TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 244.139 | Formula: C11H25BN2O3
H donors: 4 H acceptors: 3 LogP: 1.26 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: CCCC[C@H](B(O)O)NC(=O)[C@H](CCCC)N
InChi: 1S/C11H25BN2O3/c1-3-5-7-9(13)11(15)14-10(12(16)17)8-6-4-2/h9-10,16-17H,3-8,13H2,1-2H3,(H,14,15)/t9-,10+/m0/s1
InChiKey: AMRJCHSFSMUSAG-VHSXEESVSA-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	dipeptidyl-peptidase 9	Starlite/ChEMBL	References
Homo sapiens	dipeptidyl-peptidase 7	Starlite/ChEMBL	References
Homo sapiens	dipeptidyl-peptidase 8	Starlite/ChEMBL	References
Homo sapiens	dipeptidyl-peptidase 4	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_129743	All targets in OG5_129743
Echinococcus granulosus	Lysosomal Pro X carboxypeptidase	Get druggable targets OG5_139351	All targets in OG5_139351
Leishmania major	dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B	Get druggable targets OG5_129743	All targets in OG5_129743
Trypanosoma brucei	serine peptidase, Clan SC, Family S9B	Get druggable targets OG5_129743	All targets in OG5_129743
Trypanosoma brucei	Dipeptidyl-peptidase 8-like, putative	Get druggable targets OG5_129743	All targets in OG5_129743
Leishmania donovani	serine peptidase, Clan SC, Family S9B	Get druggable targets OG5_129743	All targets in OG5_129743
Schistosoma mansoni	family S28 unassigned peptidase (S28 family)	Get druggable targets OG5_139351	All targets in OG5_139351
Echinococcus multilocularis	Dipeptidyl peptidase 9	Get druggable targets OG5_129743	All targets in OG5_129743
Echinococcus multilocularis	dipeptidyl aminopeptidaseprotein	Get druggable targets OG5_128614	All targets in OG5_128614
Echinococcus multilocularis	Lysosomal Pro X carboxypeptidase	Get druggable targets OG5_139351	All targets in OG5_139351
Onchocerca volvulus	Dipeptidyl peptidase family member 1 homolog	Get druggable targets OG5_128614	All targets in OG5_128614
Candida albicans	dipeptidyl aminopeptidase B	Get druggable targets OG5_128614	All targets in OG5_128614
Schistosoma japonicum	ko:K01278 dipeptidyl-peptidase 4, putative	Get druggable targets OG5_128614	All targets in OG5_128614
Leishmania infantum	dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B	Get druggable targets OG5_129743	All targets in OG5_129743
Echinococcus granulosus	dipeptidyl aminopeptidaseprotein	Get druggable targets OG5_128614	All targets in OG5_128614
Trypanosoma cruzi	serine peptidase, Clan SC, Family S9B	Get druggable targets OG5_129743	All targets in OG5_129743
Trypanosoma cruzi	dipeptidyl-peptidase 8-like serine peptidase	Get druggable targets OG5_129743	All targets in OG5_129743
Candida albicans	dipeptidyl aminopeptidase B	Get druggable targets OG5_128614	All targets in OG5_128614
Leishmania braziliensis	dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B	Get druggable targets OG5_129743	All targets in OG5_129743
Schistosoma japonicum	ko:K01276 dipeptidyl-peptidase II [EC3.4.14.2], putative	Get druggable targets OG5_139351	All targets in OG5_139351
Brugia malayi	prolyl oligopeptidase family protein	Get druggable targets OG5_128614	All targets in OG5_128614
Echinococcus granulosus	Dipeptidyl peptidase 9	Get druggable targets OG5_129743	All targets in OG5_129743
Schistosoma japonicum	ko:K08656 dipeptidyl-peptidase 9, putative	Get druggable targets OG5_129743	All targets in OG5_129743
