TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 703.818 | Formula: C39H47F2N5O5
H donors: 1 H acceptors: 4 LogP: 5.71 Rotable bonds: 11
Rule of 5 violations (Lipinski): 2
SMILES: COc1cc2c(cc1OCc1nnn(c1)CCCCCOc1ccc3c(c1)CC[C@@H]1[C@@H]3CC[C@]3([C@H]1CC[C@@H]3O)C)N=C[C@H]1N(C2=O)CC(C1)(F)F
InChi: 1S/C39H47F2N5O5/c1-38-13-12-29-28-9-7-27(16-24(28)6-8-30(29)32(38)10-11-36(38)47)50-15-5-3-4-14-45-21-25(43-44-45)22-51-35-18-33-31(17-34(35)49-2)37(48)46-23-39(40,41)19-26(46)20-42-33/h7,9,16-18,20-21,26,29-30,32,36,47H,3-6,8,10-15,19,22-23H2,1-2H3/t26-,29+,30+,32-,36-,38-/m0/s1
InChiKey: COJHIIOBTBTVMC-XNLMPLIFSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

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
Schistosoma mansoni	integrin beta subunit	0.1549	0.5704	1
Loa Loa (eye worm)	integrin alpha pat-2	0.0395	0.1121	0.1121
Toxoplasma gondii	hypothetical protein	0.0116	0.0012	0.002
Leishmania major	glycerol uptake protein, putative	0.0116	0.0012	1
Schistosoma mansoni	leukocyte receptor cluster (lrc) member 4 protein	0.0116	0.0012	0.002
Schistosoma mansoni	o-acyltransferase (membrane bound) domain containing protein	0.0116	0.0012	0.002
Toxoplasma gondii	acyl-CoA:cholesterol acyltransferase alpha ACAT1-alpha	0.0116	0.0012	0.002
Brugia malayi	Trypsin family protein	0.0182	0.0272	0.0272
Toxoplasma gondii	PAN domain-containing protein	0.1608	0.594	1
Schistosoma mansoni	integrin alpha-ps	0.0138	0.0098	0.0172
Echinococcus multilocularis	integrin alpha ps	0.0265	0.0602	0.0826
Loa Loa (eye worm)	MBOAT family protein	0.0116	0.0012	0.0012
Loa Loa (eye worm)	kelch domain-containing protein family protein	0.04	0.1138	0.1138
Schistosoma mansoni	o-acyltransferase (membrane bound) domain containing protein	0.0116	0.0012	0.002
Loa Loa (eye worm)	MBOAT family protein	0.0116	0.0012	0.0012
Echinococcus multilocularis	diacylglycerol O acyltransferase 1	0.0116	0.0012	0.0016
Brugia malayi	MBOAT family protein	0.0116	0.0012	0.0012
Schistosoma mansoni	hypothetical protein	0.0127	0.0054	0.0096
Trypanosoma brucei	glycerol uptake protein, putative	0.0116	0.0012	0.5
Loa Loa (eye worm)	hypothetical protein	0.0182	0.0272	0.0272
Loa Loa (eye worm)	hypothetical protein	0.0127	0.0054	0.0054
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0182	0.0272	0.0476
Brugia malayi	MBOAT family protein	0.0116	0.0012	0.0012
Plasmodium falciparum	diacylglycerol O-acyltransferase	0.0116	0.0012	1
Echinococcus multilocularis	Membrane bound O acyl transferase, MBOAT	0.0116	0.0012	0.0016
Entamoeba histolytica	membrane-bound O-acyltransferase (MBOAT ) family protein	0.0116	0.0012	0.5
Echinococcus multilocularis	lysophospholipid acyltransferase 7	0.0116	0.0012	0.0016
Loa Loa (eye worm)	hypothetical protein	0.0123	0.0037	0.0037
Echinococcus multilocularis	protein cysteine N palmitoyltransferase	0.0116	0.0012	0.0016
Onchocerca volvulus		0.0744	0.2506	1
Toxoplasma gondii	acyl-CoA:diacylglycerol acyltransferase 1-related enzyme	0.0116	0.0012	0.002
Echinococcus multilocularis	fibrillin 1	0.0171	0.0228	0.0313
Echinococcus multilocularis	o acyltransferase (membrane bound) domain	0.0116	0.0012	0.0016
Leishmania major	glycerol uptake protein, putative	0.0116	0.0012	1
Schistosoma mansoni	o-acyltransferase (membrane bound) domain containing protein	0.0116	0.0012	0.002
Brugia malayi	Integrin alpha pat-2 precursor	0.0395	0.1121	0.1121
Echinococcus granulosus	sterol O acyltransferase 1	0.119	0.4276	0.5864
Trypanosoma cruzi	GUP1, putative	0.0116	0.0012	1
Leishmania major	hypothetical protein, conserved	0.0116	0.0012	1
Echinococcus multilocularis	o acyltransferase (membrane bound) domain	0.0116	0.0012	0.0016
