Detailed information for compound 1419681

Basic information

Technical information
  • TDR Targets ID: 1419681
  • Name: (2R)-2-[[(2S)-2-[(4,7-dimethoxy-1-methylindol e-2-carbonyl)amino]propanoyl]amino]-2-phenyla cetic acid
  • MW: 439.461 | Formula: C23H25N3O6
  • H donors: 3 H acceptors: 4 LogP: 2.59 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(c2c1n(C)c(c2)C(=O)N[C@H](C(=O)N[C@H](c1ccccc1)C(=O)O)C)OC
  • InChi: 1S/C23H25N3O6/c1-13(21(27)25-19(23(29)30)14-8-6-5-7-9-14)24-22(28)16-12-15-17(31-3)10-11-18(32-4)20(15)26(16)2/h5-13,19H,1-4H3,(H,24,28)(H,25,27)(H,29,30)/t13-,19+/m0/s1
  • InChiKey: RQJIDOSWDOQYOX-ORAYPTAESA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2R)-2-[[(2S)-2-[(4,7-dimethoxy-1-methyl-indole-2-carbonyl)amino]propanoyl]amino]-2-phenyl-acetic acid
  • (2R)-2-[[(2S)-2-[[(4,7-dimethoxy-1-methyl-2-indolyl)-oxomethyl]amino]-1-oxopropyl]amino]-2-phenylacetic acid
  • (2R)-2-[[(2S)-2-[(4,7-dimethoxy-1-methyl-indol-2-yl)carbonylamino]propanoyl]amino]-2-phenyl-ethanoic acid
  • STOCK1N-59227

