TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 417.522 | Formula: C21H27N3O4S
H donors: 2 H acceptors: 2 LogP: 4.74 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: CC(CONC(=O)NC(C#Cc1cnc(s1)Oc1ccc(cc1)OC(C)C)C)C
InChi: 1S/C21H27N3O4S/c1-14(2)13-26-24-20(25)23-16(5)6-11-19-12-22-21(29-19)28-18-9-7-17(8-10-18)27-15(3)4/h7-10,12,14-16H,13H2,1-5H3,(H2,23,24,25)
InChiKey: KVUVRWPNFFEHSE-UHFFFAOYSA-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
Leishmania major	adenine aminohydrolase	0.2162	1	1
Trypanosoma cruzi	S-adenosylhomocysteine hydrolase, putative	0.0156	0.0545	0.0546
Echinococcus multilocularis	hypothetical protein	0.0098	0.027	0.027
Schistosoma mansoni	calcium/calmodulin-dependent 35-cyclic nucleotide phosphodiesterase	0.0362	0.1514	0.1514
Brugia malayi	DNA polymerase I family protein	0.0098	0.027	0.027
Mycobacterium leprae	Probable adenosine deaminase Add (ADENOSINE AMINOHYDROLASE)	0.2162	1	1
Brugia malayi	Adenosylhomocysteinase	0.0156	0.0545	0.0545
Schistosoma mansoni	hypothetical protein	0.0082	0.0196	0.0196
Entamoeba histolytica	hypothetical protein, conserved	0.0081	0.0192	0.0192
Trypanosoma brucei	DNA repair and recombination helicase protein PIF6	0.0081	0.0192	0.0193
Mycobacterium leprae	Probable purine nucleoside phosphorylase DeoD (INOSINE PHOSPHORYLASE) (PNP)	0.0196	0.0731	0.0731
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.03	0.1222	0.1223
Trypanosoma brucei	DNA polymerase beta thumb, putative	0.0042	0.0008	0.0008
Leishmania major	AMP deaminase, putative	0.216	0.9992	0.9992
Echinococcus multilocularis	tumor protein p63	0.0176	0.0637	0.0637
Loa Loa (eye worm)	hypothetical protein	0.2162	1	1
Onchocerca volvulus	Adenosine deaminase homolog	0.2162	1	1
Loa Loa (eye worm)	adenosylhomocysteinase	0.0156	0.0545	0.0545
Brugia malayi	adenosine monophosphate deaminase	0.216	0.9992	0.9992
Echinococcus multilocularis	ATP dependent DNA helicase PIF1	0.0081	0.0192	0.0192
Echinococcus granulosus	fatty acid amide hydrolase 1	0.0057	0.008	0.008
Echinococcus multilocularis	calcium:calmodulin dependent 3',5' cyclic	0.0362	0.1514	0.1514
Brugia malayi	amidase	0.0057	0.008	0.008
Loa Loa (eye worm)	PDE1B protein	0.0362	0.1514	0.1514
Echinococcus multilocularis	AMP deaminase 2	0.216	0.9992	0.9992
Toxoplasma gondii	AMP deaminase	0.216	0.9992	0.9992
Onchocerca volvulus	AMP deaminase 2 homolog	0.216	0.9992	0.9992
Echinococcus granulosus	fatty acid amide hydrolase 1	0.0057	0.008	0.008
Echinococcus granulosus	adenosylhomocysteinase	0.0156	0.0545	0.0545
Echinococcus multilocularis	adenosine deaminase	0.2162	1	1
Echinococcus multilocularis	fatty acid amide hydrolase 1	0.0057	0.008	0.008
Schistosoma mansoni	purine nucleoside phosphorylase	0.0196	0.0731	0.0731
Trypanosoma brucei	AMP deaminase, putative	0.216	0.9992	1
Trichomonas vaginalis	adenosylhomocysteinase, putative	0.0156	0.0545	0.0545
Entamoeba histolytica	adenosylhomocysteinase, putative	0.0156	0.0545	0.0545
Toxoplasma gondii	Adenosine/AMP deaminase domain-containing protein	0.2162	1	1
Leishmania major	mitochondrial DNA polymerase beta	0.03	0.1222	0.1222
Trypanosoma cruzi	S-adenosylhomocysteine hydrolase, putative	0.0156	0.0545	0.0546
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0042	0.0008	0.0008
