Detailed information for compound 1578530

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 534.572 | Formula: C30H29F3N4O2
  • H donors: 2 H acceptors: 3 LogP: 3.56 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C([C@H]1CNCC[C@]1(O)c1ccc(c(c1)F)F)N(C1CC1)Cc1cn(c2c1c(F)ccc2)Cc1ccncc1
  • InChi: 1S/C30H29F3N4O2/c31-24-7-4-21(14-26(24)33)30(39)10-13-35-15-23(30)29(38)37(22-5-6-22)18-20-17-36(16-19-8-11-34-12-9-19)27-3-1-2-25(32)28(20)27/h1-4,7-9,11-12,14,17,22-23,35,39H,5-6,10,13,15-16,18H2/t23-,30+/m1/s1
  • InChiKey: WHFCAFURBKBBKC-DJUQAAIZSA-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 renin Starlite/ChEMBL References
Homo sapiens potassium voltage-gated channel, subfamily H (eag-related), member 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium knowlesi aspartyl protease, putative Get druggable targets OG5_126885 All targets in OG5_126885
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog Get druggable targets OG5_128858 All targets in OG5_128858
Cryptosporidium parvum membrane bound aspartyl proteinase with a signal peptide plus transmembrane domain Get druggable targets OG5_126885 All targets in OG5_126885
Neospora caninum Renin, related Get druggable targets OG5_126885 All targets in OG5_126885
Cryptosporidium hominis aspartyl protease precursor Get druggable targets OG5_126885 All targets in OG5_126885
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Candida albicans vacuolar aspartic proteinase precursor similar to S. cerevisiae PEP4 (YPL154C) Get druggable targets OG5_126885 All targets in OG5_126885
Babesia bovis eukaryotic aspartyl protease family protein Get druggable targets OG5_126885 All targets in OG5_126885
Schistosoma japonicum Cathepsin D precursor, putative Get druggable targets OG5_126885 All targets in OG5_126885
Loa Loa (eye worm) aspartic protease BmAsp-2 Get druggable targets OG5_126885 All targets in OG5_126885
Echinococcus multilocularis potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma mansoni cathepsin D (A01 family) Get druggable targets OG5_126885 All targets in OG5_126885
Loa Loa (eye worm) voltage and ligand gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126885 All targets in OG5_126885
Candida albicans vacuolar aspartic proteinase precursor similar to S. cerevisiae PEP4 (YPL154C) Get druggable targets OG5_126885 All targets in OG5_126885
Schistosoma japonicum ko:K01379 cathepsin D [EC3.4.23.5], putative Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium falciparum plasmepsin IV Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium yoelii hypothetical protein Get druggable targets OG5_126885 All targets in OG5_126885
Theileria parva pepsinogen, putative Get druggable targets OG5_126885 All targets in OG5_126885
Schistosoma japonicum Potassium voltage-gated channel subfamily H member 2, putative Get druggable targets OG5_128858 All targets in OG5_128858
Plasmodium knowlesi plasmepsin IV, putative Get druggable targets OG5_126885 All targets in OG5_126885
Schistosoma mansoni cathepsin D (A01 family) Get druggable targets OG5_126885 All targets in OG5_126885
Toxoplasma gondii aspartyl protease ASP1 Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium vivax plasmepsin IV, putative Get druggable targets OG5_126885 All targets in OG5_126885
Echinococcus granulosus cathepsin d lysosomal aspartyl protease Get druggable targets OG5_126885 All targets in OG5_126885
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Plasmodium falciparum plasmepsin I Get druggable targets OG5_126885 All targets in OG5_126885
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative Get druggable targets OG5_128858 All targets in OG5_128858
Plasmodium vivax aspartyl proteinase, putative Get druggable targets OG5_126885 All targets in OG5_126885
Neospora caninum Pepsinogen A1, related Get druggable targets OG5_126885 All targets in OG5_126885
Schistosoma japonicum ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative Get druggable targets OG5_128858 All targets in OG5_128858
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium berghei plasmepsin VI Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium berghei plasmepsin IV Get druggable targets OG5_126885 All targets in OG5_126885
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium falciparum plasmepsin II Get druggable targets OG5_126885 All targets in OG5_126885
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Plasmodium falciparum plasmepsin VI Get druggable targets OG5_126885 All targets in OG5_126885
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium yoelii plasmepsin Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium yoelii hypothetical protein Get druggable targets OG5_126885 All targets in OG5_126885
Echinococcus granulosus potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
Toxoplasma gondii aspartyl proteinase (eimepsin), putative Get druggable targets OG5_126885 All targets in OG5_126885
Theileria parva cathepsin E, putative Get druggable targets OG5_126885 All targets in OG5_126885
