0.0761 0.6635 0.766
Leishmania major inositol-1,4,5-trisphosphate (IP3) 5-phosphatase, putative 0.0079 0.0529 0.2101
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0021 0.0008 0.5
Loa Loa (eye worm) hypothetical protein 0.0079 0.0529 0.0716
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast 0.0021 0.0008 0.0232
Brugia malayi Phosphatidylinositol-specific phospholipase C, X domain containing protein 0.0021 0.0011 0.0011
Plasmodium falciparum glutathione reductase 0.0061 0.0365 1
Plasmodium falciparum thioredoxin reductase 0.0021 0.0008 0.0232
Schistosoma mansoni ryanodine receptor related 0.0525 0.4525 0.5221
Trypanosoma brucei inositol-1,4,5-trisphosphate (IP3) 5-phosphatase, putative 0.0083 0.0562 0.1464
Plasmodium falciparum glutathione reductase 0.0021 0.0008 0.0232
Loa Loa (eye worm) hypothetical protein 0.0048 0.0252 0.0341
Echinococcus multilocularis ryanodine receptor 44f 0.0292 0.2431 0.7626
Loa Loa (eye worm) thioredoxin reductase 0.0061 0.0365 0.0494
Echinococcus granulosus 1-Phosphatidylinositol-4,5-bisphosphate phosphodiesterase beta-4 0.0048 0.0252 0.0766
Brugia malayi Thioredoxin reductase 0.0061 0.0365 0.0365
Echinococcus multilocularis 1 phosphatidylinositol 4,5 bisphosphate 0.0048 0.0252 0.0766
Brugia malayi Cytohesin 3 0.0088 0.0605 0.0605
Loa Loa (eye worm) hypothetical protein 0.0113 0.0829 0.1122
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0021 0.0008 0.5
Echinococcus multilocularis thioredoxin glutathione reductase 0.0061 0.0365 0.1123
Schistosoma mansoni guanyl-nucleotide exchange factor 0.0088 0.0605 0.0689
Echinococcus granulosus ryanodine receptor 44f 0.0292 0.2431 0.7626
Echinococcus granulosus stromal cell derived factor 2 0.0082 0.0557 0.1726
Trypanosoma brucei inositol 1,4,5-trisphosphate receptor 0.0443 0.3788 1
Echinococcus granulosus thioredoxin glutathione reductase 0.0061 0.0365 0.1123
Treponema pallidum NADH oxidase 0.0021 0.0008 0.5
Schistosoma mansoni phospholipase C-like protein 2 plc-L2 0.0077 0.0512 0.0583
Entamoeba histolytica MIR domain protein 0.0082 0.0557 0.5
Plasmodium falciparum dihydrolipoyl dehydrogenase, mitochondrial 0.0021 0.0008 0.0232
Brugia malayi 1-phosphatidylinositol-4,5-bisphosphate phosphodiesterase beta 4 0.0047 0.0241 0.0241

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 10.96 uM Binding affinity for Bcl-xL was assessed by a fluorescence polarizationassay using a fluorescently labeled 16-mer Bak-peptide ChEMBL. 15006365
Ki (binding) = 10.96 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.

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