TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 380.225 | Formula: C19H17BN2O4S
H donors: 4 H acceptors: 5 LogP: 2.57 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: Oc1ccc(cc1)NC(=O)c1ccc(nc1)SCc1ccccc1B(O)O
InChi: 1S/C19H17BN2O4S/c23-16-8-6-15(7-9-16)22-19(24)13-5-10-18(21-11-13)27-12-14-3-1-2-4-17(14)20(25)26/h1-11,23,25-26H,12H2,(H,22,24)
InChiKey: QKXXYBSBIRZWPU-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	chemokine (C-X-C motif) receptor 2	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

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0348	0.1202	0.3435
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0395	0.1489	0.4551
Brugia malayi	cathepsin L-like precursor	0.025	0.0598	0.0291
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0395	0.1489	0.4551
Loa Loa (eye worm)	cathepsin B	0.0623	0.2894	0.2442
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0348	0.1202	0.3435
Trypanosoma cruzi	cysteine peptidase, putative	0.0348	0.1202	0.1202
Onchocerca volvulus		0.0348	0.1202	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0348	0.1202	0.0642
Echinococcus granulosus	cathepsin l1	0.025	0.0598	0.0291
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0348	0.1202	0.3435
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0348	0.1202	0.3435
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.025	0.0598	0.1093
Loa Loa (eye worm)	hypothetical protein	0.0348	0.1202	0.0642
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0348	0.1202	0.3435
Echinococcus multilocularis	cysteine protease	0.0348	0.1202	0.0915
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0348	0.1202	0.0915
Loa Loa (eye worm)	hypothetical protein	0.1777	1	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0623	0.2894	0.2662
Brugia malayi	Cathepsin L-like precursor	0.025	0.0598	0.0291
Toxoplasma gondii	cathepsin B	0.0623	0.2894	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0395	0.1489	0.4551
Onchocerca volvulus		0.0348	0.1202	1
Trypanosoma cruzi	cysteine protease, putative	0.0204	0.0316	0.0316
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0348	0.1202	1
Entamoeba histolytica	cysteine proteinase, putative	0.0348	0.1202	1
Onchocerca volvulus	Cathepsin L homolog	0.0348	0.1202	1
Trypanosoma cruzi	cruzipain precursor, putative	0.0395	0.1489	0.1489
Entamoeba histolytica	cysteine proteinase, putative	0.025	0.0598	0.3182
Trypanosoma cruzi	cysteine proteinase, putative	0.0204	0.0316	0.0316
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0348	0.1202	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0348	0.1202	0.3435
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0348	0.1202	1
Leishmania major	cathepsin L-like protease	0.0395	0.1489	0.1699
Leishmania major	cathepsin L-like protease	0.0395	0.1489	0.1699
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0348	0.1202	0.3435
Echinococcus multilocularis	cathepsin b	0.1777	1	1
Onchocerca volvulus	Cathepsin L homolog	0.0348	0.1202	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1777	1	1
Brugia malayi	Cathepsin L-like precursor	0.025	0.0598	0.0291
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0395	0.1489	0.4551
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0348	0.1202	0.3435
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0348	0.1202	0.3435
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0348	0.1202	0.3435
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.1777	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0348	0.1202	0.3435
Echinococcus multilocularis	cathepsin L cysteine protease	0.0348	0.1202	0.0915
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0395	0.1489	0.4551
Schistosoma mansoni	cathepsin F (C01 family)	0.025	0.0598	0.0291
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0348	0.1202	0.3435
Brugia malayi	Cathepsin L-like precursor	0.0348	0.1202	0.0915
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0623	0.2894	0.2894
Onchocerca volvulus		0.0348	0.1202	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0348	0.1202	0.3435
Plasmodium vivax	vivapain-2	0.0348	0.1202	1
Brugia malayi	Papain family cysteine protease containing protein	0.0348	0.1202	0.0915
Loa Loa (eye worm)	cysteine protease	0.0348	0.1202	0.0642
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0348	0.1202	0.3435
Entamoeba histolytica	cysteine proteinase, putative	0.0348	0.1202	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0348	0.1202	0.3435
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0395	0.1489	0.4551
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0348	0.1202	0.3435
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.025	0.0598	0.1093
Onchocerca volvulus		0.0348	0.1202	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0623	0.2894	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1777	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0348	0.1202	0.3435
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0395	0.1489	0.4551
Schistosoma mansoni	cathepsin F (C01 family)	0.0348	0.1202	0.0915
Brugia malayi	Cathepsin L-like precursor	0.0348	0.1202	0.0915
Trypanosoma cruzi	cysteine proteinase, putative	0.0204	0.0316	0.0316
Echinococcus granulosus	cathepsin b	0.1777	1	1
Onchocerca volvulus		0.0348	0.1202	1
Plasmodium vivax	vivapain-2	0.0348	0.1202	1
Echinococcus granulosus	cathepsin l1	0.0348	0.1202	0.0915
Loa Loa (eye worm)	ctsf protein	0.0348	0.1202	0.0642
