Detailed information for compound 1589758

Basic information

Technical information
  • TDR Targets ID: 1589758
  • Name: 3-amino-4-(4-methoxyphenyl)-1-oxo-4,5,6,7,8,9 -hexahydropyrrolo[3,4-c]quinoline-3a,9b-dicar bonitrile
  • MW: 361.397 | Formula: C20H19N5O2
  • H donors: 2 H acceptors: 3 LogP: 1.36 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#CC12C(=NC(=O)C2(C#N)C2=C(NC1c1ccc(cc1)OC)CCCC2)N
  • InChi: 1S/C20H19N5O2/c1-27-13-8-6-12(7-9-13)16-20(11-22)17(23)25-18(26)19(20,10-21)14-4-2-3-5-15(14)24-16/h6-9,16,24H,2-5H2,1H3,(H2,23,25,26)
  • InChiKey: HXZAFDZRTPBTFB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3-amino-1-keto-4-(4-methoxyphenyl)-4,5,6,7,8,9-hexahydropyrrolo[3,4-c]quinoline-3a,9b-dicarbonitrile
  • 3-Imino-4-(4-methoxyphenyl)-1-oxo-2,3,4,5,6,7,8,9-octahydro-1H-pyrrolo[3,4-c]quinoline-3a,9b-dicarbonitrile
  • NSC697706
  • AIDS152759
  • AIDS-152759
  • NCI60_034877

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
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0016 0.0967 0.5
Echinococcus multilocularis isocitrate dehydrogenase 0.0016 0.0967 0.0967
Loa Loa (eye worm) hypothetical protein 0.0015 0.0609 0.0609
Echinococcus granulosus semaphorin 1A 0.0015 0.0609 0.0609
Echinococcus multilocularis hypothetical protein 0.0015 0.0609 0.0609
Loa Loa (eye worm) hypothetical protein 0.0026 0.4673 0.4673
Schistosoma mansoni hypothetical protein 0.002 0.2626 0.2822
Toxoplasma gondii isocitrate dehydrogenase 0.0016 0.0967 0.5
Brugia malayi Plexin repeat family protein 0.0035 0.7753 0.7636
Echinococcus multilocularis musashi 0.0027 0.4844 0.4844
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0027 0.4844 0.4844
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0016 0.0967 0.5
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.0967 0.0967
Schistosoma mansoni lamin 0.0027 0.4844 0.5928
Loa Loa (eye worm) plexin A 0.0041 1 1
Loa Loa (eye worm) hypothetical protein 0.0015 0.0609 0.0609
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0016 0.0967 0.05
Loa Loa (eye worm) hypothetical protein 0.0015 0.0609 0.0609
Loa Loa (eye worm) hypothetical protein 0.0027 0.4844 0.4844
Echinococcus granulosus lamin 0.0027 0.4844 0.4844
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0016 0.0967 0.5
Echinococcus multilocularis lamin dm0 0.0027 0.4844 0.4844
Loa Loa (eye worm) hypothetical protein 0.0015 0.0609 0.0609
Echinococcus granulosus semaphorin 5B 0.0015 0.0609 0.0609
Brugia malayi hypothetical protein 0.0015 0.0609 0.0118
Schistosoma mansoni plexin 0.0035 0.7753 1
Echinococcus granulosus lamin dm0 0.0027 0.4844 0.4844
Loa Loa (eye worm) hypothetical protein 0.0015 0.0609 0.0609
Echinococcus multilocularis plexin a4 0.0041 1 1
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0016 0.0967 0.0967
Schistosoma mansoni lamin 0.0027 0.4844 0.5928
Onchocerca volvulus 0.0027 0.4844 0.5928
Onchocerca volvulus 0.0035 0.7753 1
Loa Loa (eye worm) sema domain-containing protein 0.0015 0.0609 0.0609
Loa Loa (eye worm) hypothetical protein 0.002 0.2626 0.2626
Brugia malayi intermediate filament protein 0.0027 0.4844 0.4574
Loa Loa (eye worm) isocitrate dehydrogenase 0.0016 0.0967 0.0967
Brugia malayi Intermediate filament tail domain containing protein 0.0027 0.4844 0.4574
Echinococcus granulosus intermediate filament protein 0.0027 0.4844 0.4844
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0016 0.0967 0.5
Echinococcus multilocularis semaphorin 5B 0.0015 0.0609 0.0609
Onchocerca volvulus 0.0027 0.4844 0.5928
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.0967 0.0967
Brugia malayi isocitrate dehydrogenase 0.0016 0.0967 0.0494
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0016 0.0967 0.5
Loa Loa (eye worm) hypothetical protein 0.0015 0.0609 0.0609
Echinococcus multilocularis lamin 0.0027 0.4844 0.4844
Brugia malayi Sema domain containing protein 0.0015 0.0609 0.0118
Echinococcus granulosus plexin a4 0.0041 1 1
Brugia malayi Isocitrate dehydrogenase 0.0016 0.0967 0.0494
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0016 0.0967 0.5
Brugia malayi Sema domain containing protein 0.0015 0.0609 0.0118
Toxoplasma gondii isocitrate dehydrogenase 0.0016 0.0967 0.5
Schistosoma mansoni intermediate filament proteins 0.0027 0.4844 0.5928
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0016 0.0967 0.5
Loa Loa (eye worm) hypothetical protein 0.0035 0.7753 0.7753
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0016 0.0967 0.0967
Schistosoma mansoni plexin 0.002 0.2626 0.2822
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0016 0.0967 0.5
Loa Loa (eye worm) sema domain-containing protein 0.0015 0.0609 0.0609
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0014 0.0497 0.0497
Brugia malayi hypothetical protein 0.0015 0.0609 0.0118
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.0967 0.0967
Loa Loa (eye worm) intermediate filament protein 0.0027 0.4844 0.4844

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 MDA-N Breast 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 DU-145 Prostate 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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