Detailed information for compound 755868

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 365.426 | Formula: C21H23N3O3
  • H donors: 2 H acceptors: 4 LogP: 2.86 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC(CNC(=O)CCc1nnc(o1)c1ccc(cc1)c1ccccc1)O
  • InChi: 1S/C21H23N3O3/c1-2-18(25)14-22-19(26)12-13-20-23-24-21(27-20)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h3-11,18,25H,2,12-14H2,1H3,(H,22,26)
  • InChiKey: RMBMXKCSJWIXRP-UHFFFAOYSA-N  


Substructure search Similarity search

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
Trypanosoma cruzi phosphomevalonate kinase protein, putative 0.0056 0.1145 0.1347
Echinococcus multilocularis thioredoxin glutathione reductase 0.0038 0.0733 0.0959
Echinococcus granulosus thioredoxin glutathione reductase 0.0038 0.0733 0.0959
Trichomonas vaginalis galactokinase, putative 0.0177 0.4023 0.6014
Trypanosoma cruzi fucose kinase, putative 0.0076 0.162 0.1979
Echinococcus granulosus diphosphomevalonate decarboxylase 0.0056 0.1145 0.1498
Trichomonas vaginalis galactokinase, putative 0.0056 0.1145 0.1564
Trichomonas vaginalis galactokinase, putative 0.0076 0.162 0.2298
Trichomonas vaginalis diphosphomevalonate decarboxylase, putative 0.0056 0.1145 0.1564
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0038 0.0721 0.0782
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0013 0.0134 0.0175
Trypanosoma cruzi galactokinase-like protein, putative 0.0273 0.632 0.8238
Mycobacterium tuberculosis Possible D-alpha-D-heptose-7-phosphate kinase HddA 0.0131 0.2943 0.3741
Trichomonas vaginalis CAMK family protein kinase 0.0285 0.6601 1
Echinococcus multilocularis galactokinase 0.0329 0.7643 1
Wolbachia endosymbiont of Brugia malayi 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase 0.0428 1 1
Echinococcus multilocularis N acetylgalactosamine kinase 0.0177 0.4023 0.5264
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0096 0.2102 0.2621
Trichomonas vaginalis CAMK family protein kinase 0.0285 0.6601 1
Leishmania major galactokinase-like protein 0.0329 0.7643 1
Toxoplasma gondii histone lysine methyltransferase SET1 0.0057 0.118 0.2689
Mycobacterium tuberculosis Probable dehydrogenase 0.0086 0.1873 0.2316
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0013 0.0134 0.0202
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0086 0.1873 0.2316
Trichomonas vaginalis CAMK family protein kinase 0.0285 0.6601 1
Loa Loa (eye worm) thioredoxin reductase 0.0038 0.0721 0.1033
Brugia malayi galactokinase family protein 0.0177 0.4023 0.607
Leishmania major fucose kinase, putative 0.0056 0.1145 0.1347
Leishmania major fucose kinase, putative 0.0056 0.1145 0.1347
Plasmodium vivax thioredoxin reductase, putative 0.0038 0.0721 0.0871
Mycobacterium ulcerans mevalonate kinase, Erg12 0.0131 0.2943 0.2848
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0044 0.0057
Schistosoma mansoni mevalonate kinase 0.0131 0.2943 0.4458
Echinococcus multilocularis diphosphomevalonate decarboxylase 0.0056 0.1145 0.1498
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0013 0.0134 0.0141
Giardia lamblia Kinase, PLK 0.0285 0.6601 1
Trypanosoma cruzi phosphomevalonate kinase protein, putative 0.0056 0.1145 0.1347
Trypanosoma brucei polo-like protein kinase 0.0285 0.6601 1
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0044 0.0057
Echinococcus granulosus galactokinase 0.0329 0.7643 1
Trichomonas vaginalis galactokinase, putative 0.0177 0.4023 0.6014
Trypanosoma brucei phosphomevalonate kinase protein, putative 0.0131 0.2943 0.4344
