Detailed information for compound 794997

Basic information

Technical information
  • TDR Targets ID: 794997
  • Name: 2-amino-4-(4-nitrophenyl)-5-oxo-7-phenyl-4,6, 7,8-tetrahydrochromene-3-carbonitrile
  • MW: 387.388 | Formula: C22H17N3O4
  • H donors: 1 H acceptors: 4 LogP: 3.21 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#CC1=C(N)OC2=C(C1c1ccc(cc1)[N+](=O)[O-])C(=O)CC(C2)c1ccccc1
  • InChi: 1S/C22H17N3O4/c23-12-17-20(14-6-8-16(9-7-14)25(27)28)21-18(26)10-15(11-19(21)29-22(17)24)13-4-2-1-3-5-13/h1-9,15,20H,10-11,24H2
  • InChiKey: WOGBCQGCWMTUEA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-amino-5-keto-4-(4-nitrophenyl)-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
  • 5275-37-6
  • BAS 00639212
  • A1283/0058576

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens solute carrier family 1 (glial high affinity glutamate transporter), member 3 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Wolbachia endosymbiont of Brugia malayi Na+/H+-dicarboxylate symporter Get druggable targets OG5_126739 All targets in OG5_126739
Echinococcus granulosus sodium:dicarboxylate symporter Get druggable targets OG5_126739 All targets in OG5_126739
Schistosoma mansoni solute carrier family 1 (glial high affinity glutamate transporter Get druggable targets OG5_126739 All targets in OG5_126739
Echinococcus granulosus neutral amino acid transporter Get druggable targets OG5_126739 All targets in OG5_126739
Echinococcus multilocularis neutral amino acid transporter A Get druggable targets OG5_126739 All targets in OG5_126739
Echinococcus granulosus neutral amino acid transporter A Get druggable targets OG5_126739 All targets in OG5_126739
Echinococcus multilocularis neutral amino acid transporter A Get druggable targets OG5_126739 All targets in OG5_126739
Echinococcus multilocularis excitatory amino acid transporter 2 Get druggable targets OG5_126739 All targets in OG5_126739
Echinococcus granulosus Excitatory amino acid transporter Get druggable targets OG5_126739 All targets in OG5_126739
Echinococcus granulosus Excitatory amino acid transporter Get druggable targets OG5_126739 All targets in OG5_126739
Echinococcus multilocularis neutral amino acid transporter excitatory amino acid transporter Get druggable targets OG5_126739 All targets in OG5_126739
Theileria parva glutamate transporter, putative Get druggable targets OG5_126739 All targets in OG5_126739
Schistosoma japonicum ko:K05613 solute carrier family 1 (glial high affinity glutamate transporter),, putative Get druggable targets OG5_126739 All targets in OG5_126739
Echinococcus granulosus excitatory amino acid transporter 2 Get druggable targets OG5_126739 All targets in OG5_126739
Mycobacterium tuberculosis Probable C4-dicarboxylate-transport transmembrane protein DctA Get druggable targets OG5_126739 All targets in OG5_126739
Echinococcus granulosus excitatory amino acid transporter 3 Get druggable targets OG5_126739 All targets in OG5_126739
Onchocerca volvulus Excitatory amino acid transporter homolog Get druggable targets OG5_126739 All targets in OG5_126739
Echinococcus multilocularis Excitatory amino acid transporter Get druggable targets OG5_126739 All targets in OG5_126739
Loa Loa (eye worm) excitatory amino acid transporter Get druggable targets OG5_126739 All targets in OG5_126739
Chlamydia trachomatis glutamate symporter Get druggable targets OG5_126739 All targets in OG5_126739
Brugia malayi Excitatory amino acid transporter Get druggable targets OG5_126739 All targets in OG5_126739
Echinococcus multilocularis excitatory amino acid transporter 3 Get druggable targets OG5_126739 All targets in OG5_126739
Echinococcus multilocularis excitatory amino acid transporter 2 Get druggable targets OG5_126739 All targets in OG5_126739
Echinococcus multilocularis Excitatory amino acid transporter Get druggable targets OG5_126739 All targets in OG5_126739
Echinococcus granulosus excitatory amino acid transporter 2 Get druggable targets OG5_126739 All targets in OG5_126739
Schistosoma japonicum Excitatory amino acid transporter 2, putative Get druggable targets OG5_126739 All targets in OG5_126739
Echinococcus granulosus neutral amino acid transporter A Get druggable targets OG5_126739 All targets in OG5_126739
