Detailed information for compound 977371

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 451.473 | Formula: C27H21N3O4
  • H donors: 1 H acceptors: 3 LogP: 4.68 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc2c(ccnc2cc1OC)Oc1ccc2c(c1)cc(cc2)C(=O)Nc1cccnc1
  • InChi: 1S/C27H21N3O4/c1-32-25-14-22-23(15-26(25)33-2)29-11-9-24(22)34-21-8-7-17-5-6-18(12-19(17)13-21)27(31)30-20-4-3-10-28-16-20/h3-16H,1-2H3,(H,30,31)
  • InChiKey: BWLFAZZPGLGRNF-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

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
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0019 0.0195 0.0098
Echinococcus granulosus neutral alpha glucosidase AB 0.0042 0.1062 0.1592
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0125 0.4218 0.8847
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0042 0.1062 0.1194
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0026 0.0441 0.1355
Leishmania major trypanothione reductase 0.0055 0.1552 0.5497
Brugia malayi CAAX amino terminal protease family protein 0.0087 0.2771 0.321
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0019 0.0191 0.0188
Treponema pallidum NADH oxidase 0.0019 0.0191 0.0041
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0055 0.1537 0.178
Mycobacterium tuberculosis Probable oxidoreductase 0.0139 0.4748 1
Trypanosoma cruzi hypothetical protein, conserved 0.0042 0.1062 0.3688
Brugia malayi Cytochrome P450 family protein 0.0019 0.0195 0.0226
Echinococcus granulosus roundabout 2 0.0018 0.0144 0.0209
Giardia lamblia Fructose-bisphosphate aldolase 0.0278 1 1
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0035 0.0784 0.1174
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0049 0.1317 0.2535
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0042 0.1062 0.1005
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0019 0.0191 0.0475
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0019 0.0191 0.0475
Onchocerca volvulus 0.0275 0.9898 1
Plasmodium vivax SET domain protein, putative 0.0035 0.0784 0.2963
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0019 0.0191 0.0475
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0019 0.0191 0.0475
Onchocerca volvulus 0.0109 0.3618 0.3615
Brugia malayi Thioredoxin reductase 0.0055 0.1552 0.1798
Trichomonas vaginalis maltase-glucoamylase, putative 0.0042 0.1062 0.1005
Loa Loa (eye worm) thioredoxin reductase 0.0055 0.1552 0.1764
Loa Loa (eye worm) cytochrome P450 family protein 0.0019 0.0195 0.0186
Loa Loa (eye worm) hypothetical protein 0.0018 0.0144 0.0127
Trypanosoma cruzi trypanothione reductase, putative 0.0055 0.1552 0.5497
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0055 0.1537 0.3014
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0055 0.1537 0.3105
Trichomonas vaginalis set domain proteins, putative 0.0275 0.9898 0.9897
Entamoeba histolytica CAAX prenyl protease family 0.0087 0.2771 0.2726
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0136 0.4614 0.9688
Trichomonas vaginalis sucrase-isomaltase, putative 0.0042 0.1062 0.1005
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0242 0.8632 1
Plasmodium vivax thioredoxin reductase, putative 0.0055 0.1552 0.6556
Schistosoma mansoni alpha-glucosidase 0.0163 0.5644 0.9238
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0042 0.1062 0.1005
Brugia malayi glutathione reductase 0.0055 0.1552 0.1798
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0074 0.2288 1
Loa Loa (eye worm) CYP4Cod1 0.0019 0.0195 0.0186
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0019 0.0191 0.0475
Leishmania major cytochrome p450-like protein 0.0019 0.0195 0.0488
Trypanosoma cruzi peptidase with unknown catalytic mechanism (family U48) 0.0087 0.2771 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0042 0.1062 0.1005
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0026 0.0441 0.1355
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0019 0.0191 0.0475
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein 0.0019 0.0191 0.0475
Loa Loa (eye worm) hypothetical protein 0.0074 0.2288 0.262
Onchocerca volvulus 0.0035 0.0784 0.0733
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0035 0.0784 0.2963
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0074 0.2288 1
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0033 0.0736 0.1102
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0049 0.1317 0.2535
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0019 0.0191 0.0475
Echinococcus multilocularis thioredoxin glutathione reductase 0.0055 0.1552 0.2331
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0019 0.0191 0.0306
Trichomonas vaginalis glutathione reductase, putative 0.0019 0.0191 0.0129
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0125 0.4218 0.8847
Echinococcus granulosus CAAX prenyl protease 2 0.0087 0.2771 0.4168