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum plasmepsin X renin 406 aa 352 aa 26.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis aldo-keto reductase, putative 0.0296 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0296 1 1
Toxoplasma gondii oxidoreductase, aldo/keto reductase family protein 0.0086 0.2573 0.2545
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0014 0.0037 0.0037
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.1262 0.1262
Loa Loa (eye worm) hypothetical protein 0.0059 0.1628 0.1628
Trichomonas vaginalis aldo-keto reductase, putative 0.0086 0.2573 0.1735
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0014 0.0037 0.0037
Trichomonas vaginalis aldo-keto reductase, putative 0.0296 1 1
Brugia malayi hypothetical protein 0.0014 0.0037 0.0037
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0296 1 1
Echinococcus granulosus aldo keto reductase family 1, member B4 0.0086 0.2573 0.2573
Toxoplasma gondii aspartyl protease ASP1 0.0059 0.1628 0.1597
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0296 1 1
Echinococcus granulosus cathepsin d lysosomal aspartyl protease 0.0059 0.1628 0.1628
Mycobacterium ulcerans oxidoreductase 0.0296 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0296 1 1
Plasmodium vivax aspartyl proteinase, putative 0.0059 0.1628 0.6272
Loa Loa (eye worm) oxidoreductase 0.0296 1 1
Schistosoma mansoni cathepsin D (A01 family) 0.0174 0.5687 0.5687
Trichomonas vaginalis aldo/keto reductase, putative 0.0296 1 1
Echinococcus multilocularis aldehyde reductase 0.021 0.6971 0.6971
Onchocerca volvulus 0.0296 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0296 1 1
Mycobacterium leprae Conserved hypothetical protein 0.021 0.6971 0.5922
Toxoplasma gondii aldo/keto reductase family oxidoreductase 0.0086 0.2573 0.2545
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0059 0.1628 0.1628
Trichomonas vaginalis aldo-keto reductase, putative 0.0086 0.2573 0.1735
Toxoplasma gondii aldose reductase, putative 0.0296 1 1
Leishmania major aldehyde reductase, putative,oxidoreductase, putative 0.0296 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0296 1 1
Plasmodium vivax plasmepsin IV, putative 0.0059 0.1628 0.6272
Loa Loa (eye worm) oxidoreductase 0.0296 1 1
Echinococcus granulosus aldo keto reductase 0.0296 1 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.091 0.091
Echinococcus granulosus aldehyde reductase 0.021 0.6971 0.6971
Trichomonas vaginalis aldo-keto reductase, putative 0.0296 1 1
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0045 0.1117 0.1117
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0296 1 1
Loa Loa (eye worm) oxidoreductase 0.0296 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0296 1 1
Leishmania major aldo-keto reductase-like protein 0.0296 1 1
Echinococcus multilocularis aldo keto reductase 0.0296 1 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0296 1 1
Giardia lamblia Aldose reductase 0.0296 1 0.5
Trypanosoma cruzi aldo-keto reductase 0.0296 1 1
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0045 0.1117 0.1117
Plasmodium falciparum aldehyde reductase, putative 0.0086 0.2573 1
Echinococcus multilocularis voltage gated potassium channel subunit 0.0086 0.2573 0.2573
Schistosoma mansoni pol-related 0.0296 1 1
Plasmodium vivax aldehyde reductase, putative 0.0086 0.2573 1
Leishmania major prostaglandin f synthase, putative 0.0296 1 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0296 1 1
Echinococcus multilocularis aldo keto reductase 0.0296 1 1
Onchocerca volvulus 0.0296 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0296 1 1
Brugia malayi aspartic protease BmAsp-2, identical 0.0014 0.0037 0.0037
Plasmodium vivax oxidoreductase, aldo/keto reductase domain containing protein 0.0086 0.2573 1
Plasmodium falciparum plasmepsin IV 0.0059 0.1628 0.6272
Loa Loa (eye worm) glutamate-cysteine ligase modifier subunit 0.0086 0.2573 0.2573
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0045 0.1117 0.1117
Trichomonas vaginalis aldo/keto reductase, putative 0.0296 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0296 1 1
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0014 0.0037 0.0037
Onchocerca volvulus 0.0296 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0296 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0296 1 1
Loa Loa (eye worm) oxidoreductase 0.0296 1 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0296 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0296 1 1
Loa Loa (eye worm) aspartic protease BmAsp-2 0.0059 0.1628 0.1628
Trichomonas vaginalis aldo-keto reductase, putative 0.0086 0.2573 0.1735
Plasmodium falciparum aldo-keto reductase, putative 0.0086 0.2573 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0296 1 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0296 1 1
Entamoeba histolytica aldose reductase, putative 0.0296 1 1
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0014 0.0037 0.0037
Trichomonas vaginalis aldo-keto reductase, putative 0.0296 1 1
