TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 374.282 | Formula: C20H31BN2O4
H donors: 4 H acceptors: 4 LogP: -0.28 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: OB(CCCCC(C1CC2CCC(C1)N2Cc1ccccc1)(C(=O)O)N)O
InChi: 1S/C20H31BN2O4/c22-20(19(24)25,10-4-5-11-21(26)27)16-12-17-8-9-18(13-16)23(17)14-15-6-2-1-3-7-15/h1-3,6-7,16-18,26-27H,4-5,8-14,22H2,(H,24,25)
InChiKey: PAJPDHPEMJKHGD-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	arginase 2	Starlite/ChEMBL	References
Homo sapiens	arginase 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Trichomonas vaginalis	conserved hypothetical protein	Get druggable targets OG5_128245	All targets in OG5_128245
Plasmodium berghei	arginase	Get druggable targets OG5_128245	All targets in OG5_128245
Echinococcus granulosus	3'partial\|arginase 2 mitochondrial	Get druggable targets OG5_128245	All targets in OG5_128245
Trichomonas vaginalis	conserved hypothetical protein	Get druggable targets OG5_128245	All targets in OG5_128245
Echinococcus granulosus	arginase 2 mitochondrial	Get druggable targets OG5_128245	All targets in OG5_128245
Leishmania braziliensis	arginase	Get druggable targets OG5_128245	All targets in OG5_128245
Schistosoma mansoni	arginase	Get druggable targets OG5_128245	All targets in OG5_128245
Leishmania infantum	arginase	Get druggable targets OG5_128245	All targets in OG5_128245
Plasmodium yoelii	arginase	Get druggable targets OG5_128245	All targets in OG5_128245
Plasmodium knowlesi	arginase, putative	Get druggable targets OG5_128245	All targets in OG5_128245
Echinococcus multilocularis	arginase 2, mitochondrial	Get druggable targets OG5_128245	All targets in OG5_128245
Leishmania donovani	arginase	Get druggable targets OG5_128245	All targets in OG5_128245
Plasmodium falciparum	arginase	Get druggable targets OG5_128245	All targets in OG5_128245
Echinococcus multilocularis		Get druggable targets OG5_128245	All targets in OG5_128245
Plasmodium yoelii	arginase	Get druggable targets OG5_128245	All targets in OG5_128245
Plasmodium vivax	arginase, putative	Get druggable targets OG5_128245	All targets in OG5_128245
Entamoeba histolytica	Arginase, putative	Get druggable targets OG5_128245	All targets in OG5_128245
Schistosoma japonicum	ko:K01476 arginase [EC3.5.3.1], putative	Get druggable targets OG5_128245	All targets in OG5_128245
Leishmania major	arginase	Get druggable targets OG5_128245	All targets in OG5_128245
Candida albicans	likely arginase similar to S. cerevisiae CAR1 (YPL111W) involved in arginine catabolism to ornithine	Get druggable targets OG5_128245	All targets in OG5_128245
Trichomonas vaginalis	Arginase, putative	Get druggable targets OG5_128245	All targets in OG5_128245
Leishmania mexicana	arginase	Get druggable targets OG5_128245	All targets in OG5_128245
Candida albicans	likely arginase similar to S. cerevisiae CAR1 (YPL111W) involved in arginine catabolism to ornithine	Get druggable targets OG5_128245	All targets in OG5_128245

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
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0095	0.075	0.8813
Echinococcus multilocularis	tyrosine protein kinase ABL1	0.0226	0.2006	0.2006
Echinococcus multilocularis	tyrosine protein kinase HCK	0.0033	0.0158	0.0158
Leishmania major	arginase	0.0414	0.3798	1
Brugia malayi	Pin1-type peptidyl-prolyl cis-trans isomerase, BmPin1	0.0037	0.0196	0.081
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0047	0.0293	0.0293
Trichomonas vaginalis	conserved hypothetical protein	0.0414	0.3798	1
Entamoeba histolytica	peptidyl-prolyl cis-trans isomerase, putative	0.0036	0.0188	0.0328
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.0047	0.0293	0.0293
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0081	0.0615	0.1599
Echinococcus multilocularis	ATP dependent Clp protease proteolytic subunit	0.0081	0.0615	0.0615
Onchocerca volvulus	Huntingtin homolog	0.0134	0.1129	0.8392
Echinococcus granulosus	peptidase Clp S14 family	0.0053	0.035	0.035
Loa Loa (eye worm)	hypothetical protein	0.0134	0.1129	0.5606
Echinococcus granulosus	tyrosine kinase\|tyrosine protein kinase Fyn	0.004	0.0227	0.0227
Brugia malayi	TAR-binding protein	0.0192	0.168	1
Brugia malayi	protein-tyrosine kinase	0.004	0.0227	0.0999
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0065	0.0277
Loa Loa (eye worm)	thioredoxin reductase	0.0041	0.0242	0.1165
Schistosoma mansoni	rotamase	0.0037	0.0196	0.0516
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0065	0.0277
Brugia malayi	Tyrosine-protein kinase abl-1	0.0134	0.1126	0.657
Echinococcus granulosus	tyrosine protein kinase Blk	0.004	0.0227	0.0227
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0049	0.0314	0.1522
Schistosoma mansoni	tar DNA-binding protein	0.0192	0.168	0.4424
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0023	0.0065	0.0756
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2)	0.0081	0.0615	0.7007
