Detailed information for compound 1577483

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 508.649 | Formula: C30H40N2O5
  • H donors: 1 H acceptors: 1 LogP: 2.51 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: COCCCc1cc(OCCOC)cc(c1)CN(C(=O)[C@H]1CNCC[C@]21OCc1c2cccc1)C1CC1
  • InChi: 1S/C30H40N2O5/c1-34-13-5-6-22-16-23(18-26(17-22)36-15-14-35-2)20-32(25-9-10-25)29(33)28-19-31-12-11-30(28)27-8-4-3-7-24(27)21-37-30/h3-4,7-8,16-18,25,28,31H,5-6,9-15,19-21H2,1-2H3/t28-,30+/m1/s1
  • InChiKey: YEQCXSBSFLRJJT-DGPALRBDSA-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 cytochrome P450, family 3, subfamily A, polypeptide 4 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
Trypanosoma brucei cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126554 All targets in OG5_126554
Plasmodium berghei plasmepsin IV Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium falciparum plasmepsin VI 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
Candida albicans vacuolar aspartic proteinase precursor similar to S. cerevisiae PEP4 (YPL154C) Get druggable targets OG5_126885 All targets in OG5_126885
Trypanosoma congolense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Plasmodium falciparum plasmepsin I 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) hypothetical protein 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
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 Get druggable targets OG5_126554 All targets in OG5_126554
Plasmodium falciparum plasmepsin IV Get druggable targets OG5_126885 All targets in OG5_126885
Leishmania braziliensis cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) CYP4Cod1 Get druggable targets OG5_126554 All targets in OG5_126554
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
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
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
Trypanosoma brucei gambiense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Theileria parva pepsinogen, putative Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium yoelii plasmepsin Get druggable targets OG5_126885 All targets in OG5_126885
Leishmania mexicana cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans closely related to C.maltosa N-alkane-inducible cytochrome P-450, alkane hydroxylating monooxygenase CYP52A3-b aka P450Alk1A (BA Get druggable targets OG5_126554 All targets in OG5_126554
Plasmodium vivax plasmepsin IV, putative 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
Toxoplasma gondii aspartyl protease ASP1 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
Loa Loa (eye worm) aspartic protease BmAsp-2 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
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Babesia bovis eukaryotic aspartyl protease family protein 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
Leishmania major cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Neospora caninum Renin, related 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
Schistosoma mansoni cathepsin D (A01 family) Get druggable targets OG5_126885 All targets in OG5_126885
Leishmania infantum cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Plasmodium yoelii hypothetical protein 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 Cathepsin D precursor, putative Get druggable targets OG5_126885 All targets in OG5_126885
Candida albicans cytochrome P450 56 Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans cytochrome P450 556 Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Plasmodium berghei plasmepsin VI Get druggable targets OG5_126885 All targets in OG5_126885
Leishmania donovani cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Cryptosporidium hominis aspartyl protease precursor Get druggable targets OG5_126885 All targets in OG5_126885
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Schistosoma japonicum ko:K01379 cathepsin D [EC3.4.23.5], 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
Brugia malayi cytochrome P450 cytochrome P450, family 3, subfamily A, polypeptide 4 502 aa 492 aa 24.2 %
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 P2X receptor subunit 0.0143 0.2769 0.2769
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) 0.0059 0.0968 0.0949
Toxoplasma gondii aspartyl proteinase (eimepsin), putative 0.0059 0.0968 0.0968
