TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 569.815 | Formula: C35H55NO5
H donors: 1 H acceptors: 3 LogP: 7.59 Rotable bonds: 7
Rule of 5 violations (Lipinski): 2
SMILES: COC(=O)CNC(=O)[C@@]12CC[C@H]([C@@H]([C@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)OC(=O)C)C)C
InChi: 1S/C35H55NO5/c1-21-12-17-35(30(39)36-20-28(38)40-9)19-18-33(7)24(29(35)22(21)2)10-11-26-32(6)15-14-27(41-23(3)37)31(4,5)25(32)13-16-34(26,33)8/h10,21-22,25-27,29H,11-20H2,1-9H3,(H,36,39)/t21-,22+,25+,26-,27+,29+,32+,33-,34-,35+/m1/s1
InChiKey: SCFVGQNJSUXMSV-RYQRMMBRSA-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

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trypanosoma brucei	DNA polymerase kappa, putative	0.0041	0.1677	0.511
Trypanosoma brucei	DNA polymerase kappa, putative	0.0041	0.1677	0.511
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.0041	0.1677	0.5
Schistosoma mansoni	hypothetical protein	0.0199	1	1
Trypanosoma brucei	DNA polymerase IV, putative	0.0041	0.1677	0.511
Entamoeba histolytica	deoxycytidyl transferase, putative	0.0041	0.1677	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0054	0.2331	0.2331
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0041	0.1677	0.5
Trypanosoma brucei	DNA polymerase IV, putative	0.0041	0.1677	0.511
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0041	0.1677	0.1677
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0054	0.2331	0.2331
Trypanosoma brucei	unspecified product	0.0029	0.1	0.281
Trypanosoma brucei	unspecified product	0.0041	0.1677	0.511
Echinococcus granulosus	dna polymerase eta	0.0069	0.3117	0.3117
Trypanosoma brucei	DNA polymerase IV, putative	0.0041	0.1677	0.511
Trypanosoma cruzi	DNA polymerase eta, putative	0.004	0.1613	0.489
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0173	0.0251
Trypanosoma brucei	DNA polymerase kappa, putative	0.0029	0.1	0.281
Schistosoma mansoni	DNA polymerase IV / kappa	0.0013	0.0173	0.0173
Trypanosoma brucei	DNA polymerase kappa, putative	0.0041	0.1677	0.511
Trypanosoma brucei	DNA polymerase kappa, putative	0.0029	0.1	0.281
Leishmania major	DNA polymerase kappa, putative	0.0041	0.1677	0.511
Trypanosoma brucei	unspecified product	0.0029	0.1	0.281
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0041	0.1677	0.1677
Trichomonas vaginalis	DNA polymerase eta, putative	0.0041	0.1677	0.5
Loa Loa (eye worm)	hypothetical protein	0.0069	0.3117	0.452
Loa Loa (eye worm)	MH2 domain-containing protein	0.014	0.6896	1
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0041	0.1677	0.511
Trypanosoma brucei	DNA polymerase kappa, putative	0.0041	0.1677	0.511
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0054	0.2331	0.2331
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0054	0.2331	0.338
Echinococcus multilocularis	dna polymerase eta	0.0069	0.3117	0.3117
Plasmodium vivax	DNA repair protein REV1, putative	0.0013	0.0173	0.5
Trypanosoma brucei	DNA polymerase kappa, putative	0.0041	0.1677	0.511
Trypanosoma brucei	DNA polymerase kappa, putative	0.0041	0.1677	0.511
Toxoplasma gondii	ImpB/MucB/SamB family protein	0.004	0.1613	1
Brugia malayi	polk-prov protein	0.0013	0.0173	0.0251
Trypanosoma cruzi	DNA polymerase eta, putative	0.0069	0.3117	1
Schistosoma mansoni	hypothetical protein	0.0199	1	1
Plasmodium falciparum	DNA repair protein REV1, putative	0.0013	0.0173	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0054	0.2331	0.2331
Giardia lamblia	DINP protein human, muc B family	0.0041	0.1677	1
Brugia malayi	MH2 domain containing protein	0.014	0.6896	1
Schistosoma mansoni	DNA polymerase eta	0.0069	0.3117	0.3117
Trypanosoma brucei	DNA polymerase kappa, putative	0.0041	0.1677	0.511
Mycobacterium ulcerans	DNA polymerase IV	0.0041	0.1677	1
Echinococcus granulosus	dna polymerase kappa	0.0041	0.1677	0.1677
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0041	0.1677	0.1677
Leishmania major	DNA polymerase eta, putative	0.004	0.1613	0.489
Brugia malayi	ImpB/MucB/SamB family protein	0.0041	0.1677	0.2432
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0041	0.1677	0.511
Trypanosoma brucei	DNA polymerase kappa, putative	0.0041	0.1677	0.511
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0041	0.1677	0.2432
Trypanosoma brucei	DNA polymerase kappa, putative	0.0041	0.1677	0.511
Trypanosoma brucei	DNA polymerase kappa, putative	0.0029	0.1	0.281
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0054	0.2331	0.338
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0054	0.2331	0.2331
Mycobacterium ulcerans	DNA polymerase IV	0.0041	0.1677	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0041	0.1677	0.511
Echinococcus multilocularis	dna polymerase kappa	0.0041	0.1677	0.1677
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0054	0.2331	0.2331
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0041	0.1677	0.5
Leishmania major	DNA polymerase eta, putative	0.0069	0.3117	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0054	0.2331	0.2331
Brugia malayi	ImpB/MucB/SamB family protein	0.0069	0.3117	0.452
Trypanosoma brucei	DNA polymerase eta, putative	0.0069	0.3117	1
Echinococcus multilocularis	geminin	0.0199	1	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0041	0.1677	0.511
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0041	0.1677	0.511
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0041	0.1677	0.1677
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0041	0.1677	0.511
Loa Loa (eye worm)	transcription factor SMAD2	0.014	0.6896	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 4.86 uM	Antiproliferative activity against human HeLa cells after 96 hrs by MTT assay	ChEMBL.	19091579
IC50 (functional)	> 10 uM	Antiproliferative activity against human BGC823 cells after 96 hrs by MTT assay	ChEMBL.	19091579
Inhibition (functional)	= 17.85 %	Antiproliferative activity against human BGC823 cells at 10 uM after 96 hrs by MTT assay	ChEMBL.	19091579
Inhibition (functional)	= 61.69 %	Antiproliferative activity against human HeLa cells at 10 uM after 96 hrs by MTT assay	ChEMBL.	19091579

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	19091579

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: CHEMBL510232

Bibliographic References

No literature references available for this target.

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

Detailed information for compound 1010461