TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 355.411 | Formula: C18H17N3O3S
H donors: 1 H acceptors: 4 LogP: 3.09 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: COC(=O)CSc1nnc(n1Cc1ccccc1)c1ccccc1O
InChi: 1S/C18H17N3O3S/c1-24-16(23)12-25-18-20-19-17(14-9-5-6-10-15(14)22)21(18)11-13-7-3-2-4-8-13/h2-10,22H,11-12H2,1H3
InChiKey: XMAUGNDRSGSXCW-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
Homo sapiens	carboxypeptidase B1 (tissue)	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Echinococcus multilocularis	subfamily M14A unassigned peptidase	carboxypeptidase B1 (tissue)	417 aa	421 aa	30.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Entamoeba histolytica	hypothetical protein	0.0097	0.1286	0.1277
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0251	0.0824
Leishmania major	fatty acid transporter protein-like protein	0.0183	0.2667	1
Leishmania major	protein kinase, putative	0.0066	0.0782	0.2903
Trypanosoma cruzi	CMGC/DYRK protein kinase, putative	0.0097	0.1286	0.4701
Onchocerca volvulus	Subfamily M14A unassigned peptidase homolog	0.0068	0.0818	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0049	0.05	0.1675
Plasmodium falciparum	acyl-CoA synthetase	0.0022	0.0075	0.0829
Loa Loa (eye worm)	hypothetical protein	0.0049	0.05	0.1675
Echinococcus multilocularis		0.0065	0.0766	0.2783
Mycobacterium leprae	possible long-chain acyl-CoA synthase	0.0183	0.2667	0.5354
Trypanosoma cruzi	CMGC/DYRK protein kinase, putative	0.0097	0.1286	0.4701
Brugia malayi	hypothetical protein	0.0027	0.0156	0.0534
Echinococcus granulosus	dual specificity protein kinase clk2	0.0066	0.0782	0.2843
Schistosoma mansoni	tar DNA-binding protein	0.0071	0.0863	0.3139
Schistosoma mansoni	tar DNA-binding protein	0.0071	0.0863	0.3139
Trypanosoma brucei	CMGC/DYRK protein kinase, putative	0.0097	0.1286	1
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.0311	0.4739	1
Loa Loa (eye worm)	hypothetical protein	0.0096	0.127	0.4315
Schistosoma mansoni	tar DNA-binding protein	0.0071	0.0863	0.3139
Entamoeba histolytica	protein kinase, putative	0.0097	0.1286	0.1277
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0035	0.028	0.027
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0049	0.05	0.1706
Onchocerca volvulus		0.0068	0.0818	1
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0022	0.0075	0.0135
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0035	0.028	0.057
Mycobacterium ulcerans	acyl-CoA synthetase	0.0035	0.028	0.057
Loa Loa (eye worm)	hypothetical protein	0.0035	0.028	0.0923
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0022	0.0075	0.0135
Plasmodium vivax	acyl-CoA synthetase, putative	0.0022	0.0075	0.0829
Trichomonas vaginalis	CMGC family protein kinase	0.0066	0.0782	0.0772
Leishmania major	protein kinase, putative	0.0066	0.0782	0.2903
Onchocerca volvulus		0.0068	0.0818	1
Brugia malayi	RNA recognition motif domain containing protein	0.0071	0.0863	0.2945
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0022	0.0075	0.5
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0019	0.0018	0.0016
Plasmodium vivax	serine/threonine kinase-1, putative	0.0066	0.0782	1
Schistosoma mansoni	tar DNA-binding protein	0.0071	0.0863	0.3139
Plasmodium vivax	ataxin-2 like protein, putative	0.0027	0.0156	0.1886
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0035	0.028	0.057
Onchocerca volvulus		0.0068	0.0818	1
Leishmania major	serine/threonine-protein kinase, putative,protein kinase, putative	0.0097	0.1286	0.4801
Entamoeba histolytica	acyl-coA synthetase, putative	0.0035	0.028	0.027
Leishmania major	4-coumarate:coa ligase-like protein	0.0035	0.028	0.1014
Trypanosoma brucei	kinetoplastid kinetochore protein 10	0.0066	0.0782	0.6047
Brugia malayi	exodeoxyribonuclease III family protein	0.0018	0.0011	0.0038
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0071	0.0863	0.2918
Brugia malayi	TAR-binding protein	0.0071	0.0863	0.2945
Loa Loa (eye worm)	TAR-binding protein	0.0071	0.0863	0.2918
Schistosoma mansoni	serine/threonine protein kinase	0.0066	0.0782	0.2843
Trypanosoma cruzi	PAB1-binding protein , putative	0.0027	0.0156	0.0536
Brugia malayi	RNA binding protein	0.0071	0.0863	0.2945
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.0311	0.4739	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD6 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0183	0.2667	0.5618
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0035	0.028	0.057
Loa Loa (eye worm)	hypothetical protein	0.0035	0.028	0.0923
Echinococcus multilocularis	subfamily M14A unassigned peptidase	0.0068	0.0818	0.2975
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0075	0.0219
Trypanosoma brucei	kinetoplastid kinetochore protein 19	0.0066	0.0782	0.6047
Trypanosoma cruzi	kinetoplastid kinetochore protein 10, putative	0.0066	0.0782	0.2843
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0019	0.0018	0.0016
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0035	0.028	0.057
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0156	0.0498
Mycobacterium ulcerans	long-chain-acyl-CoA synthetase	0.0199	0.2929	0.6172
