TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 491.337 | Formula: C24H19BrN4O3
H donors: 1 H acceptors: 2 LogP: 4.84 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: Brc1ccc(c(c1)/C=N/n1c(CO/N=C(/c2ccccc2)\C)nc2c(c1=O)cccc2)O
InChi: 1S/C24H19BrN4O3/c1-16(17-7-3-2-4-8-17)28-32-15-23-27-21-10-6-5-9-20(21)24(31)29(23)26-14-18-13-19(25)11-12-22(18)30/h2-14,30H,15H2,1H3/b26-14+,28-16+
InChiKey: QYXXKZAAMLEXCB-BVRXZJNESA-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	ubiquitin-conjugating enzyme E2I	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Trypanosoma cruzi	ubiquitin-conjugating enzyme E2, putative	Get druggable targets OG5_127729	All targets in OG5_127729
Trypanosoma cruzi	ubiquitin-conjugating enzyme E2, putative	Get druggable targets OG5_127729	All targets in OG5_127729
Babesia bovis	ubiquitin conjugating enzyme, putative	Get druggable targets OG5_127729	All targets in OG5_127729
Plasmodium berghei	SUMO-conjugating enzyme UBC9, putative	Get druggable targets OG5_127729	All targets in OG5_127729
Entamoeba histolytica	ubiquitin-conjugating enzyme family protein	Get druggable targets OG5_127729	All targets in OG5_127729
Entamoeba histolytica	ubiquitin-conjugating enzyme family protein	Get druggable targets OG5_127729	All targets in OG5_127729
Loa Loa (eye worm)	ube2i2 protein	Get druggable targets OG5_127729	All targets in OG5_127729
Leishmania braziliensis	ubiquitin-conjugating enzyme e2, putative	Get druggable targets OG5_127729	All targets in OG5_127729
Neospora caninum	Ubiquitin carrier protein (EC 6.3.2.-), related	Get druggable targets OG5_127729	All targets in OG5_127729
Giardia lamblia	UBC3	Get druggable targets OG5_127729	All targets in OG5_127729
Babesia bovis	ubiquitin conjugating enzyme, putative	Get druggable targets OG5_127729	All targets in OG5_127729
Cryptosporidium parvum	ubiquitin conjugating enzyme, putative	Get druggable targets OG5_127729	All targets in OG5_127729
Plasmodium vivax	SUMO-conjugating enzyme UBC9, putative	Get druggable targets OG5_127729	All targets in OG5_127729
Schistosoma japonicum	ko:K10577 ubiquitin-conjugating enzyme E2 I, putative	Get druggable targets OG5_127729	All targets in OG5_127729
Leishmania major	ubiquitin-conjugating enzyme e2, putative	Get druggable targets OG5_127729	All targets in OG5_127729
Candida albicans	ubiquitin-conjugating enzyme	Get druggable targets OG5_127729	All targets in OG5_127729
Candida albicans	ubiquitin-conjugating enzyme	Get druggable targets OG5_127729	All targets in OG5_127729
Leishmania mexicana	ubiquitin-conjugating enzyme e2, putative	Get druggable targets OG5_127729	All targets in OG5_127729
Theileria parva	ubiquitin-conjugating enzyme, putative	Get druggable targets OG5_127729	All targets in OG5_127729
Echinococcus multilocularis	ubiquitin conjugating enzyme e2 i	Get druggable targets OG5_127729	All targets in OG5_127729
Trichomonas vaginalis	ubiquitin-conjugating enzyme rad6, putative	Get druggable targets OG5_127729	All targets in OG5_127729
Echinococcus granulosus	ubiquitin conjugating enzyme e2 i	Get druggable targets OG5_127729	All targets in OG5_127729
Toxoplasma gondii	ubiquitin-conjugating enzyme subfamily protein	Get druggable targets OG5_127729	All targets in OG5_127729
Schistosoma mansoni	ubiquitin-conjugating enzyme E2 I	Get druggable targets OG5_127729	All targets in OG5_127729
Plasmodium falciparum	SUMO-conjugating enzyme UBC9	Get druggable targets OG5_127729	All targets in OG5_127729
Trypanosoma brucei	ubiquitin-conjugating enzyme E2, putative	Get druggable targets OG5_127729	All targets in OG5_127729
Leishmania infantum	ubiquitin-conjugating enzyme e2, putative	Get druggable targets OG5_127729	All targets in OG5_127729
