Detailed information for compound 22830

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 314.422 | Formula: C19H26N2O2
  • H donors: 2 H acceptors: 2 LogP: 3.74 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC(/N=C/1\C(=C(\C1=N/Cc1c(C)cc(cc1C)C)O)O)(C)C
  • InChi: 1S/C19H26N2O2/c1-7-19(5,6)21-16-15(17(22)18(16)23)20-10-14-12(3)8-11(2)9-13(14)4/h8-9,22-23H,7,10H2,1-6H3/b20-15-,21-16-
  • InChiKey: CBHWLFBAFDOTQK-DRXLFAFDSA-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
Echinococcus multilocularis ribonucleoside diphosphate reductase large 0.2212 0.4789 0.5603
Mycobacterium ulcerans transcriptional regulator NrdR 0.0169 0.0258 0.0184
Schistosoma mansoni ribonucleoside-diphosphate reductase alpha subunit 0.2212 0.4789 0.5603
Echinococcus granulosus subfamily M12B unassigned peptidase 0.009 0.0083 0.0092
Echinococcus multilocularis thymidylate synthase 0.3905 0.8544 1
Trichomonas vaginalis conserved hypothetical protein 0.1858 0.4004 0.9046
Echinococcus granulosus dihydrofolate reductase 0.1716 0.3691 0.4317
Mycobacterium tuberculosis Hypothetical protein 0.1858 0.4004 0.4621
Chlamydia trachomatis ribonucleoside-diphosphate reductase subunit alpha 0.2212 0.4789 1
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.4561 1 1
Brugia malayi Apoptosis regulator proteins, Bcl-2 family protein 0.0054 0.0004 0.0004
Echinococcus multilocularis integrin alpha ps 0.0067 0.0031 0.0032
Brugia malayi dihydrofolate reductase family protein 0.1716 0.3691 0.4319
Mycobacterium tuberculosis Ribonucleoside-diphosphate reductase (alpha chain) NrdE (ribonucleotide reductase small subunit) (R1F protein) 0.2043 0.4415 0.5108
Mycobacterium leprae conserved hypothetical protein 0.0169 0.0258 0.0184
Toxoplasma gondii ribonucleoside-diphosphate reductase small subunit 0.029 0.0528 0.0429
Mycobacterium tuberculosis Probable transcriptional regulatory protein NrdR 0.0169 0.0258 0.0183
Loa Loa (eye worm) integrin beta-2 0.0316 0.0586 0.0685
Trypanosoma brucei ribonucleoside-diphosphate reductase small chain 0.029 0.0528 0.043
Brugia malayi ribonucleoside-diphosphate reductase large chain, putative 0.2212 0.4789 0.5605
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.3905 0.8544 1
Loa Loa (eye worm) FolC protein 0.0099 0.0103 0.0121
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.1716 0.3691 0.4251
Loa Loa (eye worm) hypothetical protein 0.0054 0.0004 0.0004
Mycobacterium ulcerans phosphoribosylamine--glycine ligase 0.0151 0.0218 0.0137
Plasmodium falciparum ribonucleoside-diphosphate reductase large subunit, putative 0.2212 0.4789 0.4736
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.3905 0.8544 1
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.4561 1 1
Leishmania major ribonucleoside-diphosphate reductase small chain, putative 0.029 0.0528 0.0429
Trypanosoma brucei ribonucleoside-diphosphate reductase small chain 0.029 0.0528 0.043
Mycobacterium tuberculosis Ribonucleoside-diphosphate reductase (beta chain) NrdB (ribonucleotide reductase small chain) 0.029 0.0528 0.0503
Echinococcus granulosus ribonucleoside diphosphate reductase subunit 0.029 0.0528 0.0614
Brugia malayi Integrin alpha cytoplasmic region family protein 0.0112 0.0133 0.0155
Plasmodium falciparum dihydrofolate synthase/folylpolyglutamate synthase 0.0099 0.0103 0.0001
Leishmania major ribonucleoside-diphosphate reductase small chain, putative 0.029 0.0528 0.0429
Trypanosoma cruzi ribonucleoside-diphosphate reductase small chain, putative 0.029 0.0528 0.0429