Trypanosoma brucei gambiense	dipeptidyl-peptidase 8-like serine protease	Get druggable targets OG5_129743	All targets in OG5_129743
Schistosoma mansoni	subfamily S9B unassigned peptidase (S09 family)	Get druggable targets OG5_128614	All targets in OG5_128614
Leishmania mexicana	dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B	Get druggable targets OG5_129743	All targets in OG5_129743
Loa Loa (eye worm)	prolyl oligopeptidase	Get druggable targets OG5_128614	All targets in OG5_128614
Schistosoma mansoni	dipeptidyl-peptidase 9 (S09 family)	Get druggable targets OG5_129743	All targets in OG5_129743
Brugia malayi	prolyl oligopeptidase family protein	Get druggable targets OG5_129743	All targets in OG5_129743

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Trypanosoma cruzi	serine carboxypeptidase S28, putative	dipeptidyl-peptidase 7	492 aa	471 aa	25.7 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Toxoplasma gondii	dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein	0.0211	0.1214	1
Echinococcus granulosus	lysosomal alpha glucosidase	0.0794	0.605	1
Trypanosoma cruzi	dipeptidyl-peptidase 8-like serine peptidase	0.0345	0.2329	1
Brugia malayi	hypothetical protein	0.0161	0.0802	0.1088
Echinococcus multilocularis	neutral alpha glucosidase AB	0.0134	0.0572	0.0115
Entamoeba histolytica	glycogen debranching enzyme, putative	0.0126	0.0508	0.8483
Echinococcus multilocularis	fucosidase, alpha L 1, tissue	0.0769	0.5838	0.9616
Echinococcus multilocularis	Dipeptidyl peptidase 9	0.0345	0.2329	0.3286
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0084	0.0161	0.0231
Echinococcus multilocularis	dipeptidyl aminopeptidaseprotein	0.035	0.2366	0.3352
Trichomonas vaginalis	maltase-glucoamylase, putative	0.0134	0.0572	0.2531
Schistosoma mansoni	family S28 unassigned peptidase (S28 family)	0.0456	0.3249	0.5448
Loa Loa (eye worm)	alpha-L-fucosidase	0.0769	0.5838	0.9639
Trichomonas vaginalis	alpha-glucosidase, putative	0.0084	0.0161	0.0712
Schistosoma mansoni	alpha-l-fucosidase	0.0769	0.5838	1
Trichomonas vaginalis	alpha-glucosidase, putative	0.0084	0.0161	0.0712
Trypanosoma cruzi	NAD+ synthase, putative	0.0083	0.0151	0.0593
Trichomonas vaginalis	alpha-L-fucosidase, putative	0.0337	0.226	1
Leishmania major	dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B	0.0345	0.2329	1
Echinococcus granulosus	dipeptidyl aminopeptidaseprotein	0.035	0.2366	0.3352
Echinococcus multilocularis	neuropeptide receptor A26	0.05	0.361	0.5597
Toxoplasma gondii	Amylo-alpha-1,6-glucosidase	0.0126	0.0508	0.4118
Trichomonas vaginalis	glycogen debranching enzyme, putative	0.0126	0.0508	0.2249
Trypanosoma brucei	glucosidase, putative	0.0134	0.0572	0.2411
Brugia malayi	Amylo-alpha-1,6-glucosidase family protein	0.0126	0.0508	0.059
Echinococcus granulosus	neutral alpha glucosidase AB	0.0134	0.0572	0.0115
Echinococcus granulosus	neuropeptide s receptor	0.05	0.361	0.5597
Onchocerca volvulus	Dipeptidyl peptidase family member 1 homolog	0.035	0.2366	0.5277
Leishmania major	alpha glucosidase II subunit, putative	0.0134	0.0572	0.2411
Loa Loa (eye worm)	dihydrofolate reductase	0.0173	0.0902	0.1258
Schistosoma mansoni	dipeptidyl-peptidase 9 (S09 family)	0.0345	0.2329	0.383
Brugia malayi	Dihydrofolate reductase	0.0173	0.0902	0.1258
Trypanosoma cruzi	glycosyl hydrolase-like protein, putative	0.0084	0.0161	0.0635
Trichomonas vaginalis	nh(3)-dependent NAD(+) synthetase, putative	0.0083	0.0151	0.0669