Echinococcus granulosus	ATP dependent DNA helicase PIF1	0.0081	0.0192	0.0192
Trypanosoma cruzi	AMP deaminase, putative	0.216	0.9992	1
Loa Loa (eye worm)	hypothetical protein	0.0075	0.0161	0.0161
Mycobacterium tuberculosis	Probable adenosylhomocysteinase SahH (S-adenosyl-L-homocysteine hydrolase) (adohcyase)	0.0156	0.0545	0.0545
Leishmania major	PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative	0.0081	0.0192	0.0192
Echinococcus granulosus	DNA polymerase alpha catalytic subunit	0.0054	0.0065	0.0065
Plasmodium falciparum	adenosine deaminase	0.2162	1	1
Brugia malayi	DNA polymerase alpha catalytic subunit	0.0044	0.0017	0.0017
Brugia malayi	Probable 3',5'-cyclic phosphodiesterase T04D3.3, putative	0.0362	0.1514	0.1514
Echinococcus granulosus	purine nucleoside phosphorylase	0.0196	0.0731	0.0731
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0142	0.0478	0.0478
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0196	0.0731	0.0731
Schistosoma mansoni	adenosylhomocysteinase	0.0156	0.0545	0.0545
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0196	0.0731	0.0731
Toxoplasma gondii	DNA polymerase (pol2) superfamily protein	0.0044	0.0017	0.0017
Trypanosoma brucei	RNA helicase, putative	0.0082	0.0196	0.0197
Trypanosoma cruzi	AMP deaminase 2, putative	0.11	0.4996	0.4999
Mycobacterium tuberculosis	Probable purine nucleoside phosphorylase DeoD (inosine phosphorylase) (PNP)	0.0196	0.0731	0.0731
Echinococcus granulosus	inosine guanosine and xanthosine phosphorylase	0.0155	0.054	0.054
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0196	0.0731	0.0731
Mycobacterium leprae	putative S-adenosyl-L-homocysteine hydrolase SahH	0.0156	0.0545	0.0545
Trypanosoma cruzi	AMP deaminase, putative	0.216	0.9992	1
Schistosoma mansoni	adenosine deaminase	0.2162	1	1
Mycobacterium ulcerans	purine nucleoside phosphorylase	0.0196	0.0731	0.0731
Schistosoma mansoni	adenosine deaminase-related	0.2162	1	1
Leishmania major	mitochondrial DNA polymerase beta-PAK, putative	0.0142	0.0478	0.0478
Treponema pallidum	adenosine deaminase	0.2162	1	1
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.0142	0.0478	0.0478
Onchocerca volvulus		0.11	0.4996	0.4914
Loa Loa (eye worm)	hypothetical protein	0.0098	0.027	0.027
Loa Loa (eye worm)	hypothetical protein	0.1062	0.4814	0.4814
Schistosoma mansoni	purine nucleoside phosphorylase	0.0196	0.0731	0.0731
Mycobacterium tuberculosis	Probable adenosine deaminase Add (adenosine aminohydrolase)	0.2162	1	1
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0196	0.0731	0.0731
Trypanosoma cruzi	DNA repair and recombination helicase protein PIF7, putative	0.0081	0.0192	0.0193
Trypanosoma brucei	mitochondrial DNA polymerase beta	0.03	0.1222	0.1223
Leishmania major	AMP deaminase, putative,amp deaminase-like protein	0.216	0.9992	0.9992
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0051	0.0051	0.0051
Toxoplasma gondii	hypothetical protein	0.0048	0.0037	0.0037
Echinococcus granulosus	AMP deaminase 2	0.216	0.9992	0.9992
Toxoplasma gondii	S-Adenosyl homocysteine hydrolase	0.0156	0.0545	0.0545
Giardia lamblia	Rrm3p helicase	0.0081	0.0192	0.2634
Entamoeba histolytica	adenosine deaminase, putative	0.2162	1	1
