Detailed information for compound 1064284

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 365.426 | Formula: C21H23N3O3
  • H donors: 0 H acceptors: 3 LogP: 1.88 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1CCN(CC1)C(=O)C1Oc2c(C1)c(ccn2)c1cccc(c1)C(=O)C
  • InChi: 1S/C21H23N3O3/c1-14(25)15-4-3-5-16(12-15)17-6-7-22-20-18(17)13-19(27-20)21(26)24-10-8-23(2)9-11-24/h3-7,12,19H,8-11,13H2,1-2H3
  • InChiKey: RHMOAHPNMQGIPN-UHFFFAOYSA-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 SMAD family member 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni jumonji domain containing protein 0.0162 0.135 1
Onchocerca volvulus 0.0031 0.0066 0.0066
Loa Loa (eye worm) PHD-finger family protein 0.0062 0.0372 0.1761
Loa Loa (eye worm) jmjC domain-containing protein 0.0129 0.1022 0.4842
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0288 0.2582 1
Loa Loa (eye worm) hypothetical protein 0.0107 0.0808 0.3828
Schistosoma mansoni hypothetical protein 0.0062 0.0372 0.2754
Treponema pallidum diphosphate--fructose-6-phosphate 1-phosphotransferase 0.0114 0.0878 0.3236
Onchocerca volvulus 0.0031 0.0066 0.0066
Brugia malayi Bromodomain containing protein 0.0062 0.0372 0.0516
Echinococcus granulosus peregrin 0.0062 0.0372 0.2111
Trichomonas vaginalis phosphofructokinase, putative 0.0114 0.0878 0.3401
Giardia lamblia Telomerase catalytic subunit 0.0286 0.2558 0.9903
Loa Loa (eye worm) heterochromatin protein 1 0.0149 0.122 0.5782
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0034 0.0098 0.0558
Onchocerca volvulus Heterochromatin protein 1 homolog 0.009 0.0641 0.0641
Trichomonas vaginalis phosphofructokinase, putative 0.0114 0.0878 0.3401
Brugia malayi Heterochromatin protein 1 0.0149 0.122 0.1694
Brugia malayi MH2 domain containing protein 0.0144 0.1173 0.1628
Toxoplasma gondii phosphofructokinase PFKII 0.0031 0.0063 0.0246
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0288 0.2582 1
Loa Loa (eye worm) hypothetical protein 0.0062 0.0372 0.1761
Loa Loa (eye worm) hypothetical protein 0.0034 0.0098 0.0465
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0288 0.2582 1
Plasmodium vivax 6-phosphofructokinase, putative 0.0031 0.0063 0.0246
Schistosoma mansoni lamin 0.0031 0.0066 0.0486
Loa Loa (eye worm) 6-phosphofructokinase 0.0114 0.0878 0.4161
Echinococcus multilocularis Chromobox protein 3 0.0024 0.000000014113 0.000000080158
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0288 0.2582 1
Schistosoma mansoni lamin 0.0031 0.0066 0.0486
Toxoplasma gondii PHD-finger domain-containing protein 0.0062 0.0372 0.1453
Onchocerca volvulus 0.0059 0.0337 0.0337
Mycobacterium tuberculosis Probable 6-phosphofructokinase PfkA (phosphohexokinase) (phosphofructokinase) 0.0114 0.0878 0.6702
Plasmodium falciparum ATP-dependent 6-phosphofructokinase 0.0031 0.0063 0.0246
Trichomonas vaginalis set domain proteins, putative 0.0273 0.2435 0.9428
Echinococcus multilocularis muscleblind protein 0.0157 0.1296 0.7362
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0034 0.0098 0.0727
Echinococcus granulosus 6 phosphofructokinase 0.0114 0.0878 0.4988
Echinococcus granulosus lamin dm0 0.0031 0.0066 0.0373
Schistosoma mansoni intermediate filament proteins 0.0031 0.0066 0.0486
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0288 0.2582 1
Echinococcus multilocularis muscleblind protein 1 0.0157 0.1296 0.7362
Echinococcus granulosus chromobox protein 1 0.0149 0.122 0.693
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0288 0.2582 1
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0033 0.0086 0.0487
Entamoeba histolytica pyrophosphate-dependent phosphofructokinase 0.0031 0.0063 0.0244
Trichomonas vaginalis conserved hypothetical protein 0.0084 0.0579 0.2242
Trichomonas vaginalis conserved hypothetical protein 0.0084 0.0579 0.2242
Trichomonas vaginalis chromobox protein, putative 0.0149 0.122 0.4725
Leishmania major ATP-dependent phosphofructokinase 0.0114 0.0878 0.2401
Loa Loa (eye worm) hypothetical protein 0.0031 0.0066 0.0311
Onchocerca volvulus 0.0065 0.0402 0.0402
Echinococcus multilocularis 6 phosphofructokinase 0.0114 0.0878 0.4988
Plasmodium vivax hypothetical protein, conserved 0.0062 0.0372 0.1453
Schistosoma mansoni jumonji/arid domain-containing protein 0.0075 0.05 0.3706