Onchocerca volvulus 0.0296 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0086 0.2573 0.1735
Echinococcus granulosus aldo keto reductase 0.0296 1 1
Trichomonas vaginalis alcohol dehydrogenase, putative 0.0086 0.2573 0.1735
Loa Loa (eye worm) aspartyl protease 6 0.0014 0.0037 0.0037
Trypanosoma brucei aldo-keto reductase, putative 0.0296 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0296 1 1
Plasmodium falciparum plasmepsin I 0.0059 0.1628 0.6272
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) 0.0059 0.1628 0.1628
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0296 1 1
Schistosoma mansoni potassium channel beta 0.0086 0.2573 0.2573
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0296 1 1
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0014 0.0037 0.0037
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0296 1 1
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0014 0.0037 0.0037
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0014 0.0037 0.0037
Toxoplasma gondii aspartyl proteinase (eimepsin), putative 0.0059 0.1628 0.1597
Echinococcus granulosus voltage gated potassium channel subunit 0.0086 0.2573 0.2573
Echinococcus granulosus aldo keto reductase 0.0296 1 1
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0014 0.0037 0.0037
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0296 1 1
Plasmodium falciparum plasmepsin VI 0.0059 0.1628 0.6272
Trichomonas vaginalis aldo-keto reductase, putative 0.0296 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0296 1 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0296 1 1
Echinococcus granulosus hypothetical protein 0.0296 1 1
Schistosoma mansoni memapsin-2 (A01 family) 0.0014 0.0037 0.0037
Loa Loa (eye worm) aspartic protease BmAsp-1 0.0014 0.0037 0.0037
Brugia malayi hypothetical protein 0.0014 0.0037 0.0037
Trichomonas vaginalis aldo-keto reductase, putative 0.0296 1 1
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0045 0.1117 0.1117
Loa Loa (eye worm) oxidoreductase 0.0296 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0296 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0296 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0296 1 1
Plasmodium falciparum plasmepsin II 0.0059 0.1628 0.6272
Toxoplasma gondii aldo-keto reductase 0.0086 0.2573 0.2545
Loa Loa (eye worm) hypothetical protein 0.0014 0.0037 0.0037
Loa Loa (eye worm) hypothetical protein 0.0014 0.0037 0.0037
Onchocerca volvulus 0.0296 1 1
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.1262 0.1262
Schistosoma mansoni aldo-keto reductase 0.0296 1 1
Trypanosoma brucei prostaglandin f synthase 0.0296 1 1
Loa Loa (eye worm) hypothetical protein 0.0296 1 1
Onchocerca volvulus 0.0086 0.2573 0.2545
Echinococcus multilocularis aldo keto reductase 0.0296 1 1
Schistosoma mansoni cathepsin D (A01 family) 0.0174 0.5687 0.5687
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0296 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0296 1 1
Brugia malayi glutamate-cysteine ligase modifier subunit 0.0086 0.2573 0.2573
Echinococcus multilocularis aldo keto reductase 0.0296 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0296 1 1
Brugia malayi Eukaryotic aspartyl protease family protein 0.0014 0.0037 0.0037
Brugia malayi Pepsin A precursor 0.0014 0.0037 0.0037
Leishmania major prostaglandin f2-alpha synthase/D-arabinose dehydrogenase 0.0296 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0296 1 1
Trypanosoma cruzi aldo/keto reductase, putative 0.0296 1 1
Brugia malayi NADH-dependent xylose reductase 0.0086 0.2573 0.2573
Entamoeba histolytica aldose reductase, putative 0.0296 1 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0296 1 1
Mycobacterium leprae PROBABLE OXIDOREDUCTASE 0.0296 1 1
Entamoeba histolytica aldose reductase, putative 0.0296 1 1
Onchocerca volvulus 0.0296 1 1
Brugia malayi aspartic protease BmAsp-1, identical 0.0014 0.0037 0.0037
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0296 1 1
Giardia lamblia Aldose reductase 0.0296 1 0.5
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase 0.0059 0.1628 0.0683
Schistosoma mansoni aldo-keto reductase 0.0296 1 1

Activities

Activity type Activity value Assay description Source Reference
Activity (ADMET) = 3 % Reversible inhibition of CYP3A4 assessed as conversion of testosterone to 6-beta-hydroxytestosterone at 10 uM relative to control ChEMBL. 21641209
IC50 (binding) = 0.08 nM Inhibition of human recombinant renin using DNP-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-D,L-Amp as Q-FRET substrate after 3 hrs by fluorescence assay ChEMBL. 21641209
IC50 (binding) = 1 nM Inhibition of human recombinant renin in human plasma using QXL520-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-Lys-(5-FAM) as Q-FRET substrate after 1 hr by fluorescence assay ChEMBL. 21641209
Ki (binding) = 1.1 uM Binding affinity to human ERG ChEMBL. 21641209

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

1 literature reference was collected for this gene.

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