Loa Loa (eye worm) hypothetical protein 0.0015 0.0021 0.022
Plasmodium falciparum plasmepsin II 0.0059 0.0968 0.0968
Echinococcus multilocularis p2X purinoceptor 4 0.0143 0.2769 0.2754
Loa Loa (eye worm) CYP4Cod1 0.0015 0.0019 0.0201
Loa Loa (eye worm) cytochrome P450 family protein 0.0015 0.0019 0.0201
Plasmodium vivax plasmepsin IV, putative 0.0059 0.0968 0.0968
Plasmodium falciparum plasmepsin VI 0.0059 0.0968 0.0968
Plasmodium vivax delta-aminolevulinic acid dehydratase, putative 0.0479 1 1
Onchocerca volvulus 0.0014 0 0.5
Leishmania major cytochrome p450-like protein 0.0015 0.0019 0.5
Echinococcus granulosus cathepsin d lysosomal aspartyl protease 0.0059 0.0968 0.0949
Toxoplasma gondii aspartyl protease ASP1 0.0059 0.0968 0.0968
Onchocerca volvulus 0.0014 0 0.5
Brugia malayi Cytochrome P450 family protein 0.0015 0.0019 0.4502
Echinococcus multilocularis delta aminolevulinic acid dehydratase 0.0479 1 1
Schistosoma mansoni cell adhesion molecule 0.0015 0.0021 0.0021
Brugia malayi Immunoglobulin I-set domain containing protein 0.0016 0.0043 1
Echinococcus multilocularis p2X purinoceptor 4 0.0143 0.2769 0.2754
Schistosoma mansoni porphobilinogen synthase 0.0479 1 1
Schistosoma mansoni P2X receptor subunit 0.0143 0.2769 0.2769
Plasmodium vivax aspartyl proteinase, putative 0.0059 0.0968 0.0968
Echinococcus granulosus p2X purinoceptor 4 0.0143 0.2769 0.2754
Wolbachia endosymbiont of Brugia malayi delta-aminolevulinic acid dehydratase 0.0479 1 0.5
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0059 0.0968 0.0968
Loa Loa (eye worm) hypothetical protein 0.0059 0.0968 1
Brugia malayi Cytochrome P450 family protein 0.0015 0.0019 0.4502
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0016 0.0043 0.0447
Echinococcus granulosus p2X purinoceptor 4 0.0143 0.2769 0.2754
Trypanosoma cruzi cytochrome P450, putative 0.0015 0.0019 0.5
Trypanosoma brucei cytochrome P450, putative 0.0015 0.0019 0.5
Plasmodium falciparum plasmepsin IV 0.0059 0.0968 0.0968
Loa Loa (eye worm) cytochrome P450 family protein 0.0015 0.0019 0.0201
Loa Loa (eye worm) aspartic protease BmAsp-2 0.0059 0.0968 1
Loa Loa (eye worm) hypothetical protein 0.0015 0.0021 0.022
Schistosoma mansoni P2X receptor subunit 0.0143 0.2769 0.2769
Schistosoma mansoni cathepsin D (A01 family) 0.0174 0.344 0.344
Schistosoma mansoni cathepsin D (A01 family) 0.0174 0.344 0.344
Loa Loa (eye worm) hypothetical protein 0.0015 0.0021 0.022
Echinococcus granulosus p2X purinoceptor 4 0.0143 0.2769 0.2754
Mycobacterium leprae PROBABLE DELTA-AMINOLEVULINIC ACID DEHYDRATASE HEMB (PORPHOBILINOGEN SYNTHASE) (ALAD) (ALADH) 0.0479 1 0.5
Toxoplasma gondii parasite porphobilinogen synthase PBGS 0.0479 1 1
Echinococcus multilocularis p2X purinoceptor 4 0.0143 0.2769 0.2754
Mycobacterium tuberculosis Probable delta-aminolevulinic acid dehydratase HemB (porphobilinogen synthase) (ALAD) (ALADH) 0.0244 0.4945 0.5
Trypanosoma cruzi cytochrome P450, putative 0.0015 0.0019 0.5
Plasmodium falciparum plasmepsin I 0.0059 0.0968 0.0968
Mycobacterium ulcerans delta-aminolevulinic acid dehydratase 0.0479 1 1
Echinococcus granulosus delta aminolevulinic acid dehydratase 0.0479 1 1
Schistosoma mansoni porphobilinogen synthase 0.0479 1 1
Plasmodium falciparum porphobilinogen synthase 0.0479 1 1
Schistosoma mansoni P2X receptor subunit 0.0143 0.2769 0.2769
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase 0.0059 0.0968 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 150 nM Inhibition of recombinant human renin using 9 DNP-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-D,L-Amp as substrate after 3 hrs by Q-FRET assay in presence of buffer at pH 7.4 ChEMBL. 22071301
IC50 (binding) = 1200 nM Inhibition of recombinant human renin in human plasma using QXL520-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-Lys-(5-FAM) as substrate preincubated for 10 mins before substrate addition measured after 1 hrs by Q-FRET assay ChEMBL. 22071301
IC50 (ADMET) = 6 uM Reversible inhibition of CYP3A4 ChEMBL. 22071301
Ki (binding) = 20 uM Inhibition of human ERG ChEMBL. 22071301
TDI (ADMET) = 11 % Time-dependent inhibition of CYP3A4 assessed as conversion of testosterone to 6-beta-hydroxytestosterone at 10 uM after 30 mins ChEMBL. 22071301

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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