Echinococcus multilocularis sodium:dicarboxylate symporter Get druggable targets OG5_126739 All targets in OG5_126739
Schistosoma japonicum ko:K05614 solute carrier family 1 (glial high affinity glutamate transporter),, putative Get druggable targets OG5_126739 All targets in OG5_126739
Echinococcus multilocularis neutral amino acid transporter A Get druggable targets OG5_126739 All targets in OG5_126739
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 granulosus excitatory amino acid transporter 2 0.0152 0.817 1
Loa Loa (eye worm) hypothetical protein 0.007 0.2353 0.288
Brugia malayi Thioredoxin reductase 0.0056 0.1387 0.0917
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0129 0.6502 0.7712
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0046 0.0702 0.0859
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.007 0.2346 0.2011
Echinococcus multilocularis neutral amino acid transporter excitatory amino acid transporter 0.0152 0.817 1
Brugia malayi Excitatory amino acid transporter 0.0152 0.817 1
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0116 0.5642 0.6905
Echinococcus granulosus neutral amino acid transporter 0.0152 0.817 1
Wolbachia endosymbiont of Brugia malayi Na+/H+-dicarboxylate symporter 0.0152 0.817 0.5
Schistosoma mansoni sodium/dicarboxylate symporter-related 0.0067 0.2203 0.145
Trypanosoma brucei trypanothione reductase 0.0056 0.1387 0.5
Trichomonas vaginalis chromobox protein, putative 0.0082 0.325 1
Plasmodium vivax glutathione reductase, putative 0.0056 0.1387 0.5
Echinococcus multilocularis lysine specific demethylase 5A 0.007 0.2346 0.2011
Echinococcus granulosus excitatory amino acid transporter 3 0.0152 0.817 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.007 0.2346 0.1607
Brugia malayi Cell death protein 3 precursor 0.007 0.2353 0.221
Toxoplasma gondii aldehyde dehydrogenase 0.0132 0.6746 1
Echinococcus granulosus chromobox protein 1 0.0082 0.325 0.325
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0129 0.6502 0.7541
Echinococcus granulosus lysine specific demethylase 5A 0.007 0.2346 0.2011
Trichomonas vaginalis chromobox protein, putative 0.0082 0.325 1
Echinococcus granulosus neutral amino acid transporter A 0.0152 0.817 1
Chlamydia trachomatis glutamate symporter 0.0152 0.817 1
Echinococcus multilocularis caspase 2 0.007 0.2353 0.202
Brugia malayi hypothetical protein 0.0049 0.0881 0.0239
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0132 0.6746 0.79
Echinococcus multilocularis excitatory amino acid transporter 3 0.0152 0.817 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0132 0.6746 0.8046
Loa Loa (eye worm) excitatory amino acid transporter 0.0152 0.817 1
Echinococcus granulosus Excitatory amino acid transporter 0.0152 0.817 1
Loa Loa (eye worm) heterochromatin protein 1 0.0082 0.325 0.3977
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.007 0.2346 0.2011
Schistosoma mansoni sodium/dicarboxylate symporter-related 0.0067 0.2203 0.145
Trypanosoma cruzi trypanothione reductase, putative 0.0056 0.1387 0.5
Echinococcus multilocularis sodium:dicarboxylate symporter 0.0152 0.817 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0132 0.6746 0.8046
Schistosoma mansoni chromobox protein 0.0082 0.325 0.2598
Echinococcus granulosus Excitatory amino acid transporter 0.0152 0.817 1
Loa Loa (eye worm) jmjC domain-containing protein 0.007 0.2346 0.2872
Onchocerca volvulus 0.0049 0.0881 0.1078
Echinococcus multilocularis neutral amino acid transporter A 0.0152 0.817 1
Echinococcus granulosus neutral amino acid transporter A 0.0152 0.817 1
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0129 0.6502 0.9546
Echinococcus granulosus caspase 2 0.007 0.2353 0.202
Onchocerca volvulus Cell death protein 3 homolog 0.007 0.2353 0.288
Schistosoma mansoni aldehyde dehydrogenase 0.0132 0.6746 0.6432
Loa Loa (eye worm) hypothetical protein 0.0049 0.0881 0.1078
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0129 0.6502 0.7767
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0132 0.6746 1
Schistosoma mansoni aldehyde dehydrogenase 0.0132 0.6746 0.6432
Echinococcus multilocularis Excitatory amino acid transporter 0.0152 0.817 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0142 0.7429 0.8907
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0127 0.6427 0.7431