Plasmodium falciparum glutathione reductase 0.0038 0.0721 0.0871
Schistosoma mansoni cpg binding protein 0.0032 0.0579 0.0878
Trichomonas vaginalis mevalonate kinase, putative 0.0056 0.1145 0.1564
Trypanosoma cruzi galactokinase, putative 0.0273 0.632 0.8238
Trichomonas vaginalis CAMK family protein kinase 0.0285 0.6601 1
Trypanosoma brucei homoserine kinase 0.0131 0.2943 0.4344
Toxoplasma gondii GHMP kinase, N-terminal domain-containing protein 0.0177 0.4023 1
Echinococcus multilocularis cpg binding protein 0.0032 0.0579 0.0758
Mycobacterium tuberculosis Probable oxidoreductase 0.0096 0.2102 0.2621
Mycobacterium ulcerans homoserine kinase 0.0131 0.2943 0.2848
Plasmodium falciparum 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase, putative 0.0297 0.6879 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0096 0.2102 0.108
Onchocerca volvulus 0.0056 0.1145 0.1001
Echinococcus granulosus Mevalonate galactokinase 0.0131 0.2943 0.3851
Trichomonas vaginalis conserved hypothetical protein 0.0056 0.1145 0.1564
Plasmodium falciparum thioredoxin reductase 0.0038 0.0721 0.0871
Loa Loa (eye worm) hypothetical protein 0.0131 0.2943 0.4422
Schistosoma mansoni cpg binding protein 0.0032 0.0579 0.0878
Trichomonas vaginalis CAMK family protein kinase 0.0141 0.3178 0.4707
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0096 0.2102 0.2621
Trypanosoma brucei mevalonate-diphosphate decarboxylase 0.0056 0.1145 0.1564
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0086 0.1873 0.2316
Trypanosoma cruzi homoserine kinase 0.0131 0.2943 0.3741
Trichomonas vaginalis CAMK family protein kinase 0.0285 0.6601 1
Mycobacterium ulcerans hypothetical protein 0.0222 0.5096 0.503
Chlamydia trachomatis 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase 0.0352 0.8202 1
Trichomonas vaginalis CAMK family protein kinase 0.0285 0.6601 1
Echinococcus granulosus N acetylgalactosamine kinase 0.0177 0.4023 0.5264
Schistosoma mansoni kinase 0.0145 0.3267 0.495
Trypanosoma cruzi mevalonate-diphosphate decarboxylase, putative 0.0056 0.1145 0.1347
Trypanosoma cruzi fucose kinase, putative 0.0076 0.162 0.1979
Brugia malayi glutathione reductase 0.0038 0.0721 0.1037
Loa Loa (eye worm) galactokinase 0.0177 0.4023 0.6068
Echinococcus granulosus cpg binding protein 0.0032 0.0579 0.0758
Mycobacterium ulcerans galactokinase 0.0329 0.7643 0.7611
Mycobacterium ulcerans phosphomevalonate kinase 0.0131 0.2943 0.2848
Onchocerca volvulus Serine\/threonine kinase homolog 0.0285 0.6601 1
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0013 0.0134 0.0175
Leishmania major homoserine kinase, putative 0.0131 0.2943 0.3741
Loa Loa (eye worm) hypothetical protein 0.0056 0.1145 0.168
Brugia malayi mevalonate kinase family protein 0.0131 0.2943 0.4424
Schistosoma mansoni galactokinase 0.0177 0.4023 0.6094
Echinococcus multilocularis Mevalonate galactokinase 0.0131 0.2943 0.3851
Trypanosoma cruzi polo-like protein kinase, putative 0.0285 0.6601 0.8613
Giardia lamblia Mevalonate kinase 0.0131 0.2943 0.4344
Brugia malayi diphosphomevalonate decarboxylase family protein 0.0056 0.1145 0.1683
Trypanosoma cruzi galactokinase, putative 0.0329 0.7643 1
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0086 0.1873 0.0822
Schistosoma mansoni diphosphomevalonate decarboxylase 0.0056 0.1145 0.1735
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0285 0.6601 1
Trypanosoma brucei trypanothione reductase 0.0038 0.0721 0.0908
Entamoeba histolytica galactokinase, putative 0.0329 0.7643 1
Trypanosoma cruzi mevalonate kinase, putative 0.0131 0.2943 0.3741
