Detailed information for compound 1424057

Basic information

Technical information
  • TDR Targets ID: 1424057
  • Name: IDI1_022203
  • MW: 324.334 | Formula: C17H16N4O3
  • H donors: 0 H acceptors: 2 LogP: 1.11 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: C=CCn1c2nc3c(C)cccn3c(=O)c2cc(c1=N)C(=O)OC
  • InChi: 1S/C17H16N4O3/c1-4-7-20-13(18)11(17(23)24-3)9-12-15(20)19-14-10(2)6-5-8-21(14)16(12)22/h4-6,8-9,18H,1,7H2,2-3H3
  • InChiKey: YPZUGUOOHNJCMI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • ST5067753
  • ChemDiv3_004293
  • BAS 04995440
  • EU-0080905
  • MLS000073101
  • SMR000013112
  • 1-Allyl-2-imino-8-methyl-10-oxo-1,10-dihydro-2H-1,9,10a-triaza-anthracene-3-carboxylic acid methyl ester

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens hydroxyprostaglandin dehydrogenase 15-(NAD) Starlite/ChEMBL No references
Homo sapiens caspase 1, apoptosis-related cysteine peptidase Starlite/ChEMBL No references
Homo sapiens caspase 7, apoptosis-related cysteine peptidase Starlite/ChEMBL No references
Homo sapiens hydroxysteroid (17-beta) dehydrogenase 10 Starlite/ChEMBL No references
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum ko:K00022 3-hydroxyacyl-CoA dehydrogenase [EC1.1.1.35], putative Get druggable targets OG5_129031 All targets in OG5_129031
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 Get druggable targets OG5_129031 All targets in OG5_129031
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus caspase Get druggable targets OG5_130238 All targets in OG5_130238
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II Get druggable targets OG5_129031 All targets in OG5_129031
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni caspase-7 (C14 family) Get druggable targets OG5_130238 All targets in OG5_130238
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni caspase-3 (C14 family) Get druggable targets OG5_130238 All targets in OG5_130238
Echinococcus multilocularis caspase 3, apoptosis cysteine peptidase Get druggable targets OG5_130238 All targets in OG5_130238
Mycobacterium ulcerans short-chain type dehydrogenase/reductase Get druggable targets OG5_129031 All targets in OG5_129031
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase Get druggable targets OG5_129031 All targets in OG5_129031
Leishmania donovani 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 Get druggable targets OG5_129031 All targets in OG5_129031
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum ko:K04397 caspase 7, apoptosis-related cysteine protease, putative Get druggable targets OG5_130238 All targets in OG5_130238
Echinococcus granulosus caspase 3 apoptosis cysteine peptidase Get druggable targets OG5_130238 All targets in OG5_130238
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania mexicana 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Leishmania infantum 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Cryptosporidium hominis scully CG7113-PA Get druggable targets OG5_129031 All targets in OG5_129031
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II Get druggable targets OG5_129031 All targets in OG5_129031
Echinococcus granulosus caspase 3 Get druggable targets OG5_130238 All targets in OG5_130238
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis caspase Get druggable targets OG5_130238 All targets in OG5_130238
Leishmania braziliensis 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Cryptosporidium parvum scully CG7113-PA, putative Get druggable targets OG5_129031 All targets in OG5_129031
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum ko:K02187 caspase 3, apoptosis-related cysteine protease, putative Get druggable targets OG5_130238 All targets in OG5_130238
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase Get druggable targets OG5_129031 All targets in OG5_129031
Echinococcus multilocularis caspase 3 Get druggable targets OG5_130238 All targets in OG5_130238
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans short-chain type dehydrogenase/reductase Get druggable targets OG5_129031 All targets in OG5_129031
