Detailed information for compound 1020039

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 430.428 | Formula: C25H19FN2O4
  • H donors: 1 H acceptors: 3 LogP: 4.63 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(cc1)C(=O)N1NC(=O)/C(=C\c2cccc(c2)OCc2cccc(c2)C)/C1=O
  • InChi: 1S/C25H19FN2O4/c1-16-4-2-6-18(12-16)15-32-21-7-3-5-17(13-21)14-22-23(29)27-28(25(22)31)24(30)19-8-10-20(26)11-9-19/h2-14H,15H2,1H3,(H,27,29)/b22-14+
  • InChiKey: BNADTZLIYRXONR-HYARGMPZSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear receptor subfamily 1, group H, member 4 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus ecdysone induced protein 78C nuclear receptor subfamily 1, group H, member 4 476 aa 402 aa 28.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0041 0.1517 0.2936
Echinococcus granulosus thioredoxin glutathione reductase 0.0053 0.2299 0.4448
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0018 0 0.5
Schistosoma mansoni bromodomain containing protein 0.0073 0.36 0.36
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0135 0.7701 1
Schistosoma mansoni zinc finger protein 0.0023 0.0272 0.0272
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0121 0.6806 0.8837
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0041 0.1517 0.2936
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0018 0 0.5
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.002 0.008 0.008
Brugia malayi PHD-finger family protein 0.0029 0.0678 0.1312
Treponema pallidum NADH oxidase 0.0018 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0047 0.1883 0.3544
Echinococcus granulosus methyl CpG binding domain protein 2 0.002 0.008 0.0154
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0097 0.5169 0.5169
Loa Loa (eye worm) bromodomain containing protein 0.002 0.0126 0.0092
Leishmania major trypanothione reductase 0.0053 0.2299 0.697
Mycobacterium ulcerans aldehyde dehydrogenase 0.0068 0.3298 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0097 0.5169 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0068 0.3298 1
Trypanosoma brucei trypanothione reductase 0.0053 0.2299 1
Echinococcus granulosus zinc finger protein 0.0023 0.0272 0.0526
Brugia malayi Bromodomain containing protein 0.0044 0.1698 0.3284
Trypanosoma cruzi trypanothione reductase, putative 0.0053 0.2299 1
Echinococcus multilocularis zinc finger protein 0.0023 0.0272 0.0526
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0069 0.3328 0.6438
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0135 0.7701 1
Schistosoma mansoni aldehyde dehydrogenase 0.0068 0.3298 0.3298
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0097 0.5169 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0097 0.5169 0.5169
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.002 0.008 0.0154
Toxoplasma gondii thioredoxin reductase 0.0053 0.2299 0.697
Plasmodium vivax thioredoxin reductase, putative 0.0053 0.2299 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0097 0.5169 1
Loa Loa (eye worm) hypothetical protein 0.0049 0.2029 0.383
Mycobacterium tuberculosis Probable reductase 0.0121 0.6806 0.8837
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0053 0.2299 0.2985
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0018 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0081 0.4167 0.8031
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0068 0.3298 0.6381
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0069 0.3328 0.6438
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0026 0.0498 0.0498
Brugia malayi Bromodomain containing protein 0.0086 0.4493 0.8692
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0097 0.5169 1
Echinococcus granulosus fetal alzheimer antigen falz 0.0026 0.0498 0.0963
Mycobacterium tuberculosis Probable dehydrogenase 0.0121 0.6806 0.8837
Schistosoma mansoni methyl-cpg binding protein mbd 0.002 0.008 0.008
Plasmodium falciparum thioredoxin reductase 0.0053 0.2299 1
Schistosoma mansoni methyl-cpg binding protein mbd 0.002 0.008 0.008
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0068 0.3298 0.4283
Mycobacterium ulcerans aldehyde dehydrogenase 0.0068 0.3298 1
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0026 0.0498 0.0963
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0121 0.6806 0.8837
Trichomonas vaginalis mercuric reductase, putative 0.0018 0 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0097 0.5169 1
Schistosoma mansoni aldehyde dehydrogenase 0.0068 0.3298 0.3298
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0121 0.6806 0.8837
Giardia lamblia NADH oxidase lateral transfer candidate 0.0018 0 0.5
Plasmodium falciparum glutathione reductase 0.0053 0.2299 1
Loa Loa (eye worm) PHD-finger family protein 0.0024 0.0352 0.0536
Echinococcus multilocularis methyl CpG binding domain protein 2 0.002 0.008 0.0154
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.002 0.008 0.008
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0121 0.6806 0.8837
Schistosoma mansoni hypothetical protein 0.0024 0.0352 0.0352
Loa Loa (eye worm) thioredoxin reductase 0.0053 0.2299 0.4361
Mycobacterium ulcerans aldehyde dehydrogenase 0.0068 0.3298 1
Trichomonas vaginalis glutathione reductase, putative 0.0018 0 0.5
Toxoplasma gondii aldehyde dehydrogenase 0.0068 0.3298 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0097 0.5169 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0135 0.7701 1
Plasmodium vivax glutathione reductase, putative 0.0053 0.2299 1
Loa Loa (eye worm) glutathione reductase 0.0053 0.2299 0.4361
Loa Loa (eye worm) hypothetical protein 0.0044 0.1703 0.319
Brugia malayi glutathione reductase 0.0053 0.2299 0.4448
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0097 0.5169 0.5169
Brugia malayi Thioredoxin reductase 0.0053 0.2299 0.4448
Echinococcus multilocularis thioredoxin glutathione reductase 0.0053 0.2299 0.4448
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0135 0.7701 1
Echinococcus granulosus histone lysine methyltransferase setb 0.002 0.008 0.0154
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0068 0.3298 0.6381

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) Agonist activity at FXR assessed as activation by cell based luciferase transactivation assay at less than 5 uM ChEMBL. 18815030
EC50 (functional) = 1.86 uM Agonist activity at FXR assessed as activation by cell based luciferase transactivation assay ChEMBL. 18815030
FC (functional) = 2.98 Agonist activity at FXR assessed as activation by cell based luciferase transactivation assay at 10 uM ChEMBL. 18815030

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.

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