Detailed information for compound 1040455

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 430.474 | Formula: C25H23FN4O2
  • H donors: 1 H acceptors: 2 LogP: 4.05 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1cccc(c1Oc1n(c2ccccc2)c2c(c1C(=O)N1CCNCC1)cccn2)F
  • InChi: 1S/C25H23FN4O2/c1-17-7-5-11-20(26)22(17)32-25-21(24(31)29-15-13-27-14-16-29)19-10-6-12-28-23(19)30(25)18-8-3-2-4-9-18/h2-12,27H,13-16H2,1H3
  • InChiKey: JDCGDQRYILBLKZ-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 renin Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium falciparum plasmepsin II Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium knowlesi plasmepsin IV, putative Get druggable targets OG5_126885 All targets in OG5_126885
Theileria parva pepsinogen, 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
Babesia bovis eukaryotic aspartyl protease family protein 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
Theileria parva cathepsin E, putative Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium yoelii hypothetical protein Get druggable targets OG5_126885 All targets in OG5_126885
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase 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
Plasmodium berghei plasmepsin VI 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
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium falciparum plasmepsin IV Get druggable targets OG5_126885 All targets in OG5_126885
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium yoelii plasmepsin 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 mansoni subfamily A1A unassigned peptidase (A01 family) 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
Plasmodium knowlesi aspartyl protease, putative Get druggable targets OG5_126885 All targets in OG5_126885
Neospora caninum Renin, related Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium berghei plasmepsin IV 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
Cryptosporidium parvum membrane bound aspartyl proteinase with a signal peptide plus transmembrane domain Get druggable targets OG5_126885 All targets in OG5_126885
Toxoplasma gondii aspartyl proteinase (eimepsin), 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
Schistosoma japonicum ko:K01379 cathepsin D [EC3.4.23.5], putative Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium falciparum plasmepsin VI 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
Plasmodium falciparum plasmepsin I Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium yoelii hypothetical protein Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium vivax aspartyl proteinase, putative 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
Toxoplasma gondii aspartyl protease ASP1 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
Schistosoma mansoni acetylcholinesterase 0.004 0.0391 0.136
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase 0.0059 0.0603 0.2232
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0014 0.0104 0.0217
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0275 0.0896
Brugia malayi Pre-SET motif family protein 0.0029 0.0275 0.0694
Onchocerca volvulus 0.004 0.0391 0.1185
Echinococcus granulosus histone lysine methyltransferase setb 0.0029 0.0275 0.0896
Mycobacterium tuberculosis Carboxylesterase LipT 0.004 0.0391 1
Loa Loa (eye worm) hypothetical protein 0.0236 0.2565 1
Echinococcus granulosus acetylcholinesterase 0.0236 0.2565 1
Echinococcus granulosus histone acetyltransferase KAT2B 0.0139 0.1484 0.5704
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.004 0.0391 0.1379
Plasmodium falciparum plasmepsin I 0.0059 0.0603 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0275 0.0896
Plasmodium falciparum histone acetyltransferase GCN5 0.0038 0.0375 0.5435
Schistosoma mansoni memapsin-2 (A01 family) 0.0014 0.0104 0.0217
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0049 0.0493 0.1763
Mycobacterium leprae PROBABLE BACTERIOFERRITIN BFRA 0.0009 0.0049 0.5
Loa Loa (eye worm) hypothetical protein 0.004 0.0391 0.1168
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0014 0.0104 0.0217