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
Echinococcus multilocularis isocitrate dehydrogenase (NAD) subunit 0.0034 0.0054 0.0125
Mycobacterium ulcerans glutaminase 0.0273 0.2218 1
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.0506 0.4327 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0358 0.299 0.299
Schistosoma mansoni hypothetical protein 0.0358 0.299 0.4426
Chlamydia trachomatis two component regulatory system sensor histidine kinase 0.0028 0 0.5
Schistosoma mansoni hypothetical protein 0.0057 0.0264 0.039
Mycobacterium tuberculosis Probable 3-isopropylmalate dehydrogenase LeuB (beta-IPM dehydrogenase) (IMDH) (3-IPM-DH) 0.0034 0.0054 0.0236
Loa Loa (eye worm) hypothetical protein 0.005 0.0201 0.0201
Schistosoma mansoni tar DNA-binding protein 0.0256 0.2059 0.3048
Schistosoma mansoni tar DNA-binding protein 0.0256 0.2059 0.3048
Echinococcus multilocularis tar DNA binding protein 0.0256 0.2059 0.4758
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0281 0.2288 0.5288
Echinococcus multilocularis isocitrate dehydrogenase 0.0281 0.2288 0.5288
Loa Loa (eye worm) apoptosis regulator protein 0.0057 0.0264 0.0264
Echinococcus granulosus isocitrate dehydrogenase NAD 0.0034 0.0054 0.0125
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0256 0.2059 0.2059
Brugia malayi latrophilin 2 splice variant baaae 0.0774 0.6755 0.6755
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0281 0.2288 0.5288
Loa Loa (eye worm) hypothetical protein 0.0774 0.6755 0.6755
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0281 0.2288 0.5288
Echinococcus granulosus GPCR family 2 0.0358 0.299 0.691
Loa Loa (eye worm) TAR-binding protein 0.0256 0.2059 0.2059
Trichomonas vaginalis glutaminase, putative 0.0273 0.2218 1
Brugia malayi isocitrate dehydrogenase [NAD] subunit beta, mitochondrial 0.0034 0.0054 0.0054
Schistosoma mansoni pyruvate dehydrogenase 0.0478 0.4072 0.6028
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0281 0.2288 0.5288
Loa Loa (eye worm) hypothetical protein 0.0057 0.0264 0.0264
Brugia malayi RNA binding protein 0.0256 0.2059 0.2059
Toxoplasma gondii isocitrate dehydrogenase 0.0281 0.2288 1
Loa Loa (eye worm) isocitrate dehydrogenase 0.0281 0.2288 0.2288
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0358 0.299 0.691
Brugia malayi Calcitonin receptor-like protein seb-1 0.1133 1 1
Brugia malayi Isocitrate dehydrogenase subunit gamma, mitochondrial precursor 0.0034 0.0054 0.0054
Schistosoma mansoni hypothetical protein 0.0774 0.6755 1
Brugia malayi glutaminase DH11.1 0.0273 0.2218 0.2218
Plasmodium falciparum ataxin-2 like protein, putative 0.005 0.0201 0.088
Brugia malayi Isocitrate dehydrogenase 0.0281 0.2288 0.2288
Plasmodium falciparum ataxin-2 like protein, putative 0.005 0.0201 0.088
Schistosoma mansoni tar DNA-binding protein 0.0256 0.2059 0.3048
Schistosoma mansoni glutaminase 0.0273 0.2218 0.3283
Echinococcus granulosus Pyruvate dehydrogenase lipoamide kinase 0.0506 0.4327 1
Schistosoma mansoni isocitrate dehydrogenase 0.0034 0.0054 0.008
Trypanosoma brucei PAB1-binding protein , putative 0.005 0.0201 0.0465
Loa Loa (eye worm) hypothetical protein 0.0034 0.0054 0.0054
Brugia malayi isocitrate dehydrogenase [NAD] subunit alpha, mitochondrial 0.0034 0.0054 0.0054
Schistosoma mansoni pyruvate dehydrogenase 0.0478 0.4072 0.6028
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0281 0.2288 1
Schistosoma mansoni hypothetical protein 0.0057 0.0264 0.039
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0281 0.2288 0.5288
Brugia malayi isocitrate dehydrogenase 0.0281 0.2288 0.2288
Treponema pallidum chemotaxis histidine kinase (cheA) 0.0028 0 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0256 0.2059 0.2059
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0281 0.2288 0.5288
Giardia lamblia Heat shock protein HSP 90-alpha 0.0028 0 0.5
Schistosoma mansoni hypothetical protein 0.0358 0.299 0.4426
Loa Loa (eye worm) hypothetical protein 0.1133 1 1
Echinococcus multilocularis GPCR, family 2 0.0358 0.299 0.691
Trichomonas vaginalis isocitrate dehydrogenase, putative 0.0034 0.0054 0.0243
Brugia malayi kinase, mitochondrial precursor 0.0506 0.4327 0.4327
Loa Loa (eye worm) latrophilin receptor protein 2 0.0358 0.299 0.299
Trypanosoma brucei developmentally regulated phosphoprotein 0.0506 0.4327 1
Loa Loa (eye worm) hypothetical protein 0.0178 0.1358 0.1358
Trypanosoma cruzi developmentally regulated phosphoprotein, putative 0.0506 0.4327 1
Loa Loa (eye worm) RNA binding protein 0.0256 0.2059 0.2059
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0178 0.1358 1