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0042 0.1062 0.1005
Brugia malayi Pre-SET motif family protein 0.0242 0.8632 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0035 0.0784 0.1277
Entamoeba histolytica CAAX amino terminal protease family 0.0018 0.0151 0.0089
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0042 0.1062 0.1005
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0139 0.4748 1
Plasmodium falciparum glutathione reductase 0.0019 0.0191 0.0188
Trichomonas vaginalis Clan U, family U48, CaaX prenyl peptidase 2-like 0.0087 0.2771 0.2726
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0019 0.0191 0.0281
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0019 0.0191 0.0475
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0074 0.2288 1
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II 0.0019 0.0191 0.0188
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0136 0.4614 1
Loa Loa (eye worm) glutathione reductase 0.0055 0.1552 0.1764
Brugia malayi Pre-SET motif family protein 0.0035 0.0784 0.0909
Trichomonas vaginalis alpha-glucosidase, putative 0.0042 0.1062 0.1005
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0074 0.2288 1
Leishmania major CAAX prenyl protease 2, putative,peptidase with unknown catalytic mechanism (family U48) 0.0087 0.2771 1
Schistosoma mansoni family U48 unassigned peptidase (U48 family) 0.0087 0.2771 0.4533
Entamoeba histolytica CAAX amino terminal protease family 0.0018 0.0151 0.0089
Brugia malayi Glycosyl hydrolases family 31 protein 0.0189 0.6643 0.7695
Plasmodium vivax glutathione reductase, putative 0.0055 0.1552 0.6556
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0015 0.0035 0.0045
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0055 0.1537 0.251
Treponema pallidum fructose-bisphosphate aldolase 0.0278 1 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0019 0.0191 0.0475
Echinococcus multilocularis CAAX prenyl protease 2 0.0087 0.2771 0.4168
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0019 0.0191 0.0281
Echinococcus granulosus peptidase Clp S14 family 0.0049 0.1317 0.1977
Plasmodium falciparum glutathione reductase 0.0055 0.1552 0.6556
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0055 0.1537 0.3105
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.0019 0.0191 0.0475
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0019 0.0191 0.009
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0074 0.2288 0.4287
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0019 0.0191 0.0475
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0125 0.4218 0.8847
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0026 0.0441 0.0294
Trypanosoma cruzi CAAX prenyl protease 2, putative 0.0087 0.2771 1
Trichomonas vaginalis mercuric reductase, putative 0.0019 0.0191 0.0129
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0278 1 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0125 0.4218 0.8847
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0074 0.2288 1
Brugia malayi Immunoglobulin I-set domain containing protein 0.0183 0.6391 0.7403
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0183 0.6391 0.7393
Toxoplasma gondii hypothetical protein 0.0026 0.0441 0.1355
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.009 0.2865 0.4686
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0074 0.2288 0.2169
Onchocerca volvulus 0.009 0.2865 0.2849
Onchocerca volvulus Tyrosine kinase homolog 0.0171 0.5935 0.597
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0074 0.2288 0.3439
Trypanosoma cruzi cytochrome P450, putative 0.0019 0.0195 0.0488
Loa Loa (eye worm) hypothetical protein 0.009 0.2865 0.3292
Echinococcus granulosus lysosomal alpha glucosidase 0.0189 0.6643 1
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.0019 0.0191 0.0475
Echinococcus multilocularis neutral alpha glucosidase AB 0.0042 0.1062 0.1592
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0074 0.2288 0.4787
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0074 0.2288 1
Onchocerca volvulus 0.0084 0.2644 0.2624
Giardia lamblia Hypothetical protein 0.0087 0.2771 0.263
Loa Loa (eye worm) hypothetical protein 0.0035 0.0784 0.0872
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0042 0.1062 0.4261
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0278 1 1
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative 0.0019 0.0191 0.0188
Loa Loa (eye worm) cytochrome P450 family protein 0.0019 0.0195 0.0186
Echinococcus granulosus histone lysine methyltransferase setb 0.0035 0.0784 0.1174
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0049 0.1317 0.2034
Trypanosoma brucei glucosidase, putative 0.0042 0.1062 0.3688
Mycobacterium tuberculosis Probable reductase 0.0125 0.4218 0.8847
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0074 0.2288 0.4787
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0074 0.2288 1