Leishmania donovani	ubiquitin-conjugating enzyme E2, putative	Get druggable targets OG5_127729	All targets in OG5_127729
Plasmodium knowlesi	SUMO-conjugating enzyme UBC9, putative	Get druggable targets OG5_127729	All targets in OG5_127729
Trypanosoma brucei gambiense	ubiquitin-conjugating enzyme e2, putative	Get druggable targets OG5_127729	All targets in OG5_127729
Brugia malayi	ube2i2 protein	Get druggable targets OG5_127729	All targets in OG5_127729

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Plasmodium falciparum	ubiquitin-conjugating enzyme E2, putative	ubiquitin-conjugating enzyme E2I	158 aa	154 aa	40.9 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.0459	0.022	0.022
Echinococcus multilocularis	epidermal growth factor receptor	0.0623	0.0382	0.0481
Mycobacterium tuberculosis	Probable membrane-anchored mycosin MycP3 (serine protease) (subtilisin-like protease) (subtilase-like) (mycosin-3)	0.0459	0.022	1
Schistosoma mansoni	subfamily S8B unassigned peptidase (S08 family)	0.0459	0.022	0.022
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0459	0.022	0.0364
Toxoplasma gondii	subtilisin SUB2	0.0459	0.022	0.5
Plasmodium falciparum	subtilisin-like protease 1	0.0459	0.022	0.5
Toxoplasma gondii	subtilisin SUB4	0.0459	0.022	0.5
Schistosoma mansoni	furin-1 (S08 family)	0.4463	0.4186	0.4186
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0459	0.022	0.0364
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.1404	0.1156	0.1156
Plasmodium falciparum	subtilisin-like protease 3	0.0459	0.022	0.5
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0459	0.022	0.0364
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.2536	0.2277	0.3773
Trypanosoma brucei	subtilisin peptidase	0.0459	0.022	0.5
Brugia malayi	Carboxylesterase family protein	0.1404	0.1156	0.1156
Brugia malayi	Furin-like cysteine rich region family protein	0.0623	0.0382	0.0382
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0459	0.022	0.0364
Loa Loa (eye worm)	acetylcholinesterase 1	0.1404	0.1156	0.1156
Onchocerca volvulus		0.0459	0.022	1
Echinococcus granulosus	proprotein convertase subtilisin:kexin type 5	0.6329	0.6034	0.6034
Loa Loa (eye worm)	subtilase	0.0459	0.022	0.022
Trichomonas vaginalis	hypothetical protein	0.2077	0.1822	0.302
Brugia malayi	proprotein convertase 2	0.654	0.6243	0.6243
Brugia malayi	Membrane-bound transcription factor site-1 protease precursor	0.0459	0.022	0.022
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0459	0.022	0.0364
Mycobacterium leprae	PROBABLE PROLINE RICH MEMBRANE-ANCHORED MYCOSIN MYCP5 (SERINE PROTEASE) (SUBTILISIN-LIKE PROTEASE) (SUBTILASE-LIKE) (MYCOSIN-5)	0.0459	0.022	0.5
Trypanosoma cruzi	subtilisin peptidase	0.0459	0.022	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0459	0.022	0.0364
Mycobacterium ulcerans	membrane-anchored mycosin MycP3	0.0459	0.022	1
Trichomonas vaginalis	proprotein convertase subtilisin/kexin type, putative	0.2077	0.1822	0.302
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0459	0.022	0.0364
Echinococcus multilocularis	carboxylesterase 5A	0.1404	0.1156	0.1455
Echinococcus granulosus	peptidase s8 s53 subtilisin kexin sedolisin	0.0459	0.022	0.022
Echinococcus multilocularis	Furin 1	0.2536	0.2277	0.2866
Echinococcus granulosus	furin	1.0333	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0459	0.022	0.0364
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0459	0.022	0.0364
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.6329	0.6034	1
Brugia malayi	Carboxylesterase family protein	0.1404	0.1156	0.1156
Trichomonas vaginalis	leucine-rich repeat protein, BspA family	0.2077	0.1822	0.302