Mycobacterium ulcerans	acyl-CoA synthetase	0.0035	0.028	0.057
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0035	0.028	0.057
Plasmodium falciparum	ataxin-2 like protein, putative	0.0027	0.0156	0.1886
Plasmodium falciparum	protein serine/threonine kinase-1	0.0066	0.0782	1
Trypanosoma cruzi	PAB1-binding protein , putative	0.0027	0.0156	0.0536
Schistosoma mansoni	serine/threonine protein kinase	0.0066	0.0782	0.2843
Schistosoma mansoni	hypothetical protein	0.0033	0.0251	0.0886
Brugia malayi	AMP-binding enzyme family protein	0.0035	0.028	0.0957
Mycobacterium ulcerans	acyl-CoA synthetase	0.0035	0.028	0.057
Leishmania major	hypothetical protein, conserved	0.0027	0.0156	0.0548
Giardia lamblia	Kinase, CMGC CLK	0.0066	0.0782	0.0772
Trypanosoma brucei	PAB1-binding protein , putative	0.0027	0.0156	0.1141
Echinococcus multilocularis	dual specificity protein kinase clk2	0.0066	0.0782	0.2843
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0075	0.0219
Echinococcus multilocularis	long chain fatty acid transport protein 4	0.0186	0.2724	1
Schistosoma mansoni	subfamily M14A unassigned peptidase (M14 family)	0.0068	0.0818	0.2975
Toxoplasma gondii	LsmAD domain-containing protein	0.0027	0.0156	0.1886
Echinococcus granulosus	dual specificity	0.0097	0.1286	0.4701
Loa Loa (eye worm)	CMGC/DYRK/DYRK1 protein kinase	0.0097	0.1286	0.437
Brugia malayi	AMP-binding enzyme family protein	0.0035	0.028	0.0957
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0629	0.2117
Loa Loa (eye worm)	RNA binding protein	0.0071	0.0863	0.2918
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0075	0.0219
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0766	0.2587
Trypanosoma cruzi	fatty acid transporter protein-like, putative	0.0186	0.2724	1
Leishmania major	4-coumarate:coa ligase-like protein	0.0035	0.028	0.1014
Trypanosoma cruzi	kinetoplastid kinetochore protein 19, putative	0.0066	0.0782	0.2843
Echinococcus multilocularis	dual specificity	0.0097	0.1286	0.4701
Brugia malayi	AMP-binding enzyme family protein	0.0199	0.2929	1
Toxoplasma gondii	cell-cycle-associated protein kinase CLK, putative	0.0066	0.0782	1
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.0311	0.4739	1
Loa Loa (eye worm)	hypothetical protein	0.0096	0.127	0.4315
Schistosoma mansoni	FFA transport protein	0.0186	0.2724	1
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0075	0.0219
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0019	0.0018	0.0016
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0019	0.0018	0.0016
Loa Loa (eye worm)	hypothetical protein	0.0035	0.028	0.0923
Loa Loa (eye worm)	CMGC/CLK protein kinase	0.0066	0.0782	0.2643
Echinococcus granulosus	long chain fatty acid transport protein 4	0.0186	0.2724	1
Trypanosoma cruzi	fatty acid transporter protein-like, putative	0.0186	0.2724	1
Echinococcus multilocularis	tar DNA binding protein	0.0071	0.0863	0.3139
Schistosoma mansoni	serine/threonine protein kinase	0.0097	0.1286	0.4701
Echinococcus granulosus	subfamily M14A unassigned peptidase	0.0068	0.0818	0.2975
Leishmania major	4-coumarate:coa ligase-like protein	0.0035	0.028	0.1014
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0018	0.0011	0.5
Brugia malayi	AMP-binding enzyme family protein	0.0035	0.028	0.0957
Entamoeba histolytica	protein kinase, putative	0.0097	0.1286	0.1277
Plasmodium falciparum	ataxin-2 like protein, putative	0.0027	0.0156	0.1886
Entamoeba histolytica	protein kinase domain containing protein	0.0097	0.1286	0.1277
Mycobacterium ulcerans	hypothetical protein	0.0035	0.028	0.057
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0075	0.0219
Schistosoma mansoni	tar DNA-binding protein	0.0071	0.0863	0.3139
Trypanosoma cruzi	kinetoplastid kinetochore protein 19, putative	0.0066	0.0782	0.2843
Echinococcus granulosus	hypothetical protein	0.0065	0.0766	0.2783
Brugia malayi	Protein kinase domain containing protein	0.0097	0.1286	0.4391
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0035	0.028	0.027
Onchocerca volvulus		0.0068	0.0818	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0033	0.0251	0.0858
Trypanosoma cruzi	kinetoplastid kinetochore protein 10, putative	0.0066	0.0782	0.2843
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0049	0.05	0.1706
Brugia malayi	Protein kinase domain containing protein	0.0066	0.0782	0.267
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0035	0.028	0.057
Echinococcus granulosus	tar DNA binding protein	0.0071	0.0863	0.3139
Loa Loa (eye worm)	AMP-binding enzyme family protein	0.0199	0.2929	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 4.9 uM	Inhibition of human recombinant carboxypeptidase B expressed in Pichia pastoris system	ChEMBL.	19386397
Ki (binding)	= 41.6 uM	Inhibition of corn earworm recombinant carboxypeptidase B expressed in Pichia pastoris system	ChEMBL.	19386397
Ki (binding)	= 159 uM	Inhibition of bovine carboxypeptidase A1	ChEMBL.	19386397

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: CHEMBL563744

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 1179087