Detailed information for compound 1603876

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 566.679 | Formula: C33H40F2N2O4
  • H donors: 3 H acceptors: 2 LogP: 4.08 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: COCC(COCc1ccc(cc1)[C@@]1(O)CCNC[C@@H]1c1ccc(cc1C)c1ccccc1CCNC(=O)C)(F)F
  • InChi: 1S/C33H40F2N2O4/c1-23-18-27(30-7-5-4-6-26(30)14-16-37-24(2)38)10-13-29(23)31-19-36-17-15-33(31,39)28-11-8-25(9-12-28)20-41-22-32(34,35)21-40-3/h4-13,18,31,36,39H,14-17,19-22H2,1-3H3,(H,37,38)/t31-,33+/m1/s1
  • InChiKey: IWJPAZAMBMFUOO-VTIYRKAUSA-N  

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 potassium voltage-gated channel, subfamily H (eag-related), member 2 Starlite/ChEMBL References
Homo sapiens renin Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Potassium voltage-gated channel subfamily H member 2, putative 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
Schistosoma mansoni cathepsin D (A01 family) 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
Loa Loa (eye worm) aspartic protease BmAsp-2 Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium falciparum plasmepsin IV 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 vivax aspartyl proteinase, putative Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium berghei plasmepsin IV 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 knowlesi plasmepsin IV, 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
Loa Loa (eye worm) voltage and ligand gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Theileria parva pepsinogen, putative 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
Plasmodium yoelii hypothetical 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
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
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
Plasmodium falciparum plasmepsin II 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
Plasmodium berghei plasmepsin VI 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
Toxoplasma gondii aspartyl proteinase (eimepsin), putative Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium falciparum plasmepsin I 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
Neospora caninum Pepsinogen A1, related 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
Toxoplasma gondii aspartyl protease ASP1 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
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Plasmodium yoelii hypothetical protein Get druggable targets OG5_126885 All targets in OG5_126885
Neospora caninum Renin, related 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
Plasmodium vivax plasmepsin IV, putative 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
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase 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
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog Get druggable targets OG5_128858 All targets in OG5_128858
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128858 All targets in OG5_128858
Plasmodium falciparum plasmepsin VI 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
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858