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0459	0.022	0.0364
Echinococcus multilocularis	membrane bound transcription factor site 1	0.0459	0.022	0.0276
Trichomonas vaginalis	conserved hypothetical protein	0.0459	0.022	0.0364
Trichomonas vaginalis	conserved hypothetical protein	0.2077	0.1822	0.302
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0459	0.022	0.0364
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0459	0.022	0.0364
Toxoplasma gondii	subtilisin SUB6	0.0459	0.022	0.5
Toxoplasma gondii	subtilisin SUB9	0.0459	0.022	0.5
Mycobacterium ulcerans	proline rich membrane-anchored mycosin MycP5	0.0459	0.022	1
Mycobacterium ulcerans	membrane-anchored serine protease (mycosin), MycP4	0.0459	0.022	1
Trypanosoma cruzi	subtilisin-like serine peptidase, putative	0.0459	0.022	0.5
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.6329	0.6034	1
Trichomonas vaginalis	conserved hypothetical protein	0.2077	0.1822	0.302
Echinococcus granulosus	carboxylesterase 5A	0.1404	0.1156	0.1156
Echinococcus multilocularis	acetylcholinesterase	0.1404	0.1156	0.1455
Brugia malayi	Hypothetical subtilase-type proteinase F21H12.6 in chromosome II	0.0459	0.022	0.022
Mycobacterium leprae	PROBABLE MEMBRANE-ANCHORED MYCOSIN MYCP3 (SERINE PROTEASE) (SUBTILISIN-LIKE PROTEASE) (SUBTILASE-LIKE) (MYCOSIN-3)	0.0459	0.022	0.5
Trypanosoma cruzi	serine peptidase, clan SB, family S8-like protein	0.0459	0.022	0.5
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0459	0.022	0.0364
Schistosoma mansoni	subfamily S8B unassigned peptidase (S08 family)	1.0333	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.2077	0.1822	0.302
Schistosoma mansoni	tyrosine kinase	0.0623	0.0382	0.0382
Echinococcus multilocularis	proprotein convertase subtilisin:kexin type 5	0.6329	0.6034	0.7597
Trichomonas vaginalis	conserved hypothetical protein	0.2077	0.1822	0.302
Loa Loa (eye worm)	hypothetical protein	0.1404	0.1156	0.1156
Brugia malayi	celfurPC protein	0.8256	0.7943	0.7943
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0459	0.022	0.0364
Trichomonas vaginalis	conserved hypothetical protein	0.0459	0.022	0.0364
Brugia malayi	Subtilase family protein	0.0459	0.022	0.022
Toxoplasma gondii	subtilisin SUB1	0.0459	0.022	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.2077	0.1822	0.302
Schistosoma mansoni	tripeptidyl-peptidase II (S08 family)	0.0459	0.022	0.022
Schistosoma mansoni	hypothetical protein	0.2077	0.1822	0.1822
Trichomonas vaginalis	conserved hypothetical protein	0.2077	0.1822	0.302
Echinococcus granulosus	neuroendocrine convertase 2	0.654	0.6243	0.6243
Trichomonas vaginalis	neuroendocrine convertase 2 precursor, putative	0.2077	0.1822	0.302
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0459	0.022	0.0364
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.2536	0.2277	0.3773
Mycobacterium tuberculosis	Probable membrane-anchored mycosin MycP4 (serine protease) (subtilisin-like protease) (subtilase-like) (mycosin-4)	0.0459	0.022	1
Echinococcus multilocularis	Peptidase S8 S53, subtilisin kexin sedolisin	0.0459	0.022	0.0276
Leishmania major	subtilisin-like serine peptidase	0.0459	0.022	0.5
Trypanosoma brucei	serine peptidase, clan SB, family S8-like protein	0.0459	0.022	0.5
Schistosoma mansoni	subfamily S8B non-peptidase homologue (S08 family)	0.2536	0.2277	0.2277
Loa Loa (eye worm)	proprotein convertase 2	0.2536	0.2277	0.2277
Trypanosoma cruzi	subtilisin-like serine peptidase, putative	0.0459	0.022	0.5
Plasmodium vivax	subtilisin-like protease 1	0.0459	0.022	0.5
Loa Loa (eye worm)	TK/EGFR protein kinase	0.0623	0.0382	0.0382
Echinococcus granulosus	epidermal growth factor receptor	0.0623	0.0382	0.0382
Echinococcus granulosus	membrane bound transcription factor site 1	0.0459	0.022	0.022
