TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 423.531 | Formula: C22H25N5O2S
H donors: 2 H acceptors: 4 LogP: 3.14 Rotable bonds: 11
Rule of 5 violations (Lipinski): 1
SMILES: CCC(=O)c1ccc(cc1)NC(=O)CSc1nnc(n1CC)CNc1ccccc1
InChi: 1S/C22H25N5O2S/c1-3-19(28)16-10-12-18(13-11-16)24-21(29)15-30-22-26-25-20(27(22)4-2)14-23-17-8-6-5-7-9-17/h5-13,23H,3-4,14-15H2,1-2H3,(H,24,29)
InChiKey: TZBLNDUAZKGOLI-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

Species	Target name	Source	Bibliographic reference
Homo sapiens	solute carrier family 27 (fatty acid transporter), member 1	Starlite/ChEMBL	References
Mus musculus	solute carrier family 27 (fatty acid transporter), member 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Leishmania braziliensis	fatty acid transporter protein-like protein	Get druggable targets OG5_127399	All targets in OG5_127399
Echinococcus granulosus	long chain fatty acid transport protein 4	Get druggable targets OG5_127399	All targets in OG5_127399
Leishmania infantum	fatty acid transporter protein-like protein	Get druggable targets OG5_127399	All targets in OG5_127399
Candida albicans	similar to S. cerevisiae FAT1 (YBR041W) fatty acid transporter and very long-chain fatty acyl-CoA synthetase	Get druggable targets OG5_127399	All targets in OG5_127399
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD6 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	Get druggable targets OG5_127399	All targets in OG5_127399
Leishmania mexicana	fatty acid transporter protein-like protein	Get druggable targets OG5_127399	All targets in OG5_127399
Leishmania major	fatty acid transporter protein-like protein	Get druggable targets OG5_127399	All targets in OG5_127399
Schistosoma japonicum	ko:K08745 solute carrier family 27 (fatty acid transporter), member 1, putative	Get druggable targets OG5_127399	All targets in OG5_127399
Trypanosoma cruzi	fatty acid transporter protein-like, putative	Get druggable targets OG5_127399	All targets in OG5_127399
Schistosoma japonicum	Long-chain fatty acid transport protein 4, putative	Get druggable targets OG5_127399	All targets in OG5_127399
Leishmania donovani	fatty acid transporter protein-like protein	Get druggable targets OG5_127399	All targets in OG5_127399
Schistosoma mansoni	FFA transport protein	Get druggable targets OG5_127399	All targets in OG5_127399
Echinococcus multilocularis	long chain fatty acid transport protein 4	Get druggable targets OG5_127399	All targets in OG5_127399
Trypanosoma cruzi	fatty acid transporter protein-like, putative	Get druggable targets OG5_127399	All targets in OG5_127399
Loa Loa (eye worm)	AMP-binding enzyme family protein	Get druggable targets OG5_127399	All targets in OG5_127399
Mycobacterium ulcerans	long-chain-acyl-CoA synthetase	Get druggable targets OG5_127399	All targets in OG5_127399
Brugia malayi	AMP-binding enzyme family protein	Get druggable targets OG5_127399	All targets in OG5_127399
Mycobacterium leprae	possible long-chain acyl-CoA synthase	Get druggable targets OG5_127399	All targets in OG5_127399
Candida albicans	similar to S. cerevisiae FAT1 (YBR041W) fatty acid transporter and very long-chain fatty acyl-CoA synthetase	Get druggable targets OG5_127399	All targets in OG5_127399