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0134	0.0572	1
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0794	0.605	1
Schistosoma mansoni	hypothetical protein	0.0091	0.0218	0.0118
Brugia malayi	Alpha-L-fucosidase family protein	0.0769	0.5838	0.9639
Echinococcus granulosus	fucosidase alpha L 1 tissue	0.0769	0.5838	0.9616
Echinococcus granulosus	neuropeptide receptor A26	0.05	0.361	0.5597
Leishmania major	NAD synthase, putative	0.0083	0.0151	0.0593
Mycobacterium ulcerans	dihydrofolate reductase DfrA	0.0173	0.0902	0.0762
Trichomonas vaginalis	alpha-glucosidase, putative	0.0084	0.0161	0.0712
Trichomonas vaginalis	set domain proteins, putative	0.0256	0.1588	0.7025
Plasmodium falciparum	glutamine-dependent NAD(+) synthetase, putative	0.0083	0.0151	1
Toxoplasma gondii	glutamine-dependent NAD(+) synthetase protein, putative	0.0083	0.0151	0.1143
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0134	0.0572	0.2531
Trichomonas vaginalis	maltase-glucoamylase, putative	0.0084	0.0161	0.0712
Loa Loa (eye worm)	hypothetical protein	0.0161	0.0802	0.1088
Mycobacterium ulcerans	arylamine N-acetyltransferase Nat	0.127	1	1
Mycobacterium leprae	DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE)	0.0173	0.0902	1
Trypanosoma cruzi	serine peptidase, Clan SC, Family S9B	0.0345	0.2329	1
Trypanosoma cruzi	glycosyl hydrolase-like protein, putative	0.0084	0.0161	0.0635
Mycobacterium ulcerans	alpha-L-fucosidase	0.0769	0.5838	0.5774
Schistosoma mansoni	subfamily S9B unassigned peptidase (S09 family)	0.035	0.2366	0.3895
Schistosoma mansoni	alpha glucosidase	0.0134	0.0572	0.074
Echinococcus multilocularis	Lysosomal Pro X carboxypeptidase	0.0456	0.3249	0.4946
Trichomonas vaginalis	glycogen debranching enzyme, putative	0.0126	0.0508	0.2249
Trypanosoma brucei	NAD+ synthase, putative	0.0083	0.0151	0.0593
Trypanosoma brucei	Dipeptidyl-peptidase 8-like, putative	0.0345	0.2329	1
Brugia malayi	dihydrofolate reductase family protein	0.0173	0.0902	0.1258
Trichomonas vaginalis	alpha-glucosidase, putative	0.0134	0.0572	0.2531
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0794	0.605	1
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0225	0.133	0.1985
Treponema pallidum	NAD synthetase	0.0083	0.0151	0.5
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0794	0.605	1
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0084	0.0161	0.0712
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0134	0.0572	0.0698
Trypanosoma cruzi	hypothetical protein, conserved	0.0134	0.0572	0.2411
Trypanosoma brucei	glycosyl hydrolase-like protein	0.0084	0.0161	0.0635
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0134	0.0572	0.2531
Onchocerca volvulus		0.0256	0.1588	0.3415
Schistosoma mansoni	dihydrofolate reductase	0.0173	0.0902	0.132
Schistosoma mansoni	alpha-glucosidase	0.0745	0.5639	0.9651
Trichomonas vaginalis	alpha-glucosidase, putative	0.0084	0.0161	0.0712
Trichomonas vaginalis	sucrase-isomaltase, putative	0.0134	0.0572	0.2531
Onchocerca volvulus		0.0588	0.434	1
Schistosoma mansoni	hypothetical protein	0.0162	0.0806	0.1152
Trichomonas vaginalis	alpha-glucosidase, putative	0.0134	0.0572	0.2531
Mycobacterium tuberculosis	Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase)	0.0173	0.0902	0.0762
Trichomonas vaginalis	alpha-glucosidase, putative	0.0134	0.0572	0.2531