Loa Loa (eye worm) hypothetical protein 0.0106 0.1124 0.4143
Onchocerca volvulus 0.004 0.0391 0.1185
Loa Loa (eye worm) hypothetical protein 0.004 0.0391 0.1168
Brugia malayi acetyltransferase, GNAT family protein 0.0143 0.1529 0.5789
Onchocerca volvulus 0.004 0.0391 0.1185
Echinococcus multilocularis acetylcholinesterase 0.0236 0.2565 0.2529
Echinococcus multilocularis carboxylesterase 5A 0.0236 0.2565 0.2529
Plasmodium vivax aspartyl proteinase, putative 0.0014 0.0104 0.1723
Loa Loa (eye worm) hypothetical protein 0.004 0.0391 0.1168
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) 0.0059 0.0603 0.0557
Onchocerca volvulus 0.004 0.0391 0.1185
Loa Loa (eye worm) hypothetical protein 0.0059 0.0603 0.2028
Schistosoma mansoni hypothetical protein 0.0049 0.0493 0.1763
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0014 0.0104 0.0217
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.004 0.0391 0.136
Schistosoma mansoni hypothetical protein 0.0049 0.0493 0.1763
Echinococcus granulosus family S9 non peptidase ue S09 family 0.004 0.0391 0.136
Loa Loa (eye worm) aspartic protease BmAsp-2 0.0059 0.0603 0.2028
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0155 0.1667 0.6351
Schistosoma mansoni neuroligin 3 (S09 family) 0.004 0.0391 0.136
Toxoplasma gondii aspartyl protease ASP3 0.0014 0.0104 0.1723
Onchocerca volvulus 0.0233 0.2531 1
Brugia malayi hypothetical protein 0.004 0.0391 0.1168
Trichomonas vaginalis spcc417.12 protein, putative 0.004 0.0391 0.1379
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.004 0.0391 1
Schistosoma mansoni hypothetical protein 0.0049 0.0493 0.1763
Plasmodium vivax SET domain protein, putative 0.0029 0.0275 0.4555
Loa Loa (eye worm) hypothetical protein 0.004 0.0391 0.1168
Plasmodium vivax aspartyl protease, putative 0.0014 0.0104 0.1723
Loa Loa (eye worm) hypothetical protein 0.0029 0.0275 0.0694
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0042 0.0414 0.6863
Echinococcus granulosus BC026374 protein S09 family 0.004 0.0391 0.136
Brugia malayi Carboxylesterase family protein 0.004 0.0391 0.1168
Loa Loa (eye worm) hypothetical protein 0.004 0.0391 0.1168
Echinococcus granulosus GPCR family 2 0.0049 0.0493 0.1763
Toxoplasma gondii eukaryotic aspartyl protease superfamily protein 0.0014 0.0104 0.1723
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0029 0.0275 0.0227
Plasmodium vivax aspartyl proteinase, putative 0.0059 0.0603 1
Schistosoma mansoni hypothetical protein 0.0106 0.1124 0.427
Plasmodium vivax plasmepsin IV, putative 0.0059 0.0603 1
Plasmodium vivax plasmepsin V, putative 0.0014 0.0104 0.1723
Mycobacterium ulcerans carboxylesterase, LipT 0.004 0.0391 1
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0029 0.0275 0.0896
Schistosoma mansoni BC026374 protein (S09 family) 0.004 0.0391 0.136
Schistosoma mansoni hypothetical protein 0.0049 0.0493 0.1763
Toxoplasma gondii aspartyl protease 0.0014 0.0104 0.1723
Echinococcus granulosus cathepsin d lysosomal aspartyl protease 0.0059 0.0603 0.2201
Echinococcus granulosus histone acetyltransferase KAT2B 0.0042 0.0414 0.1449
Loa Loa (eye worm) hypothetical protein 0.0236 0.2565 1
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0143 0.1529 0.1487
Brugia malayi Carboxylesterase family protein 0.004 0.0391 0.1168
Plasmodium falciparum plasmepsin VI 0.0059 0.0603 1
Echinococcus granulosus acetylcholinesterase 0.0236 0.2565 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0205 0.2217 0.8586
Toxoplasma gondii aspartyl protease ASP1 0.0059 0.0603 1
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.004 0.0391 0.0344
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0049 0.0493 0.1763
Schistosoma mansoni cathepsin D (A01 family) 0.0174 0.1877 0.7263
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0236 0.2565 1
Brugia malayi Latrophilin receptor protein 2 0.0049 0.0493 0.158
Giardia lamblia Histone acetyltransferase GCN5 0.0038 0.0375 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.004 0.0391 0.136
Loa Loa (eye worm) hypothetical protein 0.004 0.0391 0.1168
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0014 0.0104 0.0217