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Cell death protein 3 precursor caspase 7, apoptosis-related cysteine peptidase 303 aa 256 aa 37.1 %
Plasmodium falciparum 3-oxoacyl-[acyl-carrier-protein] reductase hydroxysteroid (17-beta) dehydrogenase 10 252 aa 251 aa 24.7 %
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
Echinococcus granulosus caspase 8 caspase 1, apoptosis-related cysteine peptidase 383 aa 312 aa 26.6 %
Plasmodium falciparum steroid dehydrogenase, putative hydroxyprostaglandin dehydrogenase 15-(NAD) 266 aa 216 aa 22.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0104 0.2785 0.2785
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0049 0.083 0.8502
Trypanosoma cruzi metacaspase, putative 0.0053 0.0976 1
Echinococcus multilocularis caspase 0.0141 0.4111 1
Brugia malayi hypothetical protein 0.005 0.0845 0.0845
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0049 0.083 0.06
Brugia malayi latrophilin 2 splice variant baaae 0.0071 0.1609 0.1609
Loa Loa (eye worm) hypothetical protein 0.0104 0.2785 0.2785
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0135 0.3888 0.3888
Trypanosoma cruzi metacaspase 5, putative 0.0053 0.0976 1
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0049 0.083 0.8502
Brugia malayi MH2 domain containing protein 0.0244 0.7776 0.7776
Brugia malayi TAR-binding protein 0.0135 0.3888 0.3888
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0074 0.1708 1
Leishmania major metacaspase, putative 0.0053 0.0976 0.5711
Schistosoma mansoni subfamily C14A unassigned peptidase (C14 family) 0.0053 0.0976 0.075
Plasmodium falciparum metacaspase-like protein 0.0053 0.0976 1
Trypanosoma brucei metacaspase 0.0053 0.0976 1
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0049 0.083 0.8502
Brugia malayi Cell death protein 3 precursor 0.0103 0.2752 0.2752
Trichomonas vaginalis glutaminase, putative 0.0306 1 1
Loa Loa (eye worm) hypothetical protein 0.0053 0.0976 0.0976
Echinococcus multilocularis caspase 3 0.0088 0.2204 0.5068
Schistosoma mansoni caspase-7 (C14 family) 0.0141 0.4111 0.3964
Loa Loa (eye worm) glutaminase 0.0306 1 1
Echinococcus multilocularis caspase 8 0.0053 0.0976 0.1892
Brugia malayi Calcitonin receptor-like protein seb-1 0.0104 0.2785 0.2785
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0074 0.1708 1
Schistosoma mansoni caspase-7 (C14 family) 0.0103 0.2752 0.2571
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0049 0.083 0.1514
Loa Loa (eye worm) latrophilin receptor protein 2 0.0033 0.0244 0.0244
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0049 0.083 0.1514
Brugia malayi Latrophilin receptor protein 2 0.0033 0.0244 0.0244
Schistosoma mansoni hypothetical protein 0.005 0.0845 0.0616
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0049 0.083 0.8502
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0049 0.083 0.1514
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.1687 0.1478
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.1687 1
Schistosoma mansoni tar DNA-binding protein 0.0135 0.3888 0.3735
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0074 0.1708 0.1501
Schistosoma mansoni glutaminase 0.0306 1 1
Onchocerca volvulus Cell death protein 3 homolog 0.0103 0.2752 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0033 0.0244 0.0244
Echinococcus granulosus caspase 8 0.0053 0.0976 0.1892
Loa Loa (eye worm) RNA binding protein 0.0135 0.3888 0.3888
Schistosoma mansoni tar DNA-binding protein 0.0135 0.3888 0.3735
Loa Loa (eye worm) hypothetical protein 0.0071 0.1609 0.1609
Brugia malayi isocitrate dehydrogenase 0.0049 0.083 0.083
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0053 0.0976 0.5786
Echinococcus granulosus caspase 3 0.0088 0.2204 0.5068
Echinococcus multilocularis apoptotic protease activating factor 1 0.005 0.0845 0.1553
Plasmodium falciparum metacaspase 1 0.0053 0.0976 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.1687 0.9751
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0049 0.083 0.4856
Loa Loa (eye worm) MH2 domain-containing protein 0.0244 0.7776 0.7776