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.1716 0.3691 0.425
Onchocerca volvulus 0.3905 0.8544 1
Mycobacterium leprae RIBONUCLEOSIDE-DIPHOSPHATE REDUCTASE (ALPHA CHAIN) NRDE (RIBONUCLEOTIDE REDUCTASE SMALL SUBUNIT) (R1F PROTEIN) 0.2043 0.4415 0.5109
Echinococcus granulosus integrin beta 2 0.0234 0.0404 0.0468
Echinococcus granulosus thymidylate synthase 0.3905 0.8544 1
Toxoplasma gondii ribonucleoside-diphosphate reductase large chain 0.2212 0.4789 0.4735
Mycobacterium ulcerans folylpolyglutamate synthase protein FolC 0.0099 0.0103 0.0002
Echinococcus multilocularis ribonucleoside diphosphate reductase subunit 0.029 0.0528 0.0614
Trypanosoma brucei ribonucleoside-diphosphate reductase large chain 0.2212 0.4789 0.4736
Plasmodium vivax ribonucleoside-diphosphate reductase large chain, putative 0.2212 0.4789 0.4736
Chlamydia trachomatis ribonucleoside-diphosphate reductase subunit beta 0.029 0.0528 0.0596
Trypanosoma cruzi ribonucleoside-diphosphate reductase large chain, putative 0.0627 0.1274 0.1183
Plasmodium falciparum ribonucleoside-diphosphate reductase small chain, putative 0.029 0.0528 0.043
Echinococcus multilocularis EGFP:Bcl2 fusion protein 0.0678 0.1387 0.162
Mycobacterium ulcerans thymidylate synthase 0.3905 0.8544 1
Schistosoma mansoni integrin alpha 0.0148 0.0213 0.0245
Loa Loa (eye worm) hypothetical protein 0.0117 0.0142 0.0167
Loa Loa (eye worm) ribonucleotide reductase M2 B 0.029 0.0528 0.0618
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.4561 1 1
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.3905 0.8544 1
Echinococcus granulosus folylpolyglutamate synthase mitochondrial 0.0099 0.0103 0.0117
Trypanosoma cruzi ribonucleoside-diphosphate reductase large chain, putative 0.2212 0.4789 0.4735
Echinococcus multilocularis integrin alpha 3 0.0114 0.0136 0.0155
Mycobacterium tuberculosis Ribonucleoside-diphosphate reductase (beta chain) NrdF1 (ribonucleotide reductase small subunit) (R2F protein) 0.029 0.0528 0.0503
Schistosoma mansoni subfamily M12B unassigned peptidase (M12 family) 0.009 0.0083 0.0092
Mycobacterium leprae PROBABLE FOLYLPOLYGLUTAMATE SYNTHASE PROTEIN FOLC (FOLYLPOLY-GAMMA-GLUTAMATE SYNTHETASE) (FPGS) 0.0099 0.0103 0.0002
Schistosoma mansoni intracisternal A-particle retropepsin (A02 family) 0.1238 0.263 0.3075
Schistosoma mansoni integrin beta subunit 0.0186 0.0297 0.0343
Trichomonas vaginalis ribonucleoside-diphosphate reductase alpha chain, putative 0.2043 0.4415 1
Schistosoma mansoni adam (A disintegrin and metalloprotease 0.0117 0.0144 0.0164
Treponema pallidum ribonucleotide-diphosphate reductase subunit alpha 0.2212 0.4789 1
Leishmania major ribonucleoside-diphosphate reductase large chain, putative 0.2212 0.4789 0.4735
Schistosoma mansoni folylpolyglutamate synthase 0.0099 0.0103 0.0117
Loa Loa (eye worm) integrin alpha pat-2 0.0229 0.0391 0.0458
Schistosoma mansoni dihydrofolate reductase 0.1716 0.3691 0.4317
Echinococcus multilocularis folylpolyglutamate synthase, mitochondrial 0.0099 0.0103 0.0117
Mycobacterium ulcerans ribonucleotide-diphosphate reductase subunit alpha 0.2043 0.4415 0.5109
Loa Loa (eye worm) hypothetical protein 0.009 0.0083 0.0097
Loa Loa (eye worm) apoptosis regulator protein 0.0054 0.0004 0.0004
Echinococcus multilocularis adam 0.0127 0.0166 0.019
Plasmodium vivax ribonucleoside-diphosphate reductase small chain, putative 0.029 0.0528 0.043
Echinococcus multilocularis subfamily M12B unassigned peptidase 0.009 0.0083 0.0092
Brugia malayi hypothetical protein 0.1858 0.4004 0.4686
