Detailed information for compound 1000505

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 430.409 | Formula: C21H15N2NaO5S
  • H donors: 3 H acceptors: 5 LogP: 3.52 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1c2ccccc2C(=O)c2c1c(NCc1ccccc1)cc(c2N)S(=O)(=O)[O-].[Na+]
  • InChi: 1S/C21H16N2O5S.Na/c22-19-16(29(26,27)28)10-15(23-11-12-6-2-1-3-7-12)17-18(19)21(25)14-9-5-4-8-13(14)20(17)24;/h1-10,23H,11,22H2,(H,26,27,28);/q;+1/p-1
  • InChiKey: GDVXPWFZZWZMHU-UHFFFAOYSA-M  


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 purinergic receptor P2Y, G-protein coupled, 12 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0125 0.4405 0.5984
Toxoplasma gondii thioredoxin reductase 0.0057 0.1765 1
Entamoeba histolytica hypothetical protein 0.0125 0.4405 0.5
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0143 0.5106 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0125 0.4405 0.5984
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0034 0.0901 0.126
Schistosoma mansoni hypothetical protein 0.0196 0.715 1
Treponema pallidum NADH oxidase 0.002 0.0343 0.5
Entamoeba histolytica hypothetical protein 0.0125 0.4405 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.1157 0.1324
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0238 0.8736 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0143 0.5106 1
Brugia malayi glutathione reductase 0.0057 0.1765 0.202
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0057 0.1765 0.2985
Loa Loa (eye worm) hypothetical protein 0.0216 0.7895 0.9002
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0029 0.0699 0.0977
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0034 0.0901 0.126
Loa Loa (eye worm) thioredoxin reductase 0.0057 0.1765 0.1722
Echinococcus granulosus PHD finger protein rhinoceros 0.0029 0.0699 0.0562
Loa Loa (eye worm) jmjC domain-containing protein 0.0035 0.0932 0.0733
Schistosoma mansoni hypothetical protein 0.0019 0.0315 0.044
Loa Loa (eye worm) PHD-finger family protein 0.0029 0.0699 0.0456
Trypanosoma brucei trypanothione reductase 0.0057 0.1765 1
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.002 0.0343 0.5
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0129 0.4552 0.8837
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.002 0.0343 0.5
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0129 0.4552 0.8837
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0034 0.0901 0.3925
Brugia malayi MH2 domain containing protein 0.0116 0.4041 0.4626
Brugia malayi Bromodomain containing protein 0.0029 0.0699 0.08
Brugia malayi Latrophilin receptor protein 2 0.0019 0.0315 0.036
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0143 0.5106 1
Plasmodium falciparum thioredoxin reductase 0.0057 0.1765 1
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0094 0.3224 0.4256
Schistosoma mansoni jumonji domain containing protein 0.0075 0.2477 0.3464
Mycobacterium tuberculosis Probable reductase 0.0129 0.4552 0.8837
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0216 0.7895 0.7737
Entamoeba histolytica hypothetical protein 0.0125 0.4405 0.5
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0034 0.0901 0.126
Schistosoma mansoni transcription factor LCR-F1 0.0125 0.4405 0.6161
Toxoplasma gondii PHD-finger domain-containing protein 0.0029 0.0699 0.2503
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0033 0.0853 0.0787
Echinococcus granulosus jumonji domain containing protein 0.004 0.1133 0.1198
Schistosoma mansoni hypothetical protein 0.0041 0.1157 0.1618
Echinococcus granulosus thioredoxin glutathione reductase 0.0057 0.1765 0.2121
Brugia malayi Thioredoxin reductase 0.0057 0.1765 0.202
Brugia malayi hypothetical protein 0.0125 0.4405 0.5042
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.002 0.0343 0.048
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.1883 0.2155
Plasmodium vivax hypothetical protein, conserved 0.0029 0.0699 0.2503
Entamoeba histolytica hypothetical protein 0.0125 0.4405 0.5
Mycobacterium tuberculosis Probable dehydrogenase 0.0129 0.4552 0.8837
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0143 0.5106 1
Plasmodium vivax thioredoxin reductase, putative 0.0057 0.1765 1
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0034 0.0901 0.0858
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.002 0.0343 0.0041
Schistosoma mansoni hypothetical protein 0.0029 0.0699 0.0977