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0288 0.2582 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0231 0.1713
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.024 0.211 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.006 0.0347 0.1973
Brugia malayi hypothetical protein 0.0149 0.122 0.1693
Chlamydia trachomatis fructose-6-phosphate phosphotransferase 0.0031 0.0063 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.1173 0.5558
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.0347 0.2573
Trichomonas vaginalis phosphofructokinase, putative 0.0031 0.0063 0.0244
Onchocerca volvulus 0.0273 0.2435 0.2435
Plasmodium vivax telomerase reverse transcriptase, putative 0.0286 0.2558 1
Entamoeba histolytica phosphofructokinase, putative 0.0114 0.0878 0.3401
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.0231 0.1314
Echinococcus granulosus lamin 0.0031 0.0066 0.0373
Loa Loa (eye worm) 6-phosphofructokinase 0.0114 0.0878 0.4161
Echinococcus multilocularis PHD finger protein rhinoceros 0.0062 0.0372 0.2111
Brugia malayi SET domain containing protein 0.0026 0.0012 0.0017
Echinococcus granulosus Chromobox protein 3 0.0024 0.000000014113 0.000000080158
Plasmodium vivax SET domain protein, putative 0.0034 0.0098 0.0384
Onchocerca volvulus Alhambra homolog 0.0062 0.0372 0.0372
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0034 0.0098 0.0727
Giardia lamblia Fructose-bisphosphate aldolase 0.0288 0.2582 1
Trichomonas vaginalis chromobox protein, putative 0.009 0.0641 0.2483
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.0347 0.2573
Trichomonas vaginalis phosphofructokinase, putative 0.0114 0.0878 0.3401
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0034 0.0098 0.0727
Echinococcus multilocularis musashi 0.0031 0.0066 0.0373
Onchocerca volvulus 0.0024 0.000000014113 0.000000014113
Loa Loa (eye worm) intermediate filament protein 0.0031 0.0066 0.0311
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.1173 0.5558
Trichomonas vaginalis conserved hypothetical protein 0.0059 0.034 0.1318
Loa Loa (eye worm) hypothetical protein 0.0031 0.006 0.0285
Toxoplasma gondii phosphofructokinase domain-containing protein 0.0031 0.0063 0.0246
Brugia malayi jmjC domain containing protein 0.0075 0.05 0.0694
Treponema pallidum fructose-bisphosphate aldolase 0.0288 0.2582 1
Echinococcus multilocularis jumonji domain containing protein 0.0087 0.0611 0.3469
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.0286 0.2558 1
Echinococcus granulosus jumonji domain containing protein 0.0087 0.0611 0.3469
Entamoeba histolytica phosphofructokinase, putative 0.0114 0.0878 0.3401
Giardia lamblia PHD finger protein 15 0.0062 0.0372 0.1225
Brugia malayi chromobox protein homolog 3 0.0084 0.0579 0.0804
Toxoplasma gondii 6-phosphofructokinase 0.0031 0.0063 0.0246
Brugia malayi jmjC domain containing protein 0.0204 0.1761 0.2444
Brugia malayi intermediate filament protein 0.0031 0.0066 0.0091
Schistosoma mansoni chromobox protein 0.0149 0.122 0.904
Trichomonas vaginalis phosphofructokinase, putative 0.0031 0.0063 0.0244
Schistosoma mansoni jumonji/arid domain-containing protein 0.0075 0.05 0.3706
Echinococcus multilocularis chromobox protein 1 0.0149 0.122 0.693
Entamoeba histolytica phosphofructokinase, putative 0.0114 0.0878 0.3401
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0231 0.1713
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0084 0.0579 0.0579
Plasmodium falciparum ATP-dependent 6-phosphofructokinase 0.0031 0.0063 0.0246
Echinococcus granulosus intermediate filament protein 0.0031 0.0066 0.0373
Echinococcus multilocularis lamin 0.0031 0.0066 0.0373
Trypanosoma brucei telomerase reverse transcriptase 0.0286 0.2558 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.0231 0.1314
Brugia malayi Pre-SET motif family protein 0.0034 0.0098 0.0136
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0288 0.2582 1
Echinococcus granulosus histone lysine methyltransferase setb 0.0034 0.0098 0.0558
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0288 0.2582 1
Loa Loa (eye worm) hypothetical protein 0.0065 0.0402 0.1907
Echinococcus multilocularis chromobox protein 1 0.0149 0.122 0.693
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0204 0.1761 1
