TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 543.724 | Formula: C29H41NO7Si
H donors: 2 H acceptors: 2 LogP: 5.1 Rotable bonds: 11
Rule of 5 violations (Lipinski): 2
SMILES: O[C@H]([C@H](c1ccc2c(c1)OCO2)CNC(=O)c1ccccc1)[C@@H]1OC(O[C@H]1CO[Si](C(C)(C)C)(C)C)(C)C
InChi: 1S/C29H41NO7Si/c1-28(2,3)38(6,7)35-17-24-26(37-29(4,5)36-24)25(31)21(16-30-27(32)19-11-9-8-10-12-19)20-13-14-22-23(15-20)34-18-33-22/h8-15,21,24-26,31H,16-18H2,1-7H3,(H,30,32)/t21-,24-,25+,26+/m0/s1
InChiKey: HZWJSPQRTMLPAY-DTGGKOQTSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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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	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
Leishmania braziliensis	cytochrome p450-like protein	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
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126554	All targets in OG5_126554
Trypanosoma congolense	cytochrome P450, putative	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
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	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
Trypanosoma cruzi	cytochrome P450, putative	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
Leishmania donovani	cytochrome p450-like protein	Get druggable targets OG5_126554	All targets in OG5_126554
Trypanosoma brucei	cytochrome P450, putative	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
Leishmania infantum	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
Candida albicans	similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11	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
Trypanosoma brucei gambiense	cytochrome P450, putative	Get druggable targets OG5_126554	All targets in OG5_126554
Leishmania major	cytochrome p450-like protein	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
Trypanosoma cruzi	cytochrome P450, putative	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