Loa Loa (eye worm) reprolysin 0.009 0.0083 0.0097
Loa Loa (eye worm) hypothetical protein 0.0112 0.0133 0.0155
Schistosoma mansoni integrin alpha-ps 0.0067 0.0031 0.0032
Schistosoma mansoni family A2 unassigned peptidase (A02 family) 0.0225 0.0383 0.0444
Brugia malayi FolC bifunctional protein 0.0099 0.0103 0.0121
Mycobacterium tuberculosis Probable ribonucleoside-diphosphate reductase (large subunit) NrdZ (ribonucleotide reductase) 0.0735 0.1513 0.167
Echinococcus multilocularis dihydrofolate reductase 0.1716 0.3691 0.4317
Chlamydia trachomatis dihydrofolate reductase 0.1716 0.3691 0.7576
Treponema pallidum ribonucleotide-diphosphate reductase subunit beta 0.029 0.0528 0.0906
Brugia malayi Integrin beta pat-3 precursor 0.0316 0.0586 0.0685
Loa Loa (eye worm) ribonucleoside-diphosphate reductase large subunit 0.2212 0.4789 0.5605
Brugia malayi Integrin alpha pat-2 precursor 0.0148 0.0213 0.0249
Plasmodium vivax dihydrofolate synthase/folylpolyglutamate synthase, putative 0.0099 0.0103 0.0001
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.4561 1 1
Echinococcus granulosus integrin alpha ps 0.0067 0.0031 0.0032
Echinococcus granulosus ribonucleoside diphosphate reductase large 0.2212 0.4789 0.5603
Wolbachia endosymbiont of Brugia malayi ribonucleotide-diphosphate reductase subunit beta 0.029 0.0528 0.0739
Loa Loa (eye worm) dihydrofolate reductase 0.1716 0.3691 0.4319
Echinococcus granulosus folylpolyglutamate synthase, mitochondrial 0.0099 0.0103 0.0117
Echinococcus multilocularis folylpolyglutamate synthase, mitochondrial 0.0099 0.0103 0.0117
Echinococcus granulosus adam 0.0127 0.0166 0.019
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.1716 0.3691 0.4251
Trypanosoma brucei ribonucleoside-diphosphate reductase small chain, putative 0.029 0.0528 0.043
Trypanosoma cruzi ribonucleoside-diphosphate reductase small chain, putative 0.029 0.0528 0.0429
Mycobacterium leprae PROBABLE PHOSPHORIBOSYLAMINE--GLYCINE LIGASE PURD (GARS) (GLYCINAMIDE RIBONUCLEOTIDE SYNTHETASE) (PHOSPHORIBOSYLGLYCINAMIDE SYNT 0.0151 0.0218 0.0137
Echinococcus multilocularis integrin beta 2 0.0234 0.0404 0.0468
Trypanosoma brucei folylpolyglutamate synthase, putative 0.0099 0.0103 0.0001
Brugia malayi hypothetical protein 0.0117 0.0144 0.0168
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.1858 0.4004 0.3941
Brugia malayi Dihydrofolate reductase 0.1716 0.3691 0.4319
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.4561 1 1
Loa Loa (eye worm) thymidylate synthase 0.3905 0.8544 1
Loa Loa (eye worm) hypothetical protein 0.0082 0.0065 0.0077
Echinococcus granulosus EGFP:Bcl2 fusion protein 0.0678 0.1387 0.162
Echinococcus multilocularis integrin alpha ps 0.0067 0.0031 0.0032
Wolbachia endosymbiont of Brugia malayi ribonucleotide-diphosphate reductase subunit alpha 0.2043 0.4415 1
Schistosoma mansoni subfamily M12B unassigned peptidase (M12 family) 0.009 0.0083 0.0092
Brugia malayi thymidylate synthase 0.3905 0.8544 1
Echinococcus granulosus integrin alpha 3 0.0114 0.0136 0.0155
Schistosoma mansoni ribonucleoside-diphosphate reductase small chain 0.029 0.0528 0.0614
Trypanosoma brucei ribonucleoside-diphosphate reductase small chain 0.029 0.0528 0.043
Brugia malayi ribonucleotide reductase 2 0.029 0.0528 0.0618

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.31 uM In vitro inhibitory concentration that relaxed KCL induced contraction in rat detrusor strip by 50% ChEMBL. 10737753

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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