TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 468.417 | Formula: C18H18F6N4O2S
H donors: 2 H acceptors: 3 LogP: 3.51 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: CNC(=O)c1cccc(c1)N1CCN(CC1)c1ncc(s1)C(C(F)(F)F)(C(F)(F)F)O
InChi: 1S/C18H18F6N4O2S/c1-25-14(29)11-3-2-4-12(9-11)27-5-7-28(8-6-27)15-26-10-13(31-15)16(30,17(19,20)21)18(22,23)24/h2-4,9-10,30H,5-8H2,1H3,(H,25,29)
InChiKey: DHPARRIJDRPUNH-UHFFFAOYSA-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

Species	Target name	Source	Bibliographic reference
Mus musculus	malonyl-CoA decarboxylase	Starlite/ChEMBL	References
Homo sapiens	malonyl-CoA decarboxylase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Wolbachia endosymbiont of Brugia malayi	malonyl-CoA decarboxylase	Get druggable targets OG5_131397	All targets in OG5_131397
Leishmania donovani	malonyl-coa decarboxylase-like protein	Get druggable targets OG5_131397	All targets in OG5_131397
Trypanosoma congolense	malonyl-CoA decarboxylase, mitochondrial precursor, putative	Get druggable targets OG5_131397	All targets in OG5_131397
Trypanosoma brucei	malonyl-CoA decarboxylase, mitochondrial precursor, putative	Get druggable targets OG5_131397	All targets in OG5_131397
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131397	All targets in OG5_131397
Leishmania infantum	malonyl-coa decarboxylase-like protein	Get druggable targets OG5_131397	All targets in OG5_131397
Leishmania major	malonyl-coa decarboxylase-like protein	Get druggable targets OG5_131397	All targets in OG5_131397
Trypanosoma cruzi	malonyl-CoA decarboxylase, mitochondrial precursor, putative	Get druggable targets OG5_131397	All targets in OG5_131397
Leishmania braziliensis	malonyl-coa decarboxylase-like protein	Get druggable targets OG5_131397	All targets in OG5_131397
Leishmania mexicana	malonyl-coa decarboxylase-like protein	Get druggable targets OG5_131397	All targets in OG5_131397
Trypanosoma brucei gambiense	malonyl-CoA decarboxylase, mitochondrial precursor, putative	Get druggable targets OG5_131397	All targets in OG5_131397
Brugia malayi	putative malonyl-CoA decarboxylase	Get druggable targets OG5_131397	All targets in OG5_131397
Trypanosoma cruzi	malonyl-CoA decarboxylase, mitochondrial precursor, putative	Get druggable targets OG5_131397	All targets in OG5_131397