Brugia malayi Glycosyl hydrolases family 31 protein 0.0042 0.1062 0.123
Plasmodium falciparum dihydrolipoyl dehydrogenase, mitochondrial 0.0019 0.0191 0.0188
Schistosoma mansoni cell adhesion molecule 0.0015 0.0035 0.0049
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0035 0.0784 0.1174
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.009 0.2865 0.4686
Toxoplasma gondii thioredoxin reductase 0.0055 0.1552 0.6556
Brugia malayi Probable ClpP-like protease 0.0074 0.2288 0.265
Loa Loa (eye worm) hypothetical protein 0.0018 0.0144 0.0127
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0019 0.0191 0.0475
Trypanosoma cruzi hypothetical protein, conserved 0.0042 0.1062 0.3688
Trichomonas vaginalis alpha-glucosidase, putative 0.0042 0.1062 0.1005
Leishmania major acetoin dehydrogenase e3 component-like protein 0.0019 0.0191 0.0475
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0139 0.4748 1
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0055 0.1537 0.5442
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative 0.0019 0.0191 0.0188
Loa Loa (eye worm) hypothetical protein 0.0087 0.2771 0.3183
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0019 0.0191 0.0475
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0136 0.4614 0.9708
Plasmodium falciparum thioredoxin reductase 0.0055 0.1552 0.6556
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0278 1 1
Trypanosoma brucei trypanothione reductase 0.0055 0.1552 0.5497
Onchocerca volvulus 0.0167 0.5787 0.582
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0125 0.4218 0.877
Loa Loa (eye worm) hypothetical protein 0.009 0.2865 0.3292
Mycobacterium tuberculosis Probable dehydrogenase 0.0125 0.4218 0.8847
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0278 1 1
Brugia malayi Trypsin family protein 0.009 0.2865 0.3319
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0055 0.1552 0.3046
Trypanosoma cruzi cytochrome P450, putative 0.0019 0.0195 0.0488
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0051 0.1398 0.1585
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0074 0.2288 0.3439
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0035 0.0784 0.1277
Schistosoma mansoni alpha glucosidase 0.0042 0.1062 0.1732
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0278 1 1
Echinococcus multilocularis peptidase Clp (S14 family) 0.0049 0.1317 0.1977
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0019 0.0191 0.0222
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0189 0.6643 0.7686
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0278 1 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0278 1 1
Schistosoma mansoni peptidase Clp (S14 family) 0.0074 0.2288 0.374
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0019 0.0191 0.009
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0278 1 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0042 0.1062 0.1005
Trypanosoma brucei cytochrome P450, putative 0.0019 0.0195 0.0488
Loa Loa (eye worm) hypothetical protein 0.0016 0.0063 0.0033
Trichomonas vaginalis alpha-glucosidase, putative 0.0042 0.1062 0.1005
Plasmodium falciparum thioredoxin reductase 0.0019 0.0191 0.0188
Leishmania major alpha glucosidase II subunit, putative 0.0042 0.1062 0.3688
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast 0.0019 0.0191 0.0188
Schistosoma mansoni family U48 unassigned peptidase (U48 family) 0.0087 0.2771 0.4533
Mycobacterium tuberculosis Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot 0.0019 0.0191 0.0087
Brugia malayi Cytochrome P450 family protein 0.0019 0.0195 0.0226
Schistosoma mansoni alpha-glucosidase 0.0163 0.5644 0.9238
Trypanosoma cruzi trypanothione reductase, putative 0.0019 0.0191 0.0475
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0055 0.1537 0.2308
Echinococcus multilocularis roundabout 2 0.0018 0.0144 0.0209
Brugia malayi Glycosyl hydrolases family 31 protein 0.0016 0.0063 0.0073
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0035 0.0784 0.1277
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0139 0.4748 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0278 1 1
Echinococcus multilocularis lysosomal alpha glucosidase 0.0189 0.6643 1
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0019 0.0191 0.009
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0055 0.1537 0.2308
Toxoplasma gondii NADPH-glutathione reductase 0.0019 0.0191 0.0188
Echinococcus multilocularis lysosomal alpha glucosidase 0.0189 0.6643 1
Echinococcus granulosus thioredoxin glutathione reductase 0.0055 0.1552 0.2331
Trypanosoma brucei CAAX amino terminal protease, putative 0.0087 0.2771 1
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0035 0.0784 0.1277

Activities

No activities found for this compound.

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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