Detailed information for compound 1563541

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 585.897 | Formula: C28H29Cl3F2N2O3
  • H donors: 1 H acceptors: 2 LogP: 6.74 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(CN1CCN(CC1)c1ccc(c(c1)Cl)Cl)COc1ccc(cc1C(=O)CCc1ccc(cc1)F)F.Cl
  • InChi: 1S/C28H28Cl2F2N2O3.ClH/c29-25-8-7-22(16-26(25)30)34-13-11-33(12-14-34)17-23(35)18-37-28-10-6-21(32)15-24(28)27(36)9-3-19-1-4-20(31)5-2-19;/h1-2,4-8,10,15-16,23,35H,3,9,11-14,17-18H2;1H
  • InChiKey: IJMKRRUUYXPULW-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
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0041 0.0183 0.0654
Mycobacterium ulcerans cytochrome P450 136A2 Cyp136A2 0.0368 0.2796 0.2661
Mycobacterium ulcerans cytochrome p450 150 cyp150 0.0368 0.2796 0.2661
Mycobacterium ulcerans cytochrome P450 142A3 Cyp142A3 0.0368 0.2796 0.2661
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0368 0.2796 1
Brugia malayi beta-lactamase 0.0041 0.0183 0.0183
Schistosoma mansoni intermediate filament proteins 0.0031 0.0101 0.0362
Leishmania major cytochrome p450-like protein 0.0368 0.2796 0.2661
Echinococcus multilocularis musashi 0.0031 0.0101 0.0362
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0368 0.2796 1
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0368 0.2796 0.2661
Echinococcus granulosus beta LACTamase domain containing family member 0.0041 0.0183 0.0654
Schistosoma mansoni lamin 0.0031 0.0101 0.0362
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0368 0.2796 1
Brugia malayi latrophilin 2 splice variant baaae 0.0039 0.0165 0.0165
Schistosoma mansoni cytochrome P450 0.0368 0.2796 1
Mycobacterium ulcerans cytochrome P450 125A7 Cyp125A7 0.0368 0.2796 0.2661
Leishmania major cytochrome p450-like protein 0.0368 0.2796 0.2661
Loa Loa (eye worm) hypothetical protein 0.0041 0.0183 0.0183
Schistosoma mansoni lamin 0.0031 0.0101 0.0362
Plasmodium vivax hypothetical protein, conserved 0.0041 0.0183 0.5
Schistosoma mansoni hypothetical protein 0.0036 0.0144 0.0516
Echinococcus granulosus lamin dm0 0.0031 0.0101 0.0362
Mycobacterium ulcerans cytochrome P450 143A3 Cyp143A3 0.0368 0.2796 0.2661
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0368 0.2796 1
Echinococcus multilocularis beta LACTamase domain containing family member 0.0041 0.0183 0.0654
Echinococcus granulosus lamin 0.0031 0.0101 0.0362
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0368 0.2796 1
Trypanosoma brucei Lanosterol 14-alpha demethylase 0.0368 0.2796 0.2661
Loa Loa (eye worm) hypothetical protein 0.0041 0.0183 0.0183
Trypanosoma cruzi cytochrome P450, putative 0.1271 1 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.026 0.1936 0.671
Mycobacterium leprae putative cytochrome p450 0.0368 0.2796 1
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0368 0.2796 1
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0368 0.2796 1
Loa Loa (eye worm) hypothetical protein 0.0903 0.7062 0.7062
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0368 0.2796 1
Toxoplasma gondii cytochrome p450 superfamily protein 0.0368 0.2796 1
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0368 0.2796 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0031 0.0101 0.0101
Brugia malayi cytochrome P450 0.0368 0.2796 0.2796
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0368 0.2796 1
Trichomonas vaginalis esterase, putative 0.0041 0.0183 0.5
Mycobacterium ulcerans cytochrome P450 187A4 Cyp187A4 0.0368 0.2796 0.2661
Mycobacterium ulcerans cytochrome P450 126A3 Cyp126A3 0.0368 0.2796 0.2661
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0041 0.0183 0.0654
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0368 0.2796 1
Brugia malayi hypothetical protein 0.0036 0.0144 0.0144
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0368 0.2796 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0056 0.0308 0.0308
Mycobacterium ulcerans cytochrome P450 123A3 Cyp123A3 0.0368 0.2796 0.2661
Trichomonas vaginalis penicillin-binding protein, putative 0.0041 0.0183 0.5
Loa Loa (eye worm) intermediate filament protein 0.0031 0.0101 0.0101
Echinococcus granulosus cytochrome P450 2K1 0.0368 0.2796 1
Echinococcus granulosus intermediate filament protein 0.0031 0.0101 0.0362
Onchocerca volvulus 0.0041 0.0183 1
Mycobacterium ulcerans cytochrome P450 51B1 Cyp51B1 0.0368 0.2796 0.2661
Loa Loa (eye worm) hypothetical protein 0.0056 0.0308 0.0308
Entamoeba histolytica hypothetical protein 0.0036 0.0144 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.1271 1 1