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 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trypanosoma cruzi	PAB1-binding protein , putative	0.0025	0.1679	1
Leishmania major	hypothetical protein, conserved	0.0025	0.1679	1
Trypanosoma cruzi	isocitrate dehydrogenase, putative	0.0015	0.0107	0.0638
Brugia malayi	ImpB/MucB/SamB family protein	0.0019	0.0694	0.0694
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0017	0.0317	0.0366
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0694	0.4132
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0019	0.0694	0.4132
Schistosoma mansoni	hypothetical protein	0.002	0.0915	0.1112
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.5111	0.5111
Plasmodium vivax	ataxin-2 like protein, putative	0.0025	0.1679	1
Trypanosoma cruzi	ISWI complex protein	0.0015	0.0024	0.014
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0694	0.4132
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0694	0.4132
Trypanosoma cruzi	DNA polymerase eta, putative	0.0019	0.0694	0.4132
Brugia malayi	Isocitrate dehydrogenase	0.0015	0.0107	0.0107
Entamoeba histolytica	deoxycytidyl transferase, putative	0.0019	0.0694	0.5
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0015	0.0107	0.0006
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0694	0.4132
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.0019	0.0694	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.5111	0.6345
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0019	0.0694	0.4132
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0022	0.1234	0.151
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0019	0.0694	0.4132
Schistosoma mansoni	methyl-cpg binding protein mbd	0.0017	0.0317	0.0366
Schistosoma mansoni	DNA polymerase eta	0.0019	0.0694	0.0836
Trypanosoma brucei	unspecified product	0.0019	0.0694	0.4132
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0035	0.3471	0.4589
Loa Loa (eye worm)	hypothetical protein	0.0069	0.9285	1
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0015	0.0107	0.0115
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0017	0.0317	0.0366
Trypanosoma brucei	DNA polymerase IV, putative	0.0019	0.0694	0.4132
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0049	0.5798	0.5798
Trichomonas vaginalis	DNA polymerase eta, putative	0.0019	0.0694	0.5
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0015	0.0107	0.0638
Schistosoma mansoni	methyl-cpg binding protein mbd	0.0017	0.0317	0.0366
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0019	0.0694	0.0747
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.5111	0.6822
Brugia malayi	Latrophilin receptor protein 2	0.0015	0.0103	0.0103
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0694	0.4132
Echinococcus granulosus	fetal alzheimer antigen falz	0.0022	0.1234	0.1541
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0049	0.5798	0.6244
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0694	0.4132
Echinococcus multilocularis	methyl CpG binding domain protein 2	0.0017	0.0317	0.0291
Schistosoma mansoni	hypothetical protein	0.0015	0.0103	0.0099
Leishmania major	DNA polymerase kappa, putative	0.0019	0.0694	0.4132
Brugia malayi	Bromodomain containing protein	0.0038	0.3867	0.3867
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0015	0.0103	0.0103
Plasmodium falciparum	ataxin-2 like protein, putative	0.0025	0.1679	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0694	0.4132
Schistosoma mansoni	hypothetical protein	0.0015	0.0103	0.0099
Echinococcus granulosus	dna polymerase eta	0.0019	0.0694	0.0805
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0017	0.0317	0.0291
Brugia malayi	latrophilin 2 splice variant baaae	0.0033	0.3162	0.3162
Loa Loa (eye worm)	hypothetical protein	0.0038	0.3879	0.4178
Trypanosoma brucei	DNA polymerase IV, putative	0.0019	0.0694	0.4132
Leishmania major	DNA polymerase eta, putative	0.0019	0.0694	0.4132
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0019	0.0694	0.0836
Brugia malayi	hypothetical protein	0.0016	0.0186	0.0186
Leishmania major	hypothetical protein, conserved	0.0015	0.0024	0.014
Trypanosoma cruzi	ISWI complex protein	0.0015	0.0024	0.014
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.5111	0.6345
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0019	0.0694	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.5111	0.6822
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0317	0.0341
Loa Loa (eye worm)	PHD-finger family protein	0.002	0.0915	0.0985
Mycobacterium ulcerans	DNA polymerase IV	0.0019	0.0694	1
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0015	0.0107	0.0006
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0019	0.0694	0.0805
Mycobacterium ulcerans	DNA polymerase IV	0.0019	0.0694	1
Brugia malayi	isocitrate dehydrogenase	0.0015	0.0107	0.0107
Schistosoma mansoni	hypothetical protein	0.0033	0.3162	0.3914
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0035	0.3471	0.4589
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0059	0.7443	1
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0015	0.0107	0.0006
Loa Loa (eye worm)	hypothetical protein	0.004	0.4275	0.4604
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.5111	0.6822
Echinococcus granulosus	histone lysine methyltransferase setb	0.0017	0.0317	0.0291
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0694	0.4132
Trypanosoma brucei	DNA polymerase eta, putative	0.0019	0.0694	0.4132
Loa Loa (eye worm)	bromodomain containing protein	0.0017	0.0419	0.0451
Loa Loa (eye worm)	hypothetical protein	0.0049	0.5798	0.6244
Toxoplasma gondii	LsmAD domain-containing protein	0.0025	0.1679	1
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0019	0.0694	1
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0694	0.0747
Echinococcus multilocularis	dna polymerase kappa	0.0019	0.0694	0.0805
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0015	0.0107	0.0104
Trypanosoma cruzi	PAB1-binding protein , putative	0.0025	0.1679	1
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0019	0.0694	0.0805
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0019	0.0694	0.0836
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0103	0.0111
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	0.5111	0.5504
Trypanosoma brucei	DNA polymerase IV, putative	0.0019	0.0694	0.4132
Loa Loa (eye worm)	hypothetical protein	0.0042	0.4594	0.4947
Plasmodium falciparum	ataxin-2 like protein, putative	0.0025	0.1679	1
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.0015	0.0107	0.0638
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0694	0.4132
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0015	0.0107	0.0006
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0015	0.0107	0.0638
Echinococcus multilocularis	isocitrate dehydrogenase	0.0015	0.0107	0.0006
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0059	0.7443	1
Brugia malayi	PHD-finger family protein	0.0024	0.163	0.163
Loa Loa (eye worm)	hypothetical protein	0.0033	0.3162	0.3405
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0019	0.0694	0.4132
Giardia lamblia	DINP protein human, muc B family	0.0019	0.0694	0.5
Echinococcus granulosus	dna polymerase kappa	0.0019	0.0694	0.0805
Trypanosoma brucei	ISWI complex protein	0.0015	0.0024	0.014
Schistosoma mansoni	hypothetical protein	0.0015	0.0103	0.0099
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.5111	0.6822
Echinococcus granulosus	zinc finger protein	0.0019	0.0738	0.0866
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0015	0.0107	0.0638
Schistosoma mansoni	zinc finger protein	0.0019	0.0738	0.0891
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0015	0.0107	0.0006
Schistosoma mansoni	hypothetical protein	0.0015	0.0103	0.0099
Echinococcus granulosus	methyl CpG binding domain protein 2	0.0017	0.0317	0.0291
Loa Loa (eye worm)	hypothetical protein	0.0025	0.1679	0.1808
Echinococcus multilocularis	zinc finger protein	0.0019	0.0738	0.0866
Brugia malayi	ImpB/MucB/SamB family protein	0.0019	0.0694	0.0694
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0694	0.4132
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0015	0.0103	0.0111
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.0022	0.1234	0.1541
Echinococcus multilocularis	dna polymerase eta	0.0019	0.0694	0.0805
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0049	0.5798	0.5798
Trypanosoma brucei	PAB1-binding protein , putative	0.0025	0.1679	1
Brugia malayi	hypothetical protein	0.0025	0.1679	0.1679
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0019	0.0694	0.4132
Schistosoma mansoni	bromodomain containing protein	0.0062	0.8042	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.5111	0.6345

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (ADMET)	= 6.78	Inhibition of human recombinant CYP3A4 assessed as biotransformation of 7-benzyloxyquinoline to 7-hydroxyquinoline measured every 15 mins by fluorescence intensity analysis	ChEMBL.	19713107
Ki (ADMET)	= 0.17 uM	Inhibition of human recombinant CYP3A4 assessed as biotransformation of 7-benzyloxyquinoline to 7-hydroxyquinoline measured every 15 mins by fluorescence intensity analysis	ChEMBL.	19713107

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

ChEMBL: CHEMBL574914

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1072124