Plasmodium vivax	diacylglycerol O-acyltransferase, putative	0.0116	0.0012	1
Loa Loa (eye worm)	hypothetical protein	0.0182	0.0272	0.0272
Treponema pallidum	alginate O-acetylation protein (algI)	0.0116	0.0012	0.5
Brugia malayi	Transmembrane cell adhesion receptor mua-3 precursor, putative	0.0123	0.0037	0.0037
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0182	0.0272	0.0476
Leishmania major	glycerol uptake protein, putative	0.0116	0.0012	1
Echinococcus multilocularis	integrin alpha ps	0.0127	0.0054	0.0075
Echinococcus multilocularis	membrane bound acyltransferase:hhat	0.0116	0.0012	0.0016
Echinococcus granulosus	lysophospholipid acyltransferase 7	0.0116	0.0012	0.0016
Echinococcus granulosus	integrin alpha ps	0.0265	0.0602	0.0826
Brugia malayi	Integrin alpha cytoplasmic region family protein	0.0127	0.0054	0.0054
Loa Loa (eye worm)	hhat protein	0.0116	0.0012	0.0012
Echinococcus granulosus	diacylglycerol O acyltransferase 1	0.0116	0.0012	0.0016
Echinococcus granulosus	o acyltransferase membrane bound domain	0.0116	0.0012	0.0016
Trichomonas vaginalis	conserved hypothetical protein	0.0116	0.0012	0.5
Brugia malayi	MBOAT family protein	0.0116	0.0012	0.0012
Entamoeba histolytica	membrane-bound O-acyltransferase (MBOAT ) family protein	0.0116	0.0012	0.5
Brugia malayi	diacylglycerol acyltransferase	0.0116	0.0012	0.0012
Toxoplasma gondii	PAN domain-containing protein	0.1608	0.594	1
Loa Loa (eye worm)	hypothetical protein	0.0127	0.0054	0.0054
Echinococcus multilocularis	integrin alpha ps	0.0265	0.0602	0.0826
Echinococcus multilocularis	integrin beta 2	0.1949	0.7291	1
Trypanosoma cruzi	glycerol uptake protein, putative	0.0116	0.0012	1
Echinococcus multilocularis	sterol O acyltransferase 1	0.119	0.4276	0.5864
Loa Loa (eye worm)	membrane bound O-acyltransferase domain containing 1	0.0116	0.0012	0.0012
Trichomonas vaginalis	conserved hypothetical protein	0.0116	0.0012	0.5
Brugia malayi	hypothetical protein	0.04	0.1138	0.1138
Trichomonas vaginalis	transmembrane protein nessy, putative	0.0116	0.0012	0.5
Loa Loa (eye worm)	hypothetical protein	0.1073	0.3814	0.3814
Loa Loa (eye worm)	hypothetical protein	0.013	0.0068	0.0068
Brugia malayi	Hhat protein	0.0116	0.0012	0.0012
Echinococcus granulosus	integrin beta 2	0.1949	0.7291	1
Brugia malayi	MBOAT family protein	0.0116	0.0012	0.0012
Brugia malayi	MBOAT family protein	0.0116	0.0012	0.0012
Onchocerca volvulus		0.0116	0.0012	0.0046
Trichomonas vaginalis	conserved hypothetical protein	0.0116	0.0012	0.5
Loa Loa (eye worm)	hhat protein	0.0116	0.0012	0.0012
Brugia malayi	Kelch motif family protein	0.04	0.1138	0.1138
Echinococcus granulosus	protein cysteine N palmitoyltransferase	0.0116	0.0012	0.0016
Leishmania major	glycerol uptake protein, putative	0.0116	0.0012	1
Loa Loa (eye worm)	hypothetical protein	0.0116	0.0012	0.0012
Echinococcus granulosus	integrin alpha 3	0.0257	0.0573	0.0785
Entamoeba histolytica	hypothetical protein, conserved	0.0116	0.0012	0.5
Trypanosoma cruzi	glycerol uptake protein, putative	0.0116	0.0012	1
Onchocerca volvulus		0.0123	0.0037	0.0147
Schistosoma mansoni	sterol O-acyltransferase 1	0.119	0.4276	0.7497
Trypanosoma brucei	glycerol uptake protein, putative	0.0116	0.0012	0.5
Schistosoma mansoni	hypothetical protein	0.0116	0.0012	0.002
Loa Loa (eye worm)	hypothetical protein	0.0138	0.0098	0.0098
Trypanosoma cruzi	GUP1, putative	0.0116	0.0012	1
Echinococcus multilocularis	integrin alpha 3	0.0257	0.0573	0.0785
Echinococcus granulosus	o acyltransferase membrane bound domain	0.0116	0.0012	0.0016
Loa Loa (eye worm)	hypothetical protein	0.04	0.1138	0.1138