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0459	0.022	0.0364
Mycobacterium tuberculosis	Probable alanine and proline rich membrane-anchored mycosin MycP2 (serine protease) (subtilisin-like protease) (subtilase-like)	0.0459	0.022	1
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.2536	0.2277	0.3773
Plasmodium vivax	subtilisin-like serine protease, putative	0.0459	0.022	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.2077	0.1822	0.302
Toxoplasma gondii	subtilisin SUB12	0.0459	0.022	0.5
Loa Loa (eye worm)	endoprotease bli-4	1.0333	1	1
Echinococcus granulosus	acetylcholinesterase	0.1404	0.1156	0.1156
Echinococcus multilocularis		0.8256	0.7943	1
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0459	0.022	0.0364
Toxoplasma gondii	subtilisin SUB7	0.0459	0.022	0.5
Plasmodium vivax	subtilisin-like protease 2, putative	0.0459	0.022	0.5
Schistosoma mansoni	site-1 peptidase (S08 family)	0.0459	0.022	0.022
Trichomonas vaginalis	conserved hypothetical protein	0.0459	0.022	0.0364
Brugia malayi	neuroendocrine convertase 1 precursor	0.654	0.6243	0.6243
Loa Loa (eye worm)	hypothetical protein	0.1404	0.1156	0.1156
Loa Loa (eye worm)	hypothetical protein	1.0333	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.2077	0.1822	0.302
Mycobacterium tuberculosis	Probable proline rich membrane-anchored mycosin MycP5 (serine protease) (subtilisin-like protease) (subtilase-like) (mycosin-5)	0.0459	0.022	1
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.2536	0.2277	0.3773
Plasmodium falciparum	subtilisin-like protease 2	0.0459	0.022	0.5
Schistosoma mansoni	site-1 peptidase (S08 family)	0.0459	0.022	0.022
Trichomonas vaginalis	conserved hypothetical protein	0.2077	0.1822	0.302
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0459	0.022	0.0364
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0459	0.022	0.0364
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0459	0.022	0.0364
Loa Loa (eye worm)	carboxylesterase	0.1404	0.1156	0.1156
Toxoplasma gondii	subtilisin SUB8	0.0459	0.022	0.5
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0459	0.022	0.0364
Echinococcus multilocularis	acetylcholinesterase	0.1404	0.1156	0.1455
Giardia lamblia	High cysteine membrane protein Group 2	0.3793	0.3522	1
Echinococcus multilocularis	neuroendocrine convertase 2	0.654	0.6243	0.786
Toxoplasma gondii	subtilisin SUB10	0.0459	0.022	0.5
Echinococcus granulosus	acetylcholinesterase	0.1404	0.1156	0.1156
Trichomonas vaginalis	conserved hypothetical protein	0.2077	0.1822	0.302
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.2536	0.2277	0.3773
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0459	0.022	0.0364
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0459	0.022	0.0364
Toxoplasma gondii	subtilisin SUB5	0.0459	0.022	0.5
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.2536	0.2277	0.3773
Mycobacterium leprae	Possible secreted protease	0.0459	0.022	0.5
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0459	0.022	0.0364
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0459	0.022	0.0364
Trichomonas vaginalis	conserved hypothetical protein	0.2077	0.1822	0.302
Echinococcus granulosus	Furin 1	0.2536	0.2277	0.2277
Loa Loa (eye worm)	hypothetical protein	0.4004	0.3731	0.3731
Toxoplasma gondii	subtilisin SUB11	0.0459	0.022	0.5
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0459	0.022	0.0364

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 14.7 uM	PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]	ChEMBL.	No reference

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: CHEMBL1698818

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1487627