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0395	0.1489	0.4551
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0348	0.1202	0.0915
Trypanosoma cruzi	cysteine peptidase, putative	0.0204	0.0316	0.0316
Brugia malayi	Cathepsin L-like precursor	0.0348	0.1202	0.0915
Giardia lamblia	Cathepsin B precursor	0.0623	0.2894	0.5
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0348	0.1202	0.3435
Leishmania major	cathepsin L-like protease	0.0395	0.1489	0.1699
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.1777	1	1
Brugia malayi	Cathepsin L-like precursor	0.0348	0.1202	0.0915
Loa Loa (eye worm)	fibroinase	0.0348	0.1202	0.0642
Brugia malayi	Cathepsin L-like cysteine proteinase	0.025	0.0598	0.0291
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0395	0.1489	0.4551
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0348	0.1202	0.0915
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1777	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0348	0.1202	0.3435
Onchocerca volvulus	Cathepsin F homolog	0.0348	0.1202	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0395	0.1489	0.1489
Echinococcus multilocularis	cysteine protease	0.0348	0.1202	0.0915
Giardia lamblia	Cathepsin B precursor	0.0623	0.2894	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0348	0.1202	0.3435
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0348	0.1202	0.3435
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0348	0.1202	0.3435
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.0623	0.2894	1
Brugia malayi	Cathepsin L-like precursor	0.0348	0.1202	0.0915
Echinococcus multilocularis	cathepsin L cysteine protease	0.0348	0.1202	0.0915
Echinococcus granulosus	cathepsin b	0.1777	1	1
Echinococcus multilocularis	cathepsin b	0.1777	1	1
Onchocerca volvulus		0.0348	0.1202	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0395	0.1489	0.4551
Schistosoma mansoni	cathepsin F (C01 family)	0.0348	0.1202	0.0915
Onchocerca volvulus		0.0348	0.1202	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0348	0.1202	0.0915
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0297	0.0886	0.0886
Brugia malayi	Cathepsin L-like precursor	0.0348	0.1202	0.0915
Trypanosoma cruzi	cysteine peptidase, putative	0.0395	0.1489	0.1489
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0348	0.1202	0.3435
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0348	0.1202	0.0642
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0395	0.1489	0.4551
Trypanosoma cruzi	cysteine peptidase, putative	0.0395	0.1489	0.1489
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.0204	0.0316	0.0316
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0348	0.1202	0.3435
Giardia lamblia	Cathepsin B precursor	0.0623	0.2894	0.5
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0623	0.2894	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0348	0.1202	0.3435
Entamoeba histolytica	cysteine protease, putative	0.0348	0.1202	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 105 nM	BindingDB_Patents: In Vitro Inhibition Assay. An in vitro assay showed inhibition of CXCR2-mediated intracellular calcium release. Briefly, human neutrophils were suspended in HBSS- (without Ca2+ and Mg2+) containing 10 mM HEPES and FLIPR Calcium 3 dye (3.1x107 cells in total volume 1.7 mL). Cells were aliquoted (200 uL of the cell suspension per tube, 8 tubes total) and 2 uL of the designated compound (with appropriate dilutions) were added to each of 6 tubes. As controls, 2 uL of DMSO (1% final concentration) were added to 2 other tubes. Cells were incubated for 30 min at 37 C. After dye loading, tubes were centrifuged at 6,000 rpm for 1 min, supernatant was removed and the cell pellet was re-suspended in 200 uL of HBSS+ (with Ca2+ and Mg2+) containing 10 mM HEPES. The test compound or DMSO (control) was added again at the same concentrations that were used during cell loading. The cell suspension was aliquoted into a 96-well Reading Plate (Corning) in a volume of 90 uL (105 cells/well).	ChEMBL.	No reference
IC50 (binding)	= 105 nM	BindingDB_Patents: In Vitro Inhibition Assay. An in vitro assay showed inhibition of CXCR2-mediated intracellular calcium release. Briefly, human neutrophils were suspended in HBSS- (without Ca2+ and Mg2+) containing 10 mM HEPES and FLIPR Calcium 3 dye (3.1x107 cells in total volume 1.7 mL). Cells were aliquoted (200 uL of the cell suspension per tube, 8 tubes total) and 2 uL of the designated compound (with appropriate dilutions) were added to each of 6 tubes. As controls, 2 uL of DMSO (1% final concentration) were added to 2 other tubes. Cells were incubated for 30 min at 37 C. After dye loading, tubes were centrifuged at 6,000 rpm for 1 min, supernatant was removed and the cell pellet was re-suspended in 200 uL of HBSS+ (with Ca2+ and Mg2+) containing 10 mM HEPES. The test compound or DMSO (control) was added again at the same concentrations that were used during cell loading. The cell suspension was aliquoted into a 96-well Reading Plate (Corning) in a volume of 90 uL (105 cells/well).	ChEMBL.	No reference
IC50 (binding)	= 0.105 uM	Antagonist activity at CXCR2 in human PMNs assessed as inhibition of CXCL1-induced intracellular Ca2+ release by fluorescence based calcium flux assay	ChEMBL.	25254640

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: CHEMBL3342318

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 935466