Echinococcus granulosus	tumor protein p63	0.0176	0.0637	0.0637
Giardia lamblia	DNA polymerase alpha subunit A	0.0046	0.0026	0.035
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0155	0.054	0.054
Schistosoma mansoni	hypothetical protein	0.0081	0.0192	0.0192
Plasmodium falciparum	AMP deaminase, putative	0.216	0.9992	0.9992
Loa Loa (eye worm)	hypothetical protein	0.0155	0.054	0.054
Trichomonas vaginalis	adenosylhomocysteinase, putative	0.0156	0.0545	0.0545
Trichomonas vaginalis	conserved hypothetical protein	0.0081	0.0192	0.0192
Plasmodium falciparum	adenosylhomocysteinase	0.0156	0.0545	0.0545
Leishmania major	adenosine monophosphate deaminase, putative,AMP deaminase, putative	0.216	0.9992	0.9992
Schistosoma mansoni	DNA polymerase gamma	0.0098	0.027	0.027
Trypanosoma cruzi	adenosine monophosphate deaminase, putative	0.216	0.9992	1
Giardia lamblia	Purine nucleoside phosphorylase lateral transfer candidate	0.0196	0.0731	1
Loa Loa (eye worm)	hypothetical protein	0.106	0.4806	0.4806
Onchocerca volvulus	Purine nucleoside phosphorylase homolog	0.0196	0.0731	0.058
Entamoeba histolytica	DNA repair and recombination protein, putative	0.0081	0.0192	0.0192
Entamoeba histolytica	adenosine deaminase, putative	0.2162	1	1
Trypanosoma brucei	S-adenosylhomocysteine hydrolase, putative	0.0156	0.0545	0.0546
Schistosoma mansoni	fatty-acid amide hydrolase	0.0057	0.008	0.008
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0042	0.0008	0.0008
Leishmania major	AMP deaminase, putative,adenosine monophosphate deaminase-like protein	0.216	0.9992	0.9992
Echinococcus granulosus	DNA polymerase subunit gamma	0.0098	0.027	0.027
Mycobacterium ulcerans	adenosine deaminase	0.2162	1	1
Trichomonas vaginalis	adenosine deaminase, putative	0.2162	1	1
Mycobacterium ulcerans	hypothetical protein	0.0158	0.0553	0.0553
Trypanosoma cruzi	DNA repair and recombination helicase protein PIF7, putative	0.0081	0.0192	0.0193
Trypanosoma brucei	adenosine monophosphate deaminase, putative	0.216	0.9992	1
Loa Loa (eye worm)	hypothetical protein	0.1062	0.4814	0.4814
Entamoeba histolytica	AMP deaminase, putative	0.216	0.9992	0.9992
Echinococcus granulosus	purine nucleoside phosphorylase	0.0196	0.0731	0.0731
Schistosoma mansoni	adenosylhomocysteinase	0.0097	0.0265	0.0265
Plasmodium vivax	adenosine/AMP deaminase, putative	0.216	0.9992	0.9992
Plasmodium vivax	adenosylhomocysteinase(S-adenosyl-L-homocystein e hydrolase), putative	0.0156	0.0545	0.0545
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0196	0.0731	0.0731
Loa Loa (eye worm)	AMP deaminase	0.216	0.9992	0.9992
Trichomonas vaginalis	adenosylhomocysteinase, putative	0.0049	0.004	0.004
Echinococcus multilocularis	DNA polymerase alpha catalytic subunit	0.0054	0.0065	0.0065
Plasmodium vivax	adenosine deaminase, putative	0.2162	1	1
Plasmodium vivax	DNA polymerase alpha, putative	0.0044	0.0017	0.0017
Echinococcus granulosus	purine nucleoside phosphorylase	0.0196	0.0731	0.0731
Echinococcus granulosus	purine nucleoside phosphorylase	0.0196	0.0731	0.0731
Toxoplasma gondii	Adenosine/AMP deaminase domain-containing protein	0.2162	1	1
Schistosoma mansoni	adenosylhomocysteinase	0.0097	0.0265	0.0265
Trypanosoma cruzi	AMP deaminase, putative	0.216	0.9992	1