Wolbachia endosymbiont of Brugia malayi	ATP-dependent Clp protease proteolytic subunit	0.0081	0.0615	0.5
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0095	0.075	0.8813
Trypanosoma cruzi	trypanothione reductase, putative	0.0041	0.0242	0.0498
Trypanosoma cruzi	agmatinase, putative	0.0151	0.1284	1
Echinococcus multilocularis	tyrosine protein kinase Srms	0.004	0.0227	0.0227
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0038	0.0207	0.0207
Brugia malayi	Probable ClpP-like protease	0.0081	0.0615	0.3407
Schistosoma mansoni	tar DNA-binding protein	0.0192	0.168	0.4424
Echinococcus granulosus	tar DNA binding protein	0.0192	0.168	0.168
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0023	0.0065	0.0913
Loa Loa (eye worm)	hypothetical protein	0.0085	0.0658	0.3246
Schistosoma mansoni	tyrosine kinase	0.0219	0.1938	0.5103
Leishmania major	trypanothione reductase	0.0041	0.0242	0.0475
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0049	0.0314	0.1538
Schistosoma mansoni	tar DNA-binding protein	0.0192	0.168	0.4424
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0081	0.0615	1
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	0.0047	0.0293	0.0293
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.0047	0.0293	0.0293
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	0.0047	0.0293	0.0293
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0192	0.168	0.8369
Brugia malayi	latrophilin 2 splice variant baaae	0.0033	0.0166	0.0623
Loa Loa (eye worm)	TK protein kinase	0.004	0.0227	0.1085
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0047	0.0293	0.0293
Echinococcus multilocularis	tar DNA binding protein	0.0192	0.168	0.168
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0105	0.085	1
Trichomonas vaginalis	rotamase, putative	0.0037	0.0196	0.0023
Mycobacterium tuberculosis	Probable reductase	0.0095	0.075	0.8813
Leishmania major	peptidyl-prolyl cis-trans isomerase/rotamase, putative,PPIase, putative	0.0036	0.0188	0.0328
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0038	0.0207	0.0207
Trypanosoma cruzi	agmatinase, putative	0.0151	0.1284	1
Echinococcus granulosus	tyrosine protein kinase ABL1	0.0226	0.2006	0.2006
Loa Loa (eye worm)	hypothetical protein	0.0081	0.0615	0.3034
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP)	0.0053	0.035	0.4114
Loa Loa (eye worm)	hypothetical protein	0.0134	0.1129	0.5606
Echinococcus multilocularis	tyrosine protein kinase Blk	0.004	0.0227	0.0227
Plasmodium falciparum	thioredoxin reductase	0.0041	0.0242	0.0614
Toxoplasma gondii	peptidylprolyl isomerase	0.0036	0.0188	0.1517
Echinococcus granulosus	tyrosine protein kinase Src64B	0.0047	0.0293	0.0293
Brugia malayi	Tyrosine-protein kinase abl-1	0.0099	0.0792	0.4502
Mycobacterium leprae	PROBABLE NADH DEHYDROGENASE NDH	0.0095	0.075	0.8716
Loa Loa (eye worm)	SRC-1	0.0047	0.0293	0.1418
Onchocerca volvulus		0.0156	0.1333	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0049	0.0314	0.1538
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0065	0.0913
Loa Loa (eye worm)	Pin1-type peptidyl-prolyl cis-trans isomerase	0.0037	0.0196	0.0933
Entamoeba histolytica	protein kinase, putative	0.0033	0.0158	0.025
Trichomonas vaginalis	conserved hypothetical protein	0.0414	0.3798	1
Toxoplasma gondii	thioredoxin reductase	0.0041	0.0242	0.2599
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0047	0.0293	0.0293
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0047	0.0293	0.0293
Brugia malayi	Thioredoxin reductase	0.0041	0.0242	0.1097
Echinococcus granulosus	tyrosine protein kinase HCK	0.0033	0.0158	0.0158
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0041	0.0242	0.2842
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0042	0.0248	0.0248
Trichomonas vaginalis	Arginase, putative	0.0414	0.3798	1
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0166	0.0781
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0028	0.0111	0.0268
Schistosoma mansoni	cellular tumor antigen P53	0.0156	0.1333	0.3509
Brugia malayi	RNA recognition motif domain containing protein	0.0192	0.168	1
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2)	0.0053	0.035	0.4114
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0095	0.075	0.8813
Entamoeba histolytica	Arginase, putative	0.0414	0.3798	1
Loa Loa (eye worm)	hypothetical protein	0.0156	0.1333	0.6627
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0065	0.0913
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0047	0.0293	0.0293
Trypanosoma brucei	agmatinase, putative	0.0151	0.1284	1
Trypanosoma cruzi	arginase, putative	0.0151	0.1284	1
Onchocerca volvulus	Huntingtin homolog	0.0134	0.1129	0.8392
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0047	0.0293	0.0293
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0017	0.001	0.0105
Echinococcus granulosus	tyrosine protein kinase Lyn	0.0047	0.0293	0.0293