Brugia malayi Probable isocitrate dehydrogenase 0.0034 0.0054 0.0054
Echinococcus multilocularis EGFP:Bcl2 fusion protein 0.0057 0.0264 0.0609
Trypanosoma cruzi PAB1-binding protein , putative 0.005 0.0201 0.0465
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0358 0.299 0.691
Echinococcus multilocularis Bcl 2 ous antagonist:killer 0.0057 0.0264 0.0609
Brugia malayi Latrophilin receptor protein 2 0.0358 0.299 0.299
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0358 0.299 0.691
Schistosoma mansoni hypothetical protein 0.0057 0.0264 0.039
Giardia lamblia Pms1-like protein 0.0028 0 0.5
Brugia malayi Apoptosis regulator proteins, Bcl-2 family protein 0.0057 0.0264 0.0264
Loa Loa (eye worm) hypothetical protein 0.0506 0.4327 0.4327
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0358 0.299 0.691
Toxoplasma gondii LsmAD domain-containing protein 0.005 0.0201 0.088
Toxoplasma gondii pyruvate dehydrogenase kinase, putative 0.0177 0.1347 0.5887
Echinococcus granulosus EGFP:Bcl2 fusion protein 0.0057 0.0264 0.0609
Echinococcus granulosus isocitrate dehydrogenase NAD subunit 0.0034 0.0054 0.0125
Brugia malayi Probable isocitrate dehydrogenase 0.0034 0.0054 0.0054
Entamoeba histolytica tartrate dehydrogenase, putative 0.0034 0.0054 1
Brugia malayi hypothetical protein 0.005 0.0201 0.0201
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0281 0.2288 1
Echinococcus granulosus Bcl 2 ous antagonist:killer 0.0057 0.0264 0.0609
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0281 0.2288 1
Schistosoma mansoni hypothetical protein 0.0358 0.299 0.4426
Leishmania major pyruvate dehydrogenase (lipoamide) kinase, putative 0.0177 0.1347 0.3113
Loa Loa (eye worm) pigment dispersing factor receptor c 0.1133 1 1
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.0506 0.4327 1
Schistosoma mansoni unc-13 (munc13) 0.0034 0.0054 0.008
Mycobacterium ulcerans 3-isopropylmalate dehydrogenase 0.0034 0.0054 0.0243
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0281 0.2288 0.5288
Chlamydia trachomatis DNA gyrase subunit B 0.0028 0 0.5
Trypanosoma cruzi pyruvate dehydrogenase (lipoamide) kinase, putative 0.0177 0.1347 0.3113
Loa Loa (eye worm) isocitrate dehydrogenase gamma subunit 0.0034 0.0054 0.0054
Loa Loa (eye worm) glutaminase 0.0273 0.2218 0.2218
Echinococcus multilocularis isocitrate dehydrogenase (NAD+) 0.0034 0.0054 0.0125
Schistosoma mansoni bcl-2 homologous antagonist/killer (bak) 0.0057 0.0264 0.039
Leishmania major developmentally regulated phosphoprotein-like protein 0.0506 0.4327 1
Schistosoma mansoni tar DNA-binding protein 0.0256 0.2059 0.3048
Schistosoma mansoni apoptosis regulator bax 0.0057 0.0264 0.039
Trypanosoma brucei pyruvate dehydrogenase (lipoamide) kinase, putative 0.0177 0.1347 0.3113
Trypanosoma cruzi PAB1-binding protein , putative 0.005 0.0201 0.0465
Loa Loa (eye worm) glutaminase 2 0.0273 0.2218 0.2218
Schistosoma mansoni tar DNA-binding protein 0.0256 0.2059 0.3048
Mycobacterium leprae PROBABLE 3-ISOPROPYLMALATE DEHYDROGENASE LEUB (BETA-IPM DEHYDROGENASE) (IMDH) (3-IPM-DH) 0.0034 0.0054 1
Schistosoma mansoni Isocitrate dehydrogenase [NAD] subunit gamma mitochondrial 0.0034 0.0054 0.008
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0281 0.2288 0.3387
Chlamydia trachomatis DNA gyrase subunit B 0.0028 0 0.5
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0205 0.1602 0.7001
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0281 0.2288 0.5288
Schistosoma mansoni hypothetical protein 0.0358 0.299 0.4426
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0281 0.2288 0.5288
Brugia malayi N-terminal motif family protein 0.0178 0.1358 0.1358
Treponema pallidum DNA gyrase, subunit B (gyrB) 0.0028 0 0.5
Schistosoma mansoni pyruvate dehydrogenase 0.0506 0.4327 0.6405
Leishmania major hypothetical protein, conserved 0.005 0.0201 0.0465
Echinococcus granulosus tar DNA binding protein 0.0256 0.2059 0.4758
Brugia malayi hypothetical protein 0.0033 0.004 0.004
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0281 0.2288 0.5288
Plasmodium vivax ataxin-2 like protein, putative 0.005 0.0201 0.088
Loa Loa (eye worm) hypothetical protein 0.0358 0.299 0.299
Leishmania major isocitrate dehydrogenase, putative 0.0034 0.0054 0.0125
Toxoplasma gondii isocitrate dehydrogenase 0.0281 0.2288 1
Wolbachia endosymbiont of Brugia malayi isocitrate dehydrogenase 0.0034 0.0054 1
Brugia malayi TAR-binding protein 0.0256 0.2059 0.2059

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference

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

No literature references available for this target.

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