Trichomonas vaginalis 6-phosphofructokinase, putative 0.0031 0.0063 0.0244
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0034 0.0098 0.0384
Schistosoma mansoni chromobox protein 0.0149 0.122 0.904
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.006 0.0347 0.1973
Leishmania major telomerase reverse transcriptase, putative 0.0286 0.2558 1
Echinococcus granulosus PHD finger protein rhinoceros 0.0062 0.0372 0.2111
Trichomonas vaginalis phosphofructokinase, putative 0.0031 0.0063 0.0244
Chlamydia trachomatis fructose-6-phosphate phosphotransferase 0.0031 0.0063 0.5
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.0286 0.2558 1
Brugia malayi Intermediate filament tail domain containing protein 0.0031 0.0066 0.0091
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0048 0.0231 0.0321
Brugia malayi 6-phosphofructokinase 0.0114 0.0878 0.1219
Brugia malayi Telomerase reverse transcriptase 0.076 0.7203 1
Echinococcus multilocularis lamin dm0 0.0031 0.0066 0.0373
Loa Loa (eye worm) hypothetical protein 0.0084 0.0579 0.2744
Brugia malayi Pre-SET motif family protein 0.024 0.211 0.293
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0288 0.2582 1
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0141 0.1139 1
Loa Loa (eye worm) hypothetical protein 0.0157 0.1296 0.6142
Toxoplasma gondii RNA-directed DNA polymerase 0.0286 0.2558 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0075 0.05 0.237
Loa Loa (eye worm) hypothetical protein 0.0157 0.1296 0.6142
Loa Loa (eye worm) phosphofructokinase 0.0114 0.0878 0.4161
Plasmodium falciparum phd finger protein, putative 0.0062 0.0372 0.1453
Schistosoma mansoni 6-phosphofructokinase 0.0114 0.0878 0.6507
Plasmodium vivax 6-phosphofructokinase, putative 0.0031 0.0063 0.0246
Brugia malayi phosphofructokinase 0.0114 0.0878 0.1219
Toxoplasma gondii aldehyde dehydrogenase 0.006 0.0347 0.1358
Loa Loa (eye worm) hypothetical protein 0.0149 0.122 0.578
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0034 0.0098 0.0558
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0231 0.1713
Trichomonas vaginalis conserved hypothetical protein 0.0059 0.034 0.1318
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0141 0.1139 1
Plasmodium falciparum telomerase reverse transcriptase 0.0286 0.2558 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0031 0.0066 0.0311
Echinococcus granulosus lysine specific demethylase 5A 0.0075 0.05 0.2841
Trichomonas vaginalis phosphofructokinase, putative 0.0031 0.0063 0.0244
Trichomonas vaginalis phosphofructokinase, putative 0.0031 0.0063 0.0244
Brugia malayi 6-phosphofructokinase 0.0114 0.0878 0.1219
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.0231 0.1314
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0062 0.0372 0.2754
Schistosoma mansoni 6-phosphofructokinase 0.0114 0.0878 0.6507
Trichomonas vaginalis phosphofructokinase, putative 0.0031 0.0063 0.0244
Mycobacterium ulcerans 6-phosphofructokinase 0.0114 0.0878 0.6702
Onchocerca volvulus 0.0149 0.122 0.122
Echinococcus multilocularis peregrin 0.0062 0.0372 0.2111
Brugia malayi PHD-finger family protein 0.0062 0.0372 0.0516
Echinococcus granulosus chromobox protein 1 0.0149 0.122 0.693
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0141 0.1139 1
Trichomonas vaginalis chromobox protein, putative 0.0149 0.122 0.4725
Echinococcus multilocularis lysine specific demethylase 5A 0.0075 0.05 0.2841
Echinococcus granulosus muscleblind protein 0.0157 0.1296 0.7362
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.0231 0.1314
Trichomonas vaginalis phosphofructokinase, putative 0.0114 0.0878 0.3401
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0204 0.1761 1
Brugia malayi Muscleblind-like protein 0.0157 0.1296 0.1799
Toxoplasma gondii PHD-finger domain-containing protein 0.0062 0.0372 0.1453
Trichomonas vaginalis chromobox protein, putative 0.009 0.0641 0.2483
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0048 0.0231 0.1096
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0059 0.0337 0.2496

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.1623 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference

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

No literature references available for this target.

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