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
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.1469 0.5356 0.6897
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.1383 0.501 0.501
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0897 0.3052 0.5699
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.1469 0.5356 0.6897
Mycobacterium ulcerans polyketide synthase Pks9 0.0915 0.3122 0.402
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0212 0.0292 0.0376
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.1469 0.5356 0.6897
Trichomonas vaginalis conserved hypothetical protein 0.0417 0.1116 0.5
Toxoplasma gondii 3-oxoacyl-acyl-carrier protein synthase I/II, putative 0.0347 0.0836 0.1561
Mycobacterium tuberculosis Hypothetical protein 0.0417 0.1116 0.1437
Mycobacterium tuberculosis Polyketide synthase Pks2 0.1341 0.4839 0.6231
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.1383 0.501 0.6451
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0993 0.344 0.443
Schistosoma mansoni cathepsin D (A01 family) 0.0174 0.0138 0.1237
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0915 0.3122 0.402
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.1113 0.3921 0.5049
Mycobacterium leprae PROBABLE FATTY ACID SYNTHASE FAS (FATTY ACID SYNTHETASE) 0.0434 0.1188 0.1529
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.1341 0.4839 0.6231
Schistosoma mansoni cathepsin D (A01 family) 0.0174 0.0138 0.1237
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.1469 0.5356 0.6897
Mycobacterium ulcerans thioesterase TesA 0.1152 0.4081 0.5255
Echinococcus granulosus 3 oxoacyl acyl carrier protein synthase 0.0347 0.0836 1
Trypanosoma cruzi beta-ketoacyl synthase family protein, putative 0.0347 0.0836 1
Loa Loa (eye worm) hypothetical protein 0.0212 0.0292 0.0332
Onchocerca volvulus Fatty acid synthase homolog 0.2493 0.9483 1
Mycobacterium tuberculosis Polyketide synthetase MbtD (polyketide synthase) 0.0425 0.1151 0.1481
Mycobacterium tuberculosis Polyketide synthase Pks12 0.1469 0.5356 0.6897
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.1383 0.501 0.6451
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.1113 0.3921 0.5049
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0198 0.0236 0.2822
Mycobacterium ulcerans 3-oxoacyl-(acyl carrier protein) synthase II 0.0347 0.0836 0.1076
Mycobacterium ulcerans Type I modular polyketide synthase 0.1383 0.501 0.6451
Mycobacterium ulcerans fatty acid synthase Fas 0.0434 0.1188 0.1529
Entamoeba histolytica acyl-CoA synthetase, putative 0.014 0 0.5
Loa Loa (eye worm) acyl carrier protein 0.0636 0.2 0.2273
Mycobacterium ulcerans polyketide synthase MbtD 0.0425 0.1151 0.1481
Brugia malayi AMP-binding enzyme family protein 0.0425 0.1151 0.1151
Giardia lamblia Methyltransferase like 2 0.0417 0.1116 0.5
Mycobacterium leprae PROBABLE POLYKETIDE BETA-KETOACYL SYNTHASE PKS4 0.0212 0.0292 0.0376
Trypanosoma brucei beta-ketoacyl-ACP synthase 0.0347 0.0836 1
Plasmodium vivax hypothetical protein, conserved 0.0198 0.0236 0.2822
Treponema pallidum acyl carrier protein 0.014 0 0.5
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.1469 0.5356 0.6897
Mycobacterium ulcerans Type I modular polyketide synthase 0.1383 0.501 0.6451
Mycobacterium tuberculosis Probable polyketide beta-ketoacyl synthase Pks4 0.0212 0.0292 0.0376
Brugia malayi AMP-binding enzyme family protein 0.1292 0.4644 0.4644
Mycobacterium leprae Probable polyketide synthase Pks1 0.1469 0.5356 0.6897
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0212 0.0292 0.0376
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.0434 0.1188 0.1529
Loa Loa (eye worm) hypothetical protein 0.0212 0.0292 0.0332
Toxoplasma gondii type I fatty acid synthase, putative 0.0984 0.3404 0.6355
Toxoplasma gondii type I fatty acid synthase, putative 0.1469 0.5356 1
Loa Loa (eye worm) fatty acid synthase 0.1365 0.4936 0.5609
Mycobacterium ulcerans polyketide synthase 0.1383 0.501 0.6451
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.2067 0.7766 1
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.0347 0.0836 1
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0475 0.1353 0.1742
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0347 0.0836 0.0836
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.1292 0.4644 0.598
Onchocerca volvulus 0.2407 0.9137 0.9635
Chlamydia trachomatis 3-oxoacyl-ACP synthase 0.0347 0.0836 1
Echinococcus multilocularis 3 oxoacyl (acyl carrier protein) synthase 0.0347 0.0836 1
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.1383 0.501 0.6451
Mycobacterium tuberculosis Conserved protein 0.0417 0.1116 0.1437
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.1113 0.3921 0.5049
Leishmania major hypothetical protein, conserved 0.0417 0.1116 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.1469 0.5356 0.6897
Entamoeba histolytica acyl-CoA synthetase, putative 0.014 0 0.5
Trypanosoma cruzi beta-ketoacyl synthase family protein, putative 0.0347 0.0836 1
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.1131 0.3995 0.5143
Leishmania major beta-ketoacyl synthase family protein, putative,3-oxoacyl-acyl carrier protein synthase ii, putative 0.0347 0.0836 0.749
Schistosoma mansoni methyltransferase-related 0.0417 0.1116 1
Toxoplasma gondii type I fatty acid synthase 0.0212 0.0292 0.0545
Mycobacterium ulcerans polyketide synthase Pks13 0.2067 0.7766 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.1383 0.501 0.6451
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0915 0.3122 0.402
Mycobacterium ulcerans polyketide synthase MbtC 0.0347 0.0836 0.1076
Mycobacterium ulcerans thioesterase 0.1152 0.4081 0.5255
Loa Loa (eye worm) hypothetical protein 0.0775 0.2559 0.2909
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.1383 0.501 0.6451
Loa Loa (eye worm) hypothetical protein 0.2323 0.8799 1
Plasmodium vivax 3-oxoacyl-[acyl-carrier-protein] synthase i/ii, putative 0.0347 0.0836 1
Mycobacterium tuberculosis Polyketide synthase Pks13 0.2067 0.7766 1
Loa Loa (eye worm) AMP-binding enzyme family protein 0.1292 0.4644 0.5278
Loa Loa (eye worm) beta-ketoacyl synthase domain-containing protein 0.0347 0.0836 0.095
Schistosoma mansoni 3-oxoacyl-[ACP] synthase 0.0347 0.0836 0.749
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0559 0.1691 0.2177
Mycobacterium ulcerans Type I modular polyketide synthase 0.1383 0.501 0.6451
Mycobacterium tuberculosis Probable polyketide synthase Pks17 0.0338 0.0799 0.1028
Plasmodium falciparum 3-oxoacyl-acyl-carrier protein synthase I/II 0.0347 0.0836 1
Onchocerca volvulus 0.1292 0.4644 0.4897
Mycobacterium tuberculosis Probable thioesterase TesA 0.1152 0.4081 0.5255
Mycobacterium leprae Polyketide synthase Pks13 0.2067 0.7766 1
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0786 0.2605 0.3355
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.1383 0.501 0.6451
Brugia malayi Methyltransferase-like protein 4 0.0417 0.1116 0.1116
Toxoplasma gondii AMP-binding enzyme domain-containing protein 0.0699 0.2254 0.4207
Mycobacterium ulcerans polyketide synthase 0.1469 0.5356 0.6897
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.1152 0.4081 0.5255
Mycobacterium ulcerans 3-oxoacyl-(acyl carrier protein) synthase II 0.0347 0.0836 0.1076
Mycobacterium tuberculosis Probable polyketide beta-ketoacyl synthase Pks3 0.0212 0.0292 0.0376

Activities

Activity type Activity value Assay description Source Reference
Activity (ADMET) = 76 % Reversible inhibition of CYP3A4 using testosterone as substrate assessed as remaining activity at 10 uM ChEMBL. 22325946
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 substrate after 3 hrs by fluorimetry ChEMBL. 22325946
IC50 (binding) = 0.32 nM Inhibition of human recombinant renin using QXL520-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-Lys-(5-FAM) as substrate preincubated for 10 mins prior to substrate addition measure after 1 hr by fluorimetry in the presence of human plasma ChEMBL. 22325946
IC50 (binding) = 9.8 uM Inhibition of human ERG ChEMBL. 22325946
Inhibition (ADMET) = 37 % Time dependent inhibition of CYP3A4 using testosterone as substrate at 10 uM for 30 mins ChEMBL. 22325946

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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