Detailed information for compound 1580665

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 680.245 | Formula: C34H44ClF2N3O5S
  • H donors: 1 H acceptors: 3 LogP: 3.32 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@]32OCc2c3cc(F)c(c2)F)C2CC2)c(c(c1)CCCN1CCS(=O)(=O)CC1)Cl
  • InChi: 1S/C34H44ClF2N3O5S/c1-44-13-3-4-23-16-24(5-2-10-39-11-14-46(42,43)15-12-39)32(35)25(17-23)21-40(27-6-7-27)33(41)29-20-38-9-8-34(29)28-19-31(37)30(36)18-26(28)22-45-34/h16-19,27,29,38H,2-15,20-22H2,1H3/t29-,34+/m1/s1
  • InChiKey: UYULRDAPYWFIRZ-SJHOIFEDSA-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 potassium voltage-gated channel, subfamily H (eag-related), member 2 Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 3, subfamily A, polypeptide 4 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
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) 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
Echinococcus granulosus cathepsin d lysosomal aspartyl protease Get druggable targets OG5_126885 All targets in OG5_126885
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
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase 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 voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Brugia malayi Cytochrome P450 family 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
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog Get druggable targets OG5_128858 All targets in OG5_128858
Plasmodium berghei plasmepsin VI Get druggable targets OG5_126885 All targets in OG5_126885
Loa Loa (eye worm) CYP4Cod1 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
Toxoplasma gondii aspartyl protease ASP1 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 falciparum plasmepsin II Get druggable targets OG5_126885 All targets in OG5_126885
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 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
Leishmania braziliensis cytochrome p450-like protein 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
Candida albicans cytochrome P450 56 Get druggable targets OG5_126554 All targets in OG5_126554
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 knowlesi aspartyl protease, putative 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
Schistosoma mansoni cathepsin D (A01 family) 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
Neospora caninum Pepsinogen A1, related 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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126885 All targets in OG5_126885
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
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
Echinococcus multilocularis potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
Theileria parva pepsinogen, putative 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
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Trypanosoma brucei cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Cryptosporidium parvum membrane bound aspartyl proteinase with a signal peptide plus transmembrane domain 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
Candida albicans vacuolar aspartic proteinase precursor similar to S. cerevisiae PEP4 (YPL154C) 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
Plasmodium vivax aspartyl proteinase, 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
Leishmania mexicana cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Plasmodium falciparum plasmepsin IV 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
Trypanosoma cruzi cytochrome P450, putative 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
Plasmodium falciparum plasmepsin VI 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 plasmepsin 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) voltage and ligand gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 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
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei gambiense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Schistosoma mansoni voltage-gated potassium channel 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
Loa Loa (eye worm) aspartic protease BmAsp-2 Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium berghei plasmepsin IV 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
Cryptosporidium hominis aspartyl protease precursor 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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128858 All targets in OG5_128858
Neospora caninum Renin, related 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
Brugia malayi aspartic protease BmAsp-2, identical 0.0014 0.0005 0.0005
Trypanosoma cruzi hypothetical protein, conserved 0.0257 0.1206 0.2082
Schistosoma mansoni cathepsin D (A01 family) 0.0174 0.0795 0.6594
Brugia malayi hypothetical protein 0.0014 0.0005 0.0005
Brugia malayi aspartic protease BmAsp-1, identical 0.0014 0.0005 0.0005
Toxoplasma gondii aspartyl protease ASP1 0.0059 0.0228 1
Schistosoma mansoni memapsin-2 (A01 family) 0.0014 0.0005 0.0043
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.0257 0.1206 0.2082
Loa Loa (eye worm) cytochrome P450 family protein 0.0015 0.001 0.001
Brugia malayi Choline O-acetyltransferase 0.0257 0.1206 0.1206
Onchocerca volvulus 0.0257 0.1206 1
Echinococcus multilocularis carnitine O palmitoyltransferase 2 0.042 0.2013 0.3496
Loa Loa (eye worm) aspartyl protease 6 0.0014 0.0005 0.0005
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0014 0.0005 0.0043
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.0177 0.1463