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Mycobacterium tuberculosis	Peptide synthetase MbtE (peptide synthase)	solute carrier family 27 (fatty acid transporter), member 1	646 aa	552 aa	22.8 %
Mycobacterium tuberculosis	P-hydroxybenzoyl-AMP ligase FadD22	solute carrier family 27 (fatty acid transporter), member 1	646 aa	519 aa	20.4 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Onchocerca volvulus		0.001	0.0131	1
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0018	0.0489	0.5
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0018	0.0489	0.0375
Schistosoma mansoni	hypothetical protein	0.0015	0.0358	0.0256
Trypanosoma cruzi	fatty acid transporter protein-like, putative	0.0224	0.9676	1
Loa Loa (eye worm)	hypothetical protein	0.001	0.0131	0.0018
Schistosoma mansoni	FFA transport protein	0.0224	0.9676	1
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0018	0.0489	0.038
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0018	0.0489	0.5
Brugia malayi	oxidoreductase, short chain dehydrogenase/reductase family protein	0.001	0.0131	0.0018
Schistosoma mansoni	hypothetical protein	0.0015	0.0358	0.0256
Onchocerca volvulus		0.001	0.0131	1
Brugia malayi	AMP-binding enzyme family protein	0.001	0.0131	0.0018
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0018	0.0489	1
Loa Loa (eye worm)	oxidoreductase	0.001	0.0131	0.0018
Schistosoma mansoni	acetyl-CoA synthetase	0.001	0.0131	0.0018
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.001	0.0131	0.0137
Leishmania major	fatty acid transporter protein-like protein	0.0221	0.9546	1
Loa Loa (eye worm)	AMP-binding enzyme family protein	0.0231	1	1
Onchocerca volvulus		0.001	0.0131	1
Trypanosoma cruzi	fatty acid transporter protein-like, putative	0.0224	0.9676	1
Schistosoma mansoni	hypothetical protein	0.0033	0.1149	0.1083
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0018	0.0489	0.5
Brugia malayi	Latrophilin receptor protein 2	0.0015	0.0358	0.0248
Mycobacterium leprae	possible long-chain acyl-CoA synthase	0.0221	0.9546	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0033	0.1149	0.1047
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0015	0.0358	0.0256
Schistosoma mansoni	hypothetical protein	0.0015	0.0358	0.0256
Loa Loa (eye worm)	hypothetical protein	0.0033	0.1149	0.1047
Trichomonas vaginalis	ap endonuclease, putative	0.0018	0.0489	1
Echinococcus multilocularis	long chain fatty acid transport protein 4	0.0224	0.9676	1
Mycobacterium tuberculosis	Peptide synthetase MbtF (peptide synthase)	0.001	0.0131	0.0137
Mycobacterium tuberculosis	Fatty-acid-CoA synthetase FadD17 (fatty-acid-CoA synthase) (fatty-acid-CoA ligase)	0.001	0.0131	0.0137
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0015	0.0358	0.0248
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0018	0.0489	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD8 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.001	0.0131	0.0137
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0015	0.0358	0.0256
Brugia malayi	AMP-binding enzyme family protein	0.001	0.0131	0.0018
Brugia malayi	AMP-binding enzyme family protein	0.001	0.0131	0.0018
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0018	0.0489	0.0363
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0015	0.0358	0.0256
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0018	0.0489	0.0393
Mycobacterium tuberculosis	P-hydroxybenzoyl-AMP ligase FadD22	0.001	0.0131	0.0137
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0018	0.0489	0.038
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD6 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0221	0.9546	1
Schistosoma mansoni	ap endonuclease	0.0018	0.0489	0.0393
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0048	0.183	0.1737
Loa Loa (eye worm)	AMP-binding enzyme family protein	0.001	0.0131	0.0018
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0015	0.0358	0.0248
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0358	0.0248
Brugia malayi	exodeoxyribonuclease III family protein	0.0018	0.0489	0.038
Mycobacterium tuberculosis	Possible fatty-acid-CoA ligase FadD1 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.001	0.0131	0.0137
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0015	0.0358	0.0256
Mycobacterium tuberculosis	Peptide synthetase MbtE (peptide synthase)	0.001	0.0131	0.0137
Echinococcus multilocularis	acetyl coenzyme A synthetase, cytoplasmic	0.001	0.0131	0.0018
Mycobacterium tuberculosis	Possible fatty-acid-CoA ligase FadD10 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.001	0.0131	0.0137
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0018	0.0489	0.0393
Toxoplasma gondii	exonuclease III APE	0.0018	0.0489	1
Echinococcus multilocularis	GPCR, family 2	0.0015	0.0358	0.0256
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0018	0.0489	1
Echinococcus granulosus	acetyl coenzyme A synthetase cytoplasmic	0.001	0.0131	0.0018
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.001	0.0131	0.0137
Mycobacterium ulcerans	long-chain-acyl-CoA synthetase	0.0231	1	1
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0018	0.0489	0.0375
Echinococcus granulosus	long chain fatty acid transport protein 4	0.0224	0.9676	1
Mycobacterium tuberculosis	Bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ArCP synthetase	0.001	0.0131	0.0137
Mycobacterium tuberculosis	Probable peptide synthetase Nrp (peptide synthase)	0.001	0.0131	0.0137
Onchocerca volvulus		0.001	0.0131	1
Mycobacterium tuberculosis	Probable medium chain fatty-acid-CoA ligase FadD14 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.001	0.0131	0.0137
Echinococcus granulosus	GPCR family 2	0.0015	0.0358	0.0256
Loa Loa (eye worm)	hypothetical protein	0.0048	0.183	0.1737
Mycobacterium tuberculosis	Phenyloxazoline synthase MbtB (phenyloxazoline synthetase)	0.001	0.0131	0.0137
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0048	0.183	0.1737
Schistosoma mansoni	ap endonuclease	0.0018	0.0489	0.0393
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0018	0.0489	0.0512
Loa Loa (eye worm)	hypothetical protein	0.001	0.0131	0.0018
Brugia malayi	AMP-binding enzyme family protein	0.001	0.0131	0.0018
Onchocerca volvulus		0.001	0.0131	1
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0018	0.0489	1
Loa Loa (eye worm)	hypothetical protein	0.001	0.0131	0.0018
Brugia malayi	AMP-binding enzyme family protein	0.001	0.0131	0.0018
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0048	0.183	0.1737
Trichomonas vaginalis	ap endonuclease, putative	0.0018	0.0489	1
Loa Loa (eye worm)	hypothetical protein	0.001	0.0131	0.0018
Brugia malayi	acetyl-Coenzyme A synthetase 2	0.001	0.0131	0.0018
Loa Loa (eye worm)	hypothetical protein	0.001	0.0131	0.0018
Brugia malayi	AMP-binding enzyme family protein	0.001	0.0131	0.0018
Schistosoma mansoni	hypothetical protein	0.0015	0.0358	0.0256

Activities

Activity type	Activity value	Assay description	Source	Reference
Drug metabolism (ADMET)		Drug metabolism in iv dosed mouse assessed as 2-(4-ethyl-5-((phenylamino)methyl)-4H-1,2,4-triazol-3-ylthio)acetic acid formation after 5 mins by LC/MS/MS analysis	ChEMBL.	22749869
Drug metabolism (ADMET)		Drug metabolism in iv dosed mouse assessed as 2-(4-ethyl-5-((phenylamino)methyl)-4H-1,2,4-triazol-3-ylthio)-N-(4-(1-hydroxypropyl)phenyl)acetamide formation after 5 mins by LC/MS/MS analysis	ChEMBL.	22749869
IC50 (binding)	= 0.4 uM	Inhibition of human recombinant FATP1 acyl-coA synthetase activity using [14C]oleic acid as substrate	ChEMBL.	22749869
IC50 (binding)	= 1 uM	Inhibition of mouse recombinant FATP1 acyl-coA synthetase activity using [14C]oleic acid as substrate	ChEMBL.	22749869

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: CHEMBL2058091

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 1664371