Trypanosoma cruzi homoserine kinase 0.0131 0.2943 0.3741
Plasmodium vivax 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase, putative 0.0297 0.6879 1
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0285 0.6601 0.8637
Leishmania major mevalonate-diphosphate decarboxylase, putative 0.0056 0.1145 0.1347
Brugia malayi alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase 0.001 0.0051 0.0015
Brugia malayi CXXC zinc finger family protein 0.003 0.0539 0.0759
Trypanosoma cruzi polo-like protein kinase, putative 0.0285 0.6601 0.8613
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0086 0.1873 0.2316
Toxoplasma gondii GHMP kinase, putative 0.0131 0.2943 0.7224
Giardia lamblia Diphosphomevalonate decarboxylase 0.0056 0.1145 0.1564
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0086 0.1873 0.2316
Trichomonas vaginalis galactokinase, putative 0.0177 0.4023 0.6014
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0285 0.6601 0.8613
Schistosoma mansoni hypothetical protein 0.0169 0.3849 0.5831
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0064 0.1342 0.2033
Trichomonas vaginalis galactokinase, putative 0.0177 0.4023 0.6014
Mycobacterium tuberculosis Probable homoserine kinase ThrB 0.0056 0.1145 0.1347
Brugia malayi Thioredoxin reductase 0.0038 0.0721 0.1037
Toxoplasma gondii thioredoxin reductase 0.0038 0.0721 0.151
Mycobacterium ulcerans 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase 0.0428 1 1
Brugia malayi serine/threonine-protein kinase plk-2 0.0285 0.6601 1
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0285 0.6601 0.8637
Mycobacterium tuberculosis Probable galactokinase GalK (galactose kinase) 0.0329 0.7643 1
Trichomonas vaginalis CAMK family protein kinase 0.0285 0.6601 1
Plasmodium vivax glutathione reductase, putative 0.0038 0.0721 0.0871
Schistosoma mansoni hypothetical protein 0.0169 0.3849 0.5831
Leishmania major trypanothione reductase 0.0038 0.0721 0.0782
Leishmania major phosphomevalonate kinase protein, putative 0.0131 0.2943 0.3741
Loa Loa (eye worm) glutathione reductase 0.0038 0.0721 0.1033
Loa Loa (eye worm) CXXC zinc finger family protein 0.003 0.0539 0.0755
Mycobacterium ulcerans diphosphomevalonate decarboxylase 0.0056 0.1145 0.1025
Trypanosoma brucei mevalonate kinase, putative 0.0131 0.2943 0.4344
Echinococcus granulosus geminin 0.0169 0.3849 0.5036
Treponema pallidum galactokinase 0.0273 0.632 0.627
Mycobacterium tuberculosis Probable 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase IspE (CMK) (4-(cytidine-5'-diphospho)-2-C-methyl-D-erythritol kinase) 0.0297 0.6879 0.8982
Trypanosoma cruzi mevalonate-diphosphate decarboxylase, putative 0.0056 0.1145 0.1347
Schistosoma mansoni cpg binding protein 0.003 0.0539 0.0816
Echinococcus multilocularis geminin 0.0169 0.3849 0.5036
Leishmania major mevalonate kinase, putative 0.0131 0.2943 0.3741
Mycobacterium tuberculosis Probable reductase 0.0086 0.1873 0.2316
Trypanosoma cruzi trypanothione reductase, putative 0.0038 0.0721 0.0782
Treponema pallidum hypothetical protein 0.0428 1 1
Trichomonas vaginalis CAMK family protein kinase 0.0141 0.3178 0.4707
Trypanosoma cruzi galactokinase, putative 0.0329 0.7643 1
Trypanosoma brucei mevalonate diphosphate decarboxylase 0.0056 0.1145 0.1564
Trypanosoma brucei galactokinase-like protein, putative 0.0208 0.4765 0.7161
Schistosoma mansoni serine/threonine protein kinase 0.0285 0.6601 1
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein 0.001 0.0051 0.0015

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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