Trichomonas vaginalis	porcupine, putative	0.0116	0.0012	0.5
Schistosoma mansoni	zinc finger protein	0.0116	0.0012	0.002
Schistosoma mansoni	diacylglycerol O-acyltransferase 1	0.0116	0.0012	0.002
Schistosoma mansoni	integrin alpha-ps	0.0265	0.0602	0.1056
Entamoeba histolytica	membrane-bound O-acyltransferase (MBOAT ) family protein	0.0116	0.0012	0.5
Loa Loa (eye worm)	hypothetical protein	0.0116	0.0012	0.0012
Schistosoma mansoni	integrin alpha	0.0395	0.1121	0.1965
Schistosoma mansoni	membrane-bound acyltransferase/hhat	0.0116	0.0012	0.002
Loa Loa (eye worm)	hypothetical protein	0.0268	0.0616	0.0616
Entamoeba histolytica	vacuolar protein sorting 26	0.0116	0.0012	0.5
Echinococcus granulosus	membrane bound acyltransferase:hhat	0.0116	0.0012	0.0016
Loa Loa (eye worm)	hypothetical protein	0.0116	0.0012	0.0012
Echinococcus multilocularis	o acyltransferase (membrane bound) domain	0.0116	0.0012	0.0016
Loa Loa (eye worm)	diacylglycerol acyltransferase	0.0116	0.0012	0.0012
Loa Loa (eye worm)	MBOAT family protein	0.0116	0.0012	0.0012
Trypanosoma cruzi	glycerol uptake protein, putative	0.0116	0.0012	1
Onchocerca volvulus		0.0182	0.0272	0.1084
Echinococcus granulosus	Membrane bound O acyl transferase MBOAT	0.0116	0.0012	0.0016
Echinococcus granulosus	integrin alpha ps	0.0127	0.0054	0.0075
Entamoeba histolytica	hypothetical protein	0.0116	0.0012	0.5
Leishmania major	glycerol uptake protein, putative	0.0116	0.0012	1
Loa Loa (eye worm)	hypothetical protein	0.119	0.4276	0.4276
Echinococcus granulosus	o acyltransferase membrane bound domain	0.0116	0.0012	0.0016
Loa Loa (eye worm)	hypothetical protein	0.0123	0.0037	0.0037

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	= 0.74 %	Cell cycle arrest in human MCF7 cells assessed as accumulation at G0 phase using propidium iodide staining at 4 uM after 24 hrs by flow cytometry	ChEMBL.	21459581
Activity (functional)	= 21.8 %	Cell cycle arrest in human MCF7 cells assessed as accumulation at G2/M phase using propidium iodide staining at 4 uM after 24 hrs by flow cytometry	ChEMBL.	21459581
Activity (functional)	= 22.3 %	Cell cycle arrest in human MCF7 cells assessed as accumulation at S phase using propidium iodide staining at 4 uM after 24 hrs by flow cytometry	ChEMBL.	21459581
Activity (functional)	= 55 %	Cell cycle arrest in human MCF7 cells assessed as accumulation at G1 phase using propidium iodide staining at 4 uM after 24 hrs by flow cytometry	ChEMBL.	21459581
GI50 (functional)	= 0.11 uM	Cytotoxicity against human MCF7 cells by sulforhodamine B method	ChEMBL.	21459581
GI50 (functional)	= 0.16 uM	Cytotoxicity against human COLO205 cells by sulforhodamine B method	ChEMBL.	21459581
GI50 (functional)	= 0.17 uM	Cytotoxicity against human A549 cells by sulforhodamine B method	ChEMBL.	21459581
GI50 (functional)	= 0.17 uM	Cytotoxicity against human PC3 cells by sulforhodamine B method	ChEMBL.	21459581
GI50 (functional)	= 0.18 uM	Cytotoxicity against human ZR-75-1 cells by sulforhodamine B method	ChEMBL.	21459581
GI50 (functional)	= 0.19 uM	Cytotoxicity against human HOP62 cells by sulforhodamine B method	ChEMBL.	21459581
GI50 (functional)	= 0.19 uM	Cytotoxicity against human KB cells by sulforhodamine B method	ChEMBL.	21459581
GI50 (functional)	= 1.21 uM	Cytotoxicity against human SiHa cells by sulforhodamine B method	ChEMBL.	21459581
GI50 (functional)	= 1.8 uM	Cytotoxicity against human A2780 cells by sulforhodamine B method	ChEMBL.	21459581

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: CHEMBL1765702

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 1512821