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0047	0.0293	0.0293
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0081	0.0615	1
Loa Loa (eye worm)	TK protein kinase	0.0033	0.0158	0.0744
Loa Loa (eye worm)	TK/ABL protein kinase	0.0226	0.2006	1
Echinococcus granulosus	tyrosine kinase	0.004	0.0227	0.0227
Plasmodium vivax	thioredoxin reductase, putative	0.0041	0.0242	0.0614
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0023	0.0065	0.0913
Echinococcus multilocularis		0.0414	0.3798	0.3798
Echinococcus granulosus	thioredoxin glutathione reductase	0.0042	0.0248	0.0248
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0095	0.075	0.8813
Schistosoma mansoni	hypothetical protein	0.0033	0.0166	0.0437
Echinococcus granulosus	arginase 2 mitochondrial	0.0414	0.3798	0.3798
Echinococcus granulosus	3'partial\|arginase 2 mitochondrial	0.0414	0.3798	0.3798
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0081	0.0615	1
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0081	0.0615	1
Brugia malayi	hypothetical protein	0.0134	0.1129	0.6585
Leishmania major	agmatinase-like protein	0.0151	0.1284	0.3265
Echinococcus multilocularis	expressed protein	0.0037	0.0196	0.0196
Echinococcus granulosus	ATP dependent Clp protease proteolytic subunit	0.0081	0.0615	0.0615
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0081	0.0615	1
Echinococcus multilocularis	arginase 2, mitochondrial	0.0414	0.3798	0.3798
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	0.0047	0.0293	0.0293
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.0047	0.0293	0.0293
Brugia malayi	glutathione reductase	0.0041	0.0242	0.1097
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0047	0.0293	0.0293
Mycobacterium leprae	ATP-dependent Clp protease proteolytic subunit 1	0.0028	0.0111	0.0588
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0028	0.0111	0.0268
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.0047	0.0293	0.0293
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0105	0.085	1
Loa Loa (eye worm)	RNA binding protein	0.0192	0.168	0.8369
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP)	0.0053	0.035	0.3633
Loa Loa (eye worm)	glutathione reductase	0.0041	0.0242	0.1165
Schistosoma mansoni	tar DNA-binding protein	0.0192	0.168	0.4424
Trypanosoma cruzi	arginase, putative	0.0151	0.1284	1
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0023	0.0065	0.0913
Mycobacterium tuberculosis	Probable oxidoreductase	0.0105	0.085	1
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	0.0081	0.0615	1
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0314	0.1522
Trypanosoma brucei	trypanothione reductase	0.0041	0.0242	0.0498
Echinococcus multilocularis	tyrosine protein kinase Abl	0.0099	0.0792	0.0792
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0081	0.0615	0.1599
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0081	0.0615	1
Echinococcus multilocularis	tumor protein p63	0.1063	1	1
Schistosoma mansoni	tyrosine kinase	0.0047	0.0293	0.0771
Mycobacterium ulcerans	hypothetical protein	0.0023	0.0065	0.0913
Echinococcus granulosus	expressed protein	0.0037	0.0196	0.0196
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0105	0.085	1
Schistosoma mansoni	arginase	0.0414	0.3798	1
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0065	0.0277
Loa Loa (eye worm)	TAR-binding protein	0.0192	0.168	0.8369
Plasmodium vivax	arginase, putative	0.0414	0.3798	1
Brugia malayi	SRC-1	0.0047	0.0293	0.141
Brugia malayi	RNA binding protein	0.0192	0.168	1
Plasmodium falciparum	arginase	0.0414	0.3798	1
Plasmodium vivax	glutathione reductase, putative	0.0041	0.0242	0.0614
Schistosoma mansoni	peptidase Clp (S14 family)	0.0081	0.0615	0.162
Mycobacterium tuberculosis	Probable dehydrogenase	0.0095	0.075	0.8813
Schistosoma mansoni	tar DNA-binding protein	0.0192	0.168	0.4424
Schistosoma mansoni	tyrosine kinase	0.0047	0.0293	0.0771
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.004	0.0227	0.0227
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0023	0.0065	0.0756
Trichomonas vaginalis	conserved hypothetical protein	0.0037	0.0196	0.0023
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0065	0.0913
Plasmodium falciparum	glutathione reductase	0.0041	0.0242	0.0614
Echinococcus multilocularis	peptidase Clp (S14 family)	0.0053	0.035	0.035
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0023	0.0065	0.0913

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 24 nM	Inhibition of human arginase-1 assessed as L-arginine conversion to L-ornithine measured as urea level after 1 hr by colorimetric assay	ChEMBL.	23886684
IC50 (binding)	= 47 nM	Inhibition of human arginase-2 assessed as L-arginine conversion to L-ornithine measured as urea level after 1 hr by colorimetric assay	ChEMBL.	23886684

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: CHEMBL2418829

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 1768966