Schistosoma mansoni	AMP deaminase	0.216	0.9992	0.9992
Echinococcus granulosus	purine nucleoside phosphorylase	0.0196	0.0731	0.0731
Echinococcus granulosus	purine nucleoside phosphorylase	0.0196	0.0731	0.0731
Trypanosoma cruzi	AMP deaminase, putative	0.216	0.9992	1
Echinococcus granulosus	calcium:calmodulin dependent 3'5' cyclic	0.0362	0.1514	0.1514
Echinococcus granulosus	purine nucleoside phosphorylase	0.0196	0.0731	0.0731
Schistosoma mansoni	amidase	0.0057	0.008	0.008
Loa Loa (eye worm)	hypothetical protein	0.0057	0.008	0.008
Trichomonas vaginalis	adenosine deaminase, putative	0.2162	1	1
Trypanosoma brucei	AMP deaminase, putative	0.216	0.9992	1
Chlamydia trachomatis	AMP nucleosidase	0.004	0	0.5
Trypanosoma brucei	DNA repair and recombination helicase protein PIF7	0.0081	0.0192	0.0193
Leishmania major	S-adenosylhomocysteine hydrolase	0.0156	0.0545	0.0545
Trypanosoma cruzi	adenosine monophosphate deaminase-like protein, putative	0.216	0.9992	1
Echinococcus granulosus	purine nucleoside phosphorylase	0.0196	0.0731	0.0731
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0042	0.0008	0.0008
Leishmania major	hypothetical protein, conserved	0.11	0.4996	0.4996
Schistosoma mansoni	DNA polymerase alpha catalytic subunit	0.0054	0.0065	0.0065
Trichomonas vaginalis	purine nucleoside phosphorylase I, putative	0.0196	0.0731	0.0731
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0196	0.0731	0.0731
Toxoplasma gondii	adenosylhomocysteinase, putative	0.0156	0.0545	0.0545
Entamoeba histolytica	AMP deaminase, putative	0.216	0.9992	0.9992
Schistosoma mansoni	adenosylhomocysteinase	0.0097	0.0265	0.0265
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0158	0.0553	0.0553
Leishmania major	PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative	0.0081	0.0192	0.0192
Brugia malayi	purine nucleoside phosphorylase I, inosine and guanosine-specific family protein	0.0196	0.0731	0.0731
Schistosoma mansoni	adenosylhomocysteinase	0.0097	0.0265	0.0265
Trypanosoma brucei	AMP deaminase, putative	0.216	0.9992	1
Loa Loa (eye worm)	hypothetical protein	0.11	0.4996	0.4996
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.03	0.1222	0.1223
Mycobacterium ulcerans	S-adenosyl-L-homocysteine hydrolase	0.0156	0.0545	0.0545
Loa Loa (eye worm)	hypothetical protein	0.1062	0.4814	0.4814
Trypanosoma cruzi	AMP deaminase, putative	0.216	0.9992	1
Echinococcus multilocularis	adenosylhomocysteinase	0.0156	0.0545	0.0545
Trypanosoma cruzi	DNA repair and recombination helicase protein PIF6, putative	0.0081	0.0192	0.0193
Echinococcus multilocularis	fatty acid amide hydrolase 1	0.0057	0.008	0.008
Loa Loa (eye worm)	hypothetical protein	0.1062	0.4814	0.4814
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0155	0.054	0.054
Echinococcus granulosus	adenosine deaminase	0.2162	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 20.49 uM	Inhibition of ACC2	ChEMBL.	17234407
IC50 (binding)	= 20.49 uM	Inhibition of ACC2	ChEMBL.	17234407
IC50 (binding)	> 30 uM	Inhibition of ACC1	ChEMBL.	17234407
IC50 (binding)	> 30 uM	Inhibition of ACC1	ChEMBL.	17234407

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: CHEMBL247803

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 460158