Detailed information for compound 1605328

Basic information

Technical information
  • TDR Targets ID: 1605328
  • Name: ethyl 2-acetamido-2-cyano-3-(1H-indol-3-yl)pr opanoate
  • MW: 299.324 | Formula: C16H17N3O3
  • H donors: 2 H acceptors: 3 LogP: 1.72 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)C(Cc1c[nH]c2c1cccc2)(NC(=O)C)C#N
  • InChi: 1S/C16H17N3O3/c1-3-22-15(21)16(10-17,19-11(2)20)8-12-9-18-14-7-5-4-6-13(12)14/h4-7,9,18H,3,8H2,1-2H3,(H,19,20)
  • InChiKey: SALBKJMLFPXFNF-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • 2-acetamido-2-cyano-3-(1H-indol-3-yl)propanoic acid ethyl ester
  • 2-acetamido-2-cyano-3-(1H-indol-3-yl)propionic acid ethyl ester
  • NCI60_018492
  • AIDS-140545
  • AIDS140545
  • Ethyl 2-(acetylamino)-2-cyano-3-(1H-indol-3-yl)propanoate
  • NSC652895

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 Probable isocitrate dehydrogenase 0.0112 0.0855 0.0855
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0925 1 1
Echinococcus multilocularis isocitrate dehydrogenase (NAD+) 0.0112 0.0855 0.0855
Onchocerca volvulus Bile acid receptor homolog 0.0588 0.6203 1
Brugia malayi isocitrate dehydrogenase [NAD] subunit beta, mitochondrial 0.0112 0.0855 0.0855
Brugia malayi Isocitrate dehydrogenase 0.0925 1 1
Loa Loa (eye worm) isocitrate dehydrogenase gamma subunit 0.0112 0.0855 0.0855
Schistosoma mansoni isocitrate dehydrogenase 0.0112 0.0855 0.0855
Loa Loa (eye worm) hypothetical protein 0.0588 0.6203 0.6203
Mycobacterium leprae PROBABLE 3-ISOPROPYLMALATE DEHYDROGENASE LEUB (BETA-IPM DEHYDROGENASE) (IMDH) (3-IPM-DH) 0.0112 0.0855 0.5
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0925 1 1
Echinococcus multilocularis isocitrate dehydrogenase 0.0925 1 1
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0925 1 1
Echinococcus multilocularis isocitrate dehydrogenase (NAD) subunit 0.0112 0.0855 0.0855
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0925 1 0.5
Brugia malayi isocitrate dehydrogenase [NAD] subunit alpha, mitochondrial 0.0112 0.0855 0.0855
Mycobacterium ulcerans 3-isopropylmalate dehydrogenase 0.0112 0.0855 0.5
Entamoeba histolytica tartrate dehydrogenase, putative 0.0112 0.0855 0.5
Wolbachia endosymbiont of Brugia malayi isocitrate dehydrogenase 0.0112 0.0855 0.5
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0925 1 0.5
Toxoplasma gondii isocitrate dehydrogenase 0.0925 1 0.5
Trichomonas vaginalis isocitrate dehydrogenase, putative 0.0112 0.0855 0.5
Loa Loa (eye worm) isocitrate dehydrogenase 0.0925 1 1
Echinococcus granulosus isocitrate dehydrogenase NAD subunit 0.0112 0.0855 0.0855
Brugia malayi ecdysteroid receptor 0.0588 0.6203 0.6203
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0925 1 1
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0925 1 1
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0925 1 0.5
Brugia malayi Probable isocitrate dehydrogenase 0.0112 0.0855 0.0855
Echinococcus granulosus isocitrate dehydrogenase NAD 0.0112 0.0855 0.0855
Schistosoma mansoni unc-13 (munc13) 0.0112 0.0855 0.0855
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0925 1 1
Schistosoma mansoni Isocitrate dehydrogenase [NAD] subunit gamma mitochondrial 0.0112 0.0855 0.0855
Brugia malayi Isocitrate dehydrogenase subunit gamma, mitochondrial precursor 0.0112 0.0855 0.0855
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0925 1 1
Loa Loa (eye worm) hypothetical protein 0.0112 0.0855 0.0855
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0925 1 0.5
Toxoplasma gondii isocitrate dehydrogenase 0.0925 1 0.5
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0925 1 0.5
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0925 1 1
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0925 1 0.5

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory) 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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