Trypanosoma cruzi carnitine/choline acetyltransferase, putative 0.0257 0.1206 0.2082
Leishmania major choline/Carnitine o-acyltransferase-like protein 0.1179 0.5758 1
Loa Loa (eye worm) hypothetical protein 0.0014 0.0005 0.0005
Trypanosoma brucei carnitine O-palmitoyltransferase II, putative 0.042 0.2013 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0015 0.001 0.001
Trypanosoma brucei carnitine O-acetyltransferase, putative 0.0257 0.1206 0.5974
Plasmodium vivax aspartyl proteinase, putative 0.0059 0.0228 1
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0045 0.0156 0.0156
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0045 0.0156 0.0271
Loa Loa (eye worm) hypothetical protein 0.0039 0.0127 0.0127
Schistosoma mansoni choline o-acyltransferase 0.0257 0.1206 1
Echinococcus granulosus cathepsin d lysosomal aspartyl protease 0.0059 0.0228 0.0395
Plasmodium falciparum plasmepsin II 0.0059 0.0228 1
Brugia malayi Cytochrome P450 family protein 0.0015 0.001 0.001
Echinococcus granulosus choline O acetyltransferase 0.0257 0.1206 0.2095
Leishmania major carnitine palmitoyltransferase-like protein 0.042 0.2013 0.3485
Trypanosoma brucei carnitine O-palmitoyltransferase II, putative 0.0257 0.1206 0.5974
Loa Loa (eye worm) hypothetical protein 0.2037 1 1
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0059 0.0228 0.1887
Onchocerca volvulus 0.0257 0.1206 1
Trypanosoma cruzi hypothetical protein, conserved 0.0257 0.1206 0.2082
Brugia malayi Pepsin A precursor 0.0014 0.0005 0.0005
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.0257 0.1206 0.1206
Echinococcus multilocularis choline O acetyltransferase 0.0257 0.1206 0.2095
Loa Loa (eye worm) aspartic protease BmAsp-1 0.0014 0.0005 0.0005
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0015 0.001 0.5
Plasmodium vivax plasmepsin IV, putative 0.0059 0.0228 1
Trypanosoma brucei carnitine O-palmitoyltransferase, putative 0.0257 0.1206 0.5974
Trypanosoma brucei hypothetical protein, conserved 0.0257 0.1206 0.5974
Onchocerca volvulus 0.0257 0.1206 1
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0014 0.0005 0.0043
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0014 0.0005 0.0043
Brugia malayi Eukaryotic aspartyl protease family protein 0.0014 0.0005 0.0005
Plasmodium falciparum plasmepsin VI 0.0059 0.0228 1
Loa Loa (eye worm) choline/Carnitine O-acyltransferase 0.042 0.2013 0.2013
Trypanosoma cruzi hypothetical protein, conserved 0.0257 0.1206 0.2082
Loa Loa (eye worm) carnitine O-palmitoyltransferase I isoform 0.0257 0.1206 0.1206
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0014 0.0005 0.0043
Echinococcus granulosus carnitine O palmitoyltransferase 2 0.042 0.2013 0.3496
Loa Loa (eye worm) choline O-acetyltransferase 0.0257 0.1206 0.1206
Onchocerca volvulus 0.0257 0.1206 1
Loa Loa (eye worm) aspartic protease BmAsp-2 0.0059 0.0228 0.0228
Plasmodium falciparum plasmepsin I 0.0059 0.0228 1
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0014 0.0005 0.0043
Trypanosoma cruzi hypothetical protein, conserved 0.0257 0.1206 0.2082
Loa Loa (eye worm) hypothetical protein 0.0059 0.0228 0.0228
Plasmodium falciparum plasmepsin IV 0.0059 0.0228 1
Loa Loa (eye worm) CYP4Cod1 0.0015 0.001 0.001
Echinococcus multilocularis carnitine O palmitoyltransferase 1, liver 0.1179 0.5758 1
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0045 0.0156 0.0271
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.1179 0.5758 1
Toxoplasma gondii aspartyl proteinase (eimepsin), putative 0.0059 0.0228 1
Trypanosoma cruzi carnitine O-palmitoyltransferase II, putative 0.042 0.2013 0.3485
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0014 0.0005 0.0043
Brugia malayi Choline O-acetyltransferase 0.0257 0.1206 0.1206
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.042 0.2013 0.2013
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase 0.0059 0.0228 1
Trypanosoma cruzi hypothetical protein, conserved 0.0257 0.1206 0.2082
Schistosoma mansoni choline o-acyltransferase 0.0257 0.1206 1
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0014 0.0005 0.0043
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) 0.0059 0.0228 0.0395
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.1179 0.5758 1
Leishmania major carnitine/choline acetyltransferase, putative 0.0257 0.1206 0.2082
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0045 0.0156 0.0156
Trypanosoma cruzi choline/carnitine O-acetyltransferase, putative 0.0257 0.1206 0.2082
Brugia malayi hypothetical protein 0.0014 0.0005 0.0005
Trypanosoma cruzi carnitine/choline acetyltransferase, putative 0.0257 0.1206 0.2082
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.0177 0.1463
Brugia malayi Cytochrome P450 family protein 0.0015 0.001 0.001
Schistosoma mansoni cathepsin D (A01 family) 0.0174 0.0795 0.6594
Loa Loa (eye worm) hypothetical protein 0.0014 0.0005 0.0005
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0014 0.0005 0.0043
Loa Loa (eye worm) hypothetical protein 0.0257 0.1206 0.1206
Trypanosoma cruzi carnitine O-acetyltransferase, putative 0.0257 0.1206 0.2082
Echinococcus granulosus carnitine O palmitoyltransferase 1 liver 0.1179 0.5758 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.05 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) = 0.5 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) = 2.4 uM Reversible inhibition of CYP3A4 ChEMBL. 22071301
Ki (binding) = 7.7 uM Inhibition of human ERG ChEMBL. 22071301
TDI (ADMET) = 36 % 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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