Mycobacterium ulcerans glutaminase 0.0306 1 1
Schistosoma mansoni hypothetical protein 0.0071 0.1609 0.1399
Brugia malayi Isocitrate dehydrogenase 0.0049 0.083 0.083
Trypanosoma cruzi metacaspase, putative 0.0053 0.0976 1
Trypanosoma brucei metacaspase MCA2 0.0053 0.0976 1
Trypanosoma cruzi metacaspase, putative 0.0053 0.0976 1
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0053 0.0976 0.5786
Echinococcus granulosus caspase 0.0141 0.4111 1
Trypanosoma cruzi metacaspase 5, putative 0.0053 0.0976 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.1687 0.373
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0074 0.1708 0.3786
Brugia malayi mucosa associated lymphoid tissue lymphoma translocation protein 1 0.0053 0.0976 0.0976
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0104 0.2785 0.2785
Echinococcus granulosus caspase 3 apoptosis cysteine peptidase 0.0141 0.4111 1
Echinococcus multilocularis caspase 2 0.0103 0.2752 0.6485
Loa Loa (eye worm) hypothetical protein 0.0103 0.2752 0.2752
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.1687 0.1478
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0049 0.083 0.1514
Trypanosoma brucei Metacaspase-4 0.0053 0.0976 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.1687 0.9872
Trypanosoma brucei metacaspase MCA3 0.0053 0.0976 1
Echinococcus multilocularis tar DNA binding protein 0.0135 0.3888 0.9422
Schistosoma mansoni caspase-3 (C14 family) 0.0141 0.4111 0.3964
Schistosoma mansoni tar DNA-binding protein 0.0135 0.3888 0.3735
Loa Loa (eye worm) glutaminase 2 0.0306 1 1
Schistosoma mansoni tar DNA-binding protein 0.0135 0.3888 0.3735
Toxoplasma gondii isocitrate dehydrogenase 0.0049 0.083 0.4919
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0074 0.1708 0.1708
Plasmodium vivax hypothetical protein, conserved 0.0053 0.0976 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.1687 0.373
Echinococcus multilocularis caspase 3, apoptosis cysteine peptidase 0.0141 0.4111 1
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0074 0.1708 0.3786
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0049 0.083 0.8502
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0074 0.1708 0.0026
Brugia malayi RNA recognition motif domain containing protein 0.0135 0.3888 0.3888
Loa Loa (eye worm) hypothetical protein 0.005 0.0845 0.0845
Loa Loa (eye worm) isocitrate dehydrogenase 0.0049 0.083 0.083
Echinococcus granulosus caspase 2 0.0103 0.2752 0.6485
Toxoplasma gondii isocitrate dehydrogenase 0.0049 0.083 0.4919
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0053 0.0976 0.5786
Schistosoma mansoni tar DNA-binding protein 0.0135 0.3888 0.3735
Loa Loa (eye worm) hypothetical protein 0.0033 0.0244 0.0244
Loa Loa (eye worm) TAR-binding protein 0.0135 0.3888 0.3888
Echinococcus granulosus apoptotic protease activating factor 1 0.005 0.0845 0.1553
Echinococcus granulosus tar DNA binding protein 0.0135 0.3888 0.9422
Echinococcus multilocularis isocitrate dehydrogenase 0.0049 0.083 0.1514
Trypanosoma brucei metacaspase 5, putative 0.0053 0.0976 1
Brugia malayi RNA binding protein 0.0135 0.3888 0.3888
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0065 0.1375 0.1375
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0049 0.083 0.8502
Trypanosoma cruzi metacaspase, putative 0.0053 0.0976 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0049 0.083 0.1514
Loa Loa (eye worm) transcription factor SMAD2 0.0244 0.7776 0.7776
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0074 0.1708 0.0026
Plasmodium vivax metacaspase 1, putative 0.0053 0.0976 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.1259 um PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 0.1259 um PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 5.6234 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) = 11.2202 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] ChEMBL. No reference
Potency (functional) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (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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