Brugia malayi latrophilin 2 splice variant baaae 0.0106 0.1124 0.4143
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0014 0.0104 0.0217
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0042 0.0414 0.6863
Brugia malayi Carboxylesterase family protein 0.004 0.0391 0.1168
Echinococcus multilocularis para nitrobenzyl esterase 0.004 0.0391 0.0344
Trichomonas vaginalis bromodomain-containing protein, putative 0.0042 0.0414 0.1469
Toxoplasma gondii aspartyl proteinase (eimepsin), putative 0.0059 0.0603 1
Plasmodium falciparum plasmepsin IV 0.0059 0.0603 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.004 0.0391 1
Echinococcus multilocularis GPCR, family 2 0.0049 0.0493 0.0446
Brugia malayi Pre-SET motif family protein 0.0205 0.2217 0.8586
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0049 0.0493 0.158
Onchocerca volvulus 0.0029 0.0275 0.0704
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0275 0.0896
Echinococcus multilocularis BC026374 protein (S09 family) 0.004 0.0391 0.0344
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0028 0.0263 0.0849
Schistosoma mansoni cathepsin D (A01 family) 0.0174 0.1877 0.7263
Echinococcus multilocularis acetylcholinesterase 0.0236 0.2565 0.2529
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0143 0.1529 0.588
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0155 0.1667 0.6351
Loa Loa (eye worm) acetylcholinesterase 1 0.0236 0.2565 1
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0014 0.0104 0.0217
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0042 0.0414 0.6863
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0014 0.0104 0.0217
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0049 0.0493 0.0446
Echinococcus granulosus para nitrobenzyl esterase 0.004 0.0391 0.136
Brugia malayi Carboxylesterase family protein 0.004 0.0391 0.1168
Echinococcus granulosus carboxylesterase 5A 0.0236 0.2565 1
Trichomonas vaginalis set domain proteins, putative 0.0233 0.2531 1
Onchocerca volvulus 0.004 0.0391 0.1185
Brugia malayi Calcitonin receptor-like protein seb-1 0.0155 0.1667 0.6351
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0014 0.0104 0.0217
Schistosoma mansoni gliotactin 0.004 0.0391 0.136
Treponema pallidum bacterioferrin (TpF1) 0.0009 0.0049 0.5
Loa Loa (eye worm) acetyltransferase 0.0143 0.1529 0.5789
Echinococcus multilocularis neuroligin 0.004 0.0391 0.0344
Loa Loa (eye worm) carboxylesterase 0.004 0.0391 0.1168
Entamoeba histolytica acetyltransferase, GNAT family 0.0038 0.0375 0.5
Plasmodium vivax aspartyl protease, putative 0.0014 0.0104 0.1723
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0049 0.0493 0.0446
Loa Loa (eye worm) hypothetical protein 0.004 0.0391 0.1168
Loa Loa (eye worm) carboxylesterase 0.004 0.0391 0.1168
Brugia malayi Carboxylesterase family protein 0.0236 0.2565 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0049 0.0493 0.158
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.004 0.0391 0.136
Brugia malayi Carboxylesterase family protein 0.0236 0.2565 1
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0029 0.0275 0.4555
Loa Loa (eye worm) hypothetical protein 0.0155 0.1667 0.6351
Wolbachia endosymbiont of Brugia malayi bacterioferritin/cytochrome b1 0.0009 0.0049 0.5
Plasmodium falciparum plasmepsin II 0.0059 0.0603 1
Loa Loa (eye worm) hypothetical protein 0.0049 0.0493 0.158
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0042 0.0414 0.1469
Echinococcus granulosus neuroligin 0.004 0.0391 0.136
Plasmodium vivax aspartyl protease, putative 0.0014 0.0104 0.1723
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0059 0.0603 0.2201
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0029 0.0275 0.0227
Loa Loa (eye worm) carboxylesterase 0.0236 0.2565 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.231 uM Inhibition of recombinant human renin using Dabcyl-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate after 2 hrs by spectrofluorometry ChEMBL. 21840215

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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