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0368 0.2796 1
Brugia malayi beta-lactamase family protein 0.0041 0.0183 0.0183
Mycobacterium ulcerans cytochrome P450 188A3 Cyp188A3 0.0368 0.2796 0.2661
Trypanosoma cruzi cytochrome P450, putative 0.1271 1 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0056 0.0308 0.0308
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0041 0.0183 0.0183
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0368 0.2796 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.0183 0.0183
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0036 0.0144 0.0516
Mycobacterium ulcerans cytochrome P450 144A4 Cyp144A4 0.0368 0.2796 0.2661
Loa Loa (eye worm) hypothetical protein 0.0039 0.0165 0.0165
Loa Loa (eye worm) cytochrome P450 0.0368 0.2796 0.2796
Echinococcus multilocularis 0.0368 0.2796 1
Leishmania major lanosterol 14-alpha-demethylase, putative 0.0368 0.2796 0.2661
Mycobacterium ulcerans cytochrome P450 140A5 Cyp140A5 0.0368 0.2796 0.2661
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.1271 1 1
Trichomonas vaginalis D-aminoacylase, putative 0.0041 0.0183 0.5
Loa Loa (eye worm) hypothetical protein 0.0041 0.0183 0.0183
Mycobacterium ulcerans cytochrome P450 150A6 Cyp150A6 0.0368 0.2796 0.2661
Mycobacterium leprae Conserved hypothetical protein 0.0368 0.2796 1
Echinococcus multilocularis lamin dm0 0.0031 0.0101 0.0362
Loa Loa (eye worm) cytochrome P450 family protein 0.1271 1 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0056 0.0308 0.0308
Mycobacterium ulcerans cytochrome P450 143A4 Cyp143A4 0.0368 0.2796 0.2661
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0036 0.0144 0.0516
Trichomonas vaginalis penicillin-binding protein, putative 0.0041 0.0183 0.5
Mycobacterium ulcerans cytochrome P450 108B4 Cyp108B4 0.0368 0.2796 0.2661
Loa Loa (eye worm) hypothetical protein 0.0031 0.0101 0.0101
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0368 0.2796 1
Mycobacterium ulcerans cytochrome P450 189A7 Cyp189A7 0.0368 0.2796 0.2661
Mycobacterium ulcerans cytochrome P450 105Q4 Cyp105Q4 0.0368 0.2796 0.2661
Entamoeba histolytica hypothetical protein 0.0036 0.0144 0.5
Mycobacterium ulcerans cytochrome P450 187A5 Cyp187A5 0.0368 0.2796 0.2661
Schistosoma mansoni hypothetical protein 0.0368 0.2796 1
Onchocerca volvulus 0.0041 0.0183 1
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0368 0.2796 0.2661
Onchocerca volvulus 0.0041 0.0183 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0368 0.2796 0.2796
Brugia malayi Cytochrome P450 family protein 0.0368 0.2796 0.2796
Schistosoma mansoni hypothetical protein 0.0039 0.0165 0.0592
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0041 0.0183 0.0183
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0368 0.2796 1
Entamoeba histolytica hypothetical protein 0.0036 0.0144 0.5
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0368 0.2796 1
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0368 0.2796 1
Echinococcus multilocularis lamin 0.0031 0.0101 0.0362
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0368 0.2796 1
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0368 0.2796 1
Loa Loa (eye worm) beta-lactamase 0.0041 0.0183 0.0183
Schistosoma mansoni transcription factor LCR-F1 0.0036 0.0144 0.0516
Mycobacterium ulcerans cytochrome P450 124A1, Cyp124A1 0.0368 0.2796 0.2661
Trypanosoma brucei cytochrome P450, putative 0.1271 1 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.0183 0.0183
Brugia malayi beta-lactamase family protein 0.0041 0.0183 0.0183
Mycobacterium ulcerans cytochrome P450 191A3 Cyp191A3 0.0368 0.2796 0.2661
Entamoeba histolytica hypothetical protein 0.0036 0.0144 0.5
Brugia malayi Cytochrome P450 family protein 0.0368 0.2796 0.2796
Trichomonas vaginalis D-aminoacylase, putative 0.0041 0.0183 0.5
Brugia malayi Intermediate filament tail domain containing protein 0.0031 0.0101 0.0101
Loa Loa (eye worm) CYP4Cod1 0.1271 1 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.0183 0.0183
Trypanosoma cruzi cytochrome p450-like protein, putative 0.0368 0.2796 0.2661
Loa Loa (eye worm) hypothetical protein 0.003 0.0097 0.0097
Brugia malayi Cytochrome P450 family protein 0.1271 1 1
Brugia malayi intermediate filament protein 0.0031 0.0101 0.0101
Leishmania major cytochrome p450-like protein 0.1271 1 1
Trichomonas vaginalis D-aminoacylase, putative 0.0041 0.0183 0.5

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.
 
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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