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
Trichomonas vaginalis	D-aminoacylase, putative	0.0038	0.023	0.8971
Mycobacterium tuberculosis	Probable lipase LipE	0.0038	0.023	0.0993
Trypanosoma cruzi	hypothetical protein, conserved	0.0038	0.023	0.0599
Trichomonas vaginalis	D-aminoacylase, putative	0.0038	0.023	0.8971
Echinococcus granulosus	ubiquitin specific protease 41	0.0041	0.0253	0.1519
Mycobacterium tuberculosis	Probable esterase LipL	0.0038	0.023	0.0993
Trichomonas vaginalis	penicillin-binding protein, putative	0.0038	0.023	0.8971
Entamoeba histolytica	hypothetical protein	0.0038	0.0229	0.8958
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0017	0.0018	0.0106
Schistosoma mansoni	ap endonuclease	0.0019	0.003	0.018
Echinococcus multilocularis	GPCR, family 2	0.0017	0.0018	0.0106
Loa Loa (eye worm)	hypothetical protein	0.0038	0.023	0.023
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0395	0.0395
Leishmania major	malonyl-coa decarboxylase-like protein	0.0396	0.3834	1
Echinococcus granulosus	Peptidase C19 ubiquitin carboxyl terminal hydrolase 2	0.0041	0.0253	0.1519
Trypanosoma cruzi	malonyl-CoA decarboxylase, mitochondrial precursor, putative	0.0396	0.3834	1
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0019	0.003	0.1302
Schistosoma mansoni	ubiquitin-specific peptidase 2 (C19 family)	0.0041	0.0253	0.1519
Trypanosoma cruzi	ubiquitin carboxyl-terminal hydrolase, putative	0.0041	0.0253	0.0659
Loa Loa (eye worm)	hypothetical protein	0.0038	0.023	0.023
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0055	0.0395	0.0395
Brugia malayi	beta-lactamase	0.0038	0.023	0.023
Echinococcus multilocularis	geminin	0.0181	0.1664	1
Echinococcus granulosus	beta LACTamase domain containing family member	0.0038	0.023	0.1381
Brugia malayi	hypothetical protein	0.0038	0.0229	0.0229
Trypanosoma cruzi	hypothetical protein, conserved	0.0038	0.023	0.0599
Brugia malayi	beta-lactamase family protein	0.0038	0.023	0.023
Entamoeba histolytica	hypothetical protein	0.0038	0.0229	0.8958
Loa Loa (eye worm)	hypothetical protein	0.0038	0.023	0.023
Onchocerca volvulus		0.0038	0.023	0.5
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0038	0.023	0.023
Toxoplasma gondii	ABC1 family protein	0.0038	0.023	1
Leishmania major	hypothetical protein, conserved	0.0038	0.023	0.0599
Wolbachia endosymbiont of Brugia malayi	malonyl-CoA decarboxylase	0.1008	1	1
Mycobacterium tuberculosis	Conserved protein	0.0038	0.023	0.0993
Loa Loa (eye worm)	hypothetical protein	0.0038	0.023	0.023
Schistosoma mansoni	hypothetical protein	0.0017	0.0018	0.0106
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0038	0.023	0.0993
Trichomonas vaginalis	D-aminoacylase, putative	0.0038	0.023	0.8971
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0019	0.003	0.018
Brugia malayi	Latrophilin receptor protein 2	0.0017	0.0018	0.0018
Giardia lamblia	Ubiquitin carboxyl-terminal hydrolase 4	0.0041	0.0253	1
Mycobacterium tuberculosis	Conserved protein	0.0038	0.023	0.0993
Schistosoma mansoni	ap endonuclease	0.0019	0.003	0.018
Trichomonas vaginalis	conserved hypothetical protein	0.0041	0.0253	1
Loa Loa (eye worm)	hypothetical protein	0.0038	0.023	0.023
Brugia malayi	exodeoxyribonuclease III family protein	0.0019	0.003	0.003
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0038	0.023	0.1381
Onchocerca volvulus		0.0038	0.023	0.5
Plasmodium vivax	hypothetical protein, conserved	0.0038	0.023	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0055	0.0395	0.0395
Schistosoma mansoni	hypothetical protein	0.0017	0.0018	0.0106
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0038	0.023	0.0993
Trypanosoma brucei	malonyl-CoA decarboxylase, mitochondrial precursor, putative	0.0396	0.3834	1
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0253	0.0253
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0019	0.003	0.003
Mycobacterium ulcerans	esterase/lipase LipP	0.0038	0.023	1
Echinococcus granulosus	geminin	0.0181	0.1664	1
Trypanosoma cruzi	malonyl-CoA decarboxylase, mitochondrial precursor, putative	0.0396	0.3834	1
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0038	0.0229	0.1379
Entamoeba histolytica	hypothetical protein	0.0038	0.0229	0.8958
Trichomonas vaginalis	Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase	0.0041	0.0253	1
Mycobacterium ulcerans	hypothetical protein	0.0038	0.023	1
Mycobacterium tuberculosis	Probable lipase LipD	0.0038	0.023	0.0993
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0038	0.023	0.023
Loa Loa (eye worm)	beta-lactamase	0.0038	0.023	0.023
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0038	0.023	0.0993
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0038	0.023	1
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0018	0.0018
Mycobacterium leprae	conserved hypothetical protein	0.0038	0.023	0.5
Onchocerca volvulus		0.0038	0.023	0.5
Loa Loa (eye worm)	hypothetical protein	0.1008	1	1
Leishmania major	ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative	0.0041	0.0253	0.0659
Echinococcus multilocularis	ubiquitin specific protease 41	0.0041	0.0253	0.1519
Mycobacterium tuberculosis	Probable hydrolase	0.0038	0.023	0.0993
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0019	0.003	0.0078
Entamoeba histolytica	hypothetical protein	0.0038	0.0229	0.8958
Brugia malayi	beta-lactamase family protein	0.0038	0.023	0.023
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0245	0.2315	1
Trichomonas vaginalis	esterase, putative	0.0038	0.023	0.8971
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0038	0.0229	0.1379
Echinococcus granulosus	ubiquitin carboxyl terminal hydrolase 8	0.0041	0.0253	0.1519
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0019	0.003	0.0129
Trypanosoma cruzi	ubiquitin carboxyl-terminal hydrolase, putative	0.0041	0.0253	0.0659
Trichomonas vaginalis	penicillin-binding protein, putative	0.0038	0.023	0.8971
Mycobacterium tuberculosis	Conserved protein	0.0038	0.023	0.0993
Trypanosoma brucei	hypothetical protein, conserved	0.0038	0.023	0.0599
Entamoeba histolytica	ubiquitin carboxyl-terminal hydrolase domain containing protein	0.0041	0.0253	1
Mycobacterium leprae	Probable lipase LipE	0.0038	0.023	0.5
Schistosoma mansoni	hypothetical protein	0.0017	0.0018	0.0106
Schistosoma mansoni	hypothetical protein	0.0037	0.022	0.1325
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0019	0.003	0.0078
Echinococcus multilocularis	Peptidase C19, ubiquitin carboxyl terminal hydrolase 2	0.0041	0.0253	0.1519
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0019	0.003	0.0078
Brugia malayi	Ubiquitin carboxyl-terminal hydrolase family protein	0.0041	0.0253	0.0253
Schistosoma mansoni	hypothetical protein	0.0038	0.0229	0.1379
Schistosoma mansoni	hypothetical protein	0.0181	0.1664	1
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0017	0.0018	0.0106
Loa Loa (eye worm)	hypothetical protein	0.0038	0.023	0.023
Mycobacterium ulcerans	lipase LipD	0.0038	0.023	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0055	0.0395	0.0395
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0019	0.003	0.018
Schistosoma mansoni	hypothetical protein	0.0017	0.0018	0.0106
Trichomonas vaginalis	Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase	0.0041	0.0253	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0037	0.022	0.022
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0019	0.003	0.0078
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0017	0.0018	0.0106
Echinococcus granulosus	GPCR family 2	0.0017	0.0018	0.0106
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0017	0.0018	0.0018
Schistosoma mansoni	transcription factor LCR-F1	0.0038	0.0229	0.1379
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0019	0.003	0.5
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0017	0.0018	0.0018
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0017	0.0018	0.0106
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0019	0.003	1
Mycobacterium ulcerans	beta-lactamase	0.0038	0.023	1
Schistosoma mansoni	ubiquitin-specific peptidase 8 (C19 family)	0.0041	0.0253	0.1519
Schistosoma mansoni	hypothetical protein	0.0181	0.1664	1
Toxoplasma gondii	exonuclease III APE	0.0019	0.003	0.1302
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0038	0.023	0.1381
Loa Loa (eye worm)	hypothetical protein	0.0037	0.022	0.022
Echinococcus multilocularis	ubiquitin carboxyl terminal hydrolase 8	0.0041	0.0253	0.1519
Trypanosoma brucei	ubiquitin carboxyl-terminal hydrolase, putative	0.0041	0.0253	0.0659
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0038	0.023	0.1381