Loa Loa (eye worm) hypothetical protein 0.0041 0.1157 0.1
Loa Loa (eye worm) jmjC domain-containing protein 0.006 0.188 0.1859
Brugia malayi Pre-SET motif family protein 0.0238 0.8736 1
Echinococcus multilocularis geminin 0.0196 0.715 1
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0034 0.0901 0.0858
Plasmodium vivax SET domain protein, putative 0.0034 0.0901 0.3925
Schistosoma mansoni jumonji/arid domain-containing protein 0.0035 0.0932 0.1304
Giardia lamblia PHD finger protein 15 0.0029 0.0699 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0057 0.1765 0.2121
Loa Loa (eye worm) hypothetical protein 0.0034 0.0901 0.0696
Schistosoma mansoni jumonji/arid domain-containing protein 0.0035 0.0932 0.1304
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0034 0.0901 0.126
Brugia malayi PHD-finger family protein 0.0029 0.0699 0.08
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.002 0.0343 0.0041
Echinococcus multilocularis lysine specific demethylase 5A 0.0035 0.0932 0.0903
Schistosoma mansoni hypothetical protein 0.0125 0.4405 0.6161
Plasmodium falciparum glutathione reductase 0.0057 0.1765 1
Echinococcus multilocularis peregrin 0.0029 0.0699 0.0562
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.002 0.0343 0.0393
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein 0.0014 0.0143 0.0163
Echinococcus granulosus peregrin 0.0029 0.0699 0.0562
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0094 0.3224 0.4256
Brugia malayi N-terminal motif family protein 0.0216 0.7895 0.9038
Trypanosoma cruzi trypanothione reductase, putative 0.0057 0.1765 1
Echinococcus granulosus geminin 0.0196 0.715 1
Loa Loa (eye worm) transcription factor SMAD2 0.0116 0.4041 0.4425
Schistosoma mansoni hypothetical protein 0.0019 0.0315 0.044
Schistosoma mansoni hypothetical protein 0.0196 0.715 1
Plasmodium falciparum phd finger protein, putative 0.0029 0.0699 0.2503
Plasmodium vivax glutathione reductase, putative 0.0057 0.1765 1
Brugia malayi alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase 0.0014 0.0143 0.0163
Echinococcus granulosus histone lysine methyltransferase setb 0.0034 0.0901 0.0858
Echinococcus multilocularis jumonji domain containing protein 0.004 0.1133 0.1198
Brugia malayi jmjC domain containing protein 0.0035 0.0932 0.1067
Loa Loa (eye worm) hypothetical protein 0.006 0.1883 0.1862
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.002 0.0343 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0116 0.4041 0.4425
Schistosoma mansoni hypothetical protein 0.0019 0.0315 0.044
Mycobacterium ulcerans flavoprotein disulfide reductase 0.002 0.0343 0.5
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0129 0.4552 0.8837
Onchocerca volvulus 0.0034 0.0901 0.0217
Schistosoma mansoni hypothetical protein 0.0019 0.0315 0.044
Toxoplasma gondii PHD-finger domain-containing protein 0.0029 0.0699 0.2503
Echinococcus granulosus lysine specific demethylase 5A 0.0035 0.0932 0.0903
Brugia malayi Pre-SET motif family protein 0.0034 0.0901 0.1031
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.002 0.0343 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.1883 0.1862
Loa Loa (eye worm) glutathione reductase 0.0057 0.1765 0.1722
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.0315 0.036
Brugia malayi jmjC domain containing protein 0.0094 0.3224 0.369
Loa Loa (eye worm) hypothetical protein 0.0029 0.0699 0.0456
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.002 0.0343 0.5
Echinococcus multilocularis PHD finger protein rhinoceros 0.0029 0.0699 0.0562
Trichomonas vaginalis set domain proteins, putative 0.027 1 1
Loa Loa (eye worm) hypothetical protein 0.0049 0.1492 0.1397
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.1883 0.2155
Leishmania major trypanothione reductase 0.0057 0.1765 1
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0129 0.4552 0.8837

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 11 % Displacement of [3H]PSB0413 from human platelet P2Y12 receptor at 10 uM ChEMBL. 19463000
Inhibition (binding) = 43 % Inhibition of rat ecto-5'-nucleotidase expressed in Sf9 cells at 1 mM by capillary electrophoresis method ChEMBL. 20146483
Ki (binding) > 10 uM Displacement of [3H]PSB0413 from human platelet P2Y12 receptor ChEMBL. 19463000

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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