Onchocerca volvulus Heterochromatin protein 1 homolog 0.005 0.0949 0.1161
Echinococcus multilocularis neutral amino acid transporter excitatory amino acid transporter 0.0067 0.2203 0.1814
Echinococcus granulosus excitatory amino acid transporter 2 0.0152 0.817 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0132 0.6746 1
Loa Loa (eye worm) thioredoxin reductase 0.0056 0.1387 0.1698
Loa Loa (eye worm) hypothetical protein 0.0046 0.0702 0.0859
Echinococcus multilocularis chromobox protein 1 0.0082 0.325 0.325
Echinococcus granulosus thioredoxin glutathione reductase 0.0056 0.1387 0.0695
Echinococcus multilocularis excitatory amino acid transporter 2 0.0152 0.817 1
Mycobacterium tuberculosis Probable dehydrogenase 0.0127 0.6427 0.7431
Echinococcus granulosus chromobox protein 1 0.0082 0.325 0.325
Echinococcus multilocularis Excitatory amino acid transporter 0.0152 0.817 1
Treponema pallidum glutamate/aspartate transporter 0.0067 0.2203 0.5
Plasmodium vivax thioredoxin reductase, putative 0.0056 0.1387 0.5
Echinococcus multilocularis thioredoxin glutathione reductase 0.0056 0.1387 0.0695
Onchocerca volvulus Excitatory amino acid transporter homolog 0.0152 0.817 1
Brugia malayi jmjC domain containing protein 0.007 0.2346 0.2202
Treponema pallidum glutamate transporter 0.0067 0.2203 0.5
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0142 0.7429 0.8907
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0129 0.6502 0.6165
Echinococcus multilocularis neutral amino acid transporter A 0.0152 0.817 1
Plasmodium falciparum thioredoxin reductase 0.0056 0.1387 0.5
Brugia malayi glutathione reductase 0.0056 0.1387 0.0917
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0142 0.7429 1
Trichomonas vaginalis chromobox protein, putative 0.005 0.0949 0.0969
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0142 0.7429 0.8907
Plasmodium falciparum glutathione reductase 0.0056 0.1387 0.5
Loa Loa (eye worm) glutathione reductase 0.0056 0.1387 0.1698
Brugia malayi jmjC domain containing protein 0.007 0.2346 0.2202
Echinococcus multilocularis excitatory amino acid transporter 2 0.0152 0.817 1
Echinococcus multilocularis neutral amino acid transporter A 0.0152 0.817 1
Schistosoma mansoni caspase-7 (C14 family) 0.007 0.2353 0.1614
Schistosoma mansoni jumonji/arid domain-containing protein 0.007 0.2346 0.1607
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0127 0.6427 0.7431
Echinococcus multilocularis sodium:dicarboxylate symporter 0.0067 0.2203 0.1814
Brugia malayi Heterochromatin protein 1 0.0082 0.325 0.3411
Schistosoma mansoni chromobox protein 0.0082 0.325 0.2598
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0127 0.6427 0.7431
Mycobacterium tuberculosis Probable reductase 0.0127 0.6427 0.7431
Schistosoma mansoni solute carrier family 1 (glial high affinity glutamate transporter 0.0152 0.817 0.7994
Mycobacterium ulcerans aldehyde dehydrogenase 0.0132 0.6746 1
Echinococcus granulosus sodium:dicarboxylate symporter 0.0152 0.817 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0127 0.6427 0.7431
Schistosoma mansoni jumonji domain containing protein 0.007 0.2346 0.1607
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0129 0.6502 0.7712
Trichomonas vaginalis chromobox protein, putative 0.005 0.0949 0.0969
Echinococcus multilocularis chromobox protein 1 0.0082 0.325 0.325
Mycobacterium tuberculosis Probable C4-dicarboxylate-transport transmembrane protein DctA 0.0152 0.817 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0132 0.6746 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 4 Displacement of [3H]D-Asp from human EAAT2 receptor expressed in HEK293 cells ChEMBL. 19161278
IC50 (binding) > 4 Displacement of [3H]D-Asp from human EAAT3 receptor expressed in HEK293 cells ChEMBL. 19161278
IC50 (binding) = 5.44 Displacement of [3H]D-Asp from human EAAT1 receptor expressed in HEK293 cells ChEMBL. 19161278
IC50 (binding) = 3.6 uM Displacement of [3H]D-Asp from human EAAT1 receptor expressed in HEK293 cells ChEMBL. 19161278
IC50 (binding) > 100 uM Displacement of [3H]D-Asp from human EAAT2 receptor expressed in HEK293 cells ChEMBL. 19161278
IC50 (binding) > 100 uM Displacement of [3H]D-Asp from human EAAT3 receptor expressed in HEK293 cells ChEMBL. 19161278

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.