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	= -12.4 %	Antiobesity activity in C57B6N mouse assessed as change in chronic food intake at 100 mg/kg, po	ChEMBL.	20832306
Activity (functional)	= -2.1 %	Antiobesity activity in C57B6N mouse assessed as change in body weight at 30 mg/kg, po	ChEMBL.	20832306
Activity (functional)	= -1.3 %	Antiobesity activity in C57B6N mouse assessed as change in chronic food intake at 30 mg/kg, po	ChEMBL.	20832306
Activity (functional)	= 20 %	Antiobesity activity in C57B6N mouse assessed as change in body weight at 100 mg/kg, po	ChEMBL.	20832306
Activity (functional)	= 30 %	Antidiabetic activity in C57B6N mouse assessed as blood glucose correction at 30 mg/kg, po	ChEMBL.	20832306
Activity (functional)	= 65 %	Antiobesity activity in C57B6N mouse assessed as change in hyphalamic malonyl-coA level at 30 mg/kg, po	ChEMBL.	20832306
Activity (functional)	= 65 %	Antidiabetic activity in C57B6N mouse assessed as decrease in beta-hydroxybutyrate at 30 mg/kg, po	ChEMBL.	20832306
Activity (functional)	= 186 %	Antiobesity activity in C57B6N mouse assessed as change in hyphalamic malonyl-coA level at 100 mg/kg, po	ChEMBL.	20832306
EC50 (binding)	= 630 nM	Inhibition of MCD in mouse hepatocytes by whole cell assay	ChEMBL.	20832306
IC50 (binding)	= 2.3 nM	Inhibition of human MCD	ChEMBL.	20832306

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: CHEMBL1258936

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 1256735