Trichomonas vaginalis	alpha-glucosidase, putative	0.0134	0.0572	0.2531
Brugia malayi	prolyl oligopeptidase family protein	0.0345	0.2329	0.3682
Toxoplasma gondii	glycosyl hydrolase, family 31 protein	0.0134	0.0572	0.465
Trypanosoma brucei	serine peptidase, Clan SC, Family S9B	0.0345	0.2329	1
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0084	0.0161	0.0712
Trypanosoma cruzi	NAD+ synthase, putative	0.0083	0.0151	0.0593
Chlamydia trachomatis	dihydrofolate reductase	0.0173	0.0902	0.5
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0134	0.0572	1
Leishmania major	glycosyl hydrolase-like protein	0.0084	0.0161	0.0635
Echinococcus granulosus	Dipeptidyl peptidase 9	0.0345	0.2329	0.3286
Loa Loa (eye worm)	hypothetical protein	0.0126	0.0508	0.059
Schistosoma mansoni	alpha-glucosidase	0.0745	0.5639	0.9651
Echinococcus granulosus	Lysosomal Pro X carboxypeptidase	0.0456	0.3249	0.4946
Trichomonas vaginalis	alpha-L-fucosidase, putative	0.0337	0.226	1
Trichomonas vaginalis	alpha-glucosidase, putative	0.0084	0.0161	0.0712
Loa Loa (eye worm)	hypothetical protein	0.0184	0.0992	0.1411
Echinococcus multilocularis	dihydrofolate reductase	0.0173	0.0902	0.071
Brugia malayi	prolyl oligopeptidase family protein	0.035	0.2366	0.3744
Loa Loa (eye worm)	prolyl oligopeptidase	0.035	0.2366	0.3744
Brugia malayi	Pre-SET motif family protein	0.0225	0.133	0.1985
Trichomonas vaginalis	alpha-glucosidase, putative	0.0134	0.0572	0.2531
Plasmodium vivax	glutamine-dependent NAD(+) synthetase, putative	0.0083	0.0151	1
Giardia lamblia	4-alpha-glucanotransferase, amylo-alpha-1,6-glucosidase	0.0126	0.0508	1
Echinococcus granulosus	dihydrofolate reductase	0.0173	0.0902	0.071
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0134	0.0572	0.0698
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0794	0.605	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0134	0.0572	0.2411
Echinococcus multilocularis	neuropeptide s receptor	0.05	0.361	0.5597

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	nM	Inhibitory concentration against human fibroblast activation protein alpha; ni = no inhibition at 33 uM concentration	ChEMBL.	16084722
IC50 (binding)	NI 0 nM	Inhibitory concentration against human fibroblast activation protein alpha; ni = no inhibition at 33 uM concentration	ChEMBL.	16084722
IC50 (binding)	= 18 nM	Inhibitory concentration against human dipeptidylpeptidase 7	ChEMBL.	16084722
IC50 (binding)	= 18 nM	Inhibitory concentration against human dipeptidylpeptidase 7	ChEMBL.	16084722
IC50 (binding)	= 65 nM	Inhibitory concentration against human dipeptidylpeptidase 9 using FP-TAMRA incubated for 30 min	ChEMBL.	16084722
IC50 (binding)	= 65 nM	Inhibitory concentration against human dipeptidylpeptidase 9 using FP-TAMRA incubated for 30 min	ChEMBL.	16084722
IC50 (binding)	= 370 nM	Inhibitory concentration against human dipeptidylpeptidase 4	ChEMBL.	16084722
IC50 (binding)	= 370 nM	Inhibitory concentration against human dipeptidylpeptidase 4	ChEMBL.	16084722
IC50 (binding)	= 1000 nM	Inhibitory concentration against human dipeptidylpeptidase 8 using FP-TAMRA incubated for 30 min	ChEMBL.	16084722
IC50 (binding)	= 1000 nM	Inhibitory concentration against human dipeptidylpeptidase 8 using FP-TAMRA incubated for 30 min	ChEMBL.	16084722

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: CHEMBL194249

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 343001