TDR Targets

Basic information

Technical information

TDR Targets ID: 1503867
Name: [2-[(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1- ylphenyl)amino]-2-oxoethyl] 2-bromobenzoate
MW: 552.438 | Formula: C23H26BrN3O6S
H donors: 1 H acceptors: 4 LogP: 2.75 Rotable bonds: 9
Rule of 5 violations (Lipinski): 2
SMILES: O=C(Nc1cc(ccc1N1CCCC1)S(=O)(=O)N1CCOCC1)COC(=O)c1ccccc1Br
InChi: 1S/C23H26BrN3O6S/c24-19-6-2-1-5-18(19)23(29)33-16-22(28)25-20-15-17(7-8-21(20)26-9-3-4-10-26)34(30,31)27-11-13-32-14-12-27/h1-2,5-8,15H,3-4,9-14,16H2,(H,25,28)
InChiKey: DNJNOZAPZYSGHT-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

[2-[(5-morpholinosulfonyl-2-pyrrolidin-1-yl-phenyl)amino]-2-oxo-ethyl] 2-bromobenzoate
2-bromobenzoic acid [2-[(5-morpholinosulfonyl-2-1-pyrrolidinylphenyl)amino]-2-oxoethyl] ester
2-bromobenzoic acid [2-keto-2-[(5-morpholinosulfonyl-2-pyrrolidin-1-yl-phenyl)amino]ethyl] ester
[2-[(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-yl-phenyl)amino]-2-oxo-ethyl] 2-bromobenzoate
MLS000774496
SMR000371781
T0505-7557

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	euchromatic histone-lysine N-methyltransferase 2	Starlite/ChEMBL	No references
Homo sapiens	geminin, DNA replication inhibitor	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	Pre-SET motif family protein	Get druggable targets OG5_131470	All targets in OG5_131470
Trichomonas vaginalis	set domain proteins, putative	Get druggable targets OG5_131470	All targets in OG5_131470
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	Get druggable targets OG5_131470	All targets in OG5_131470
Onchocerca volvulus		Get druggable targets OG5_131470	All targets in OG5_131470

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X	geminin, DNA replication inhibitor	209 aa	176 aa	27.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Leishmania major	proteasome beta 6 subunit, putative,20S proteasome beta 6 subunit, putative	0.0902	0.7605	0.7224
Brugia malayi	proteasome subunit alpha type 6	0.0228	0.1372	0.1372
Brugia malayi	Proteasome A-type and B-type family protein	0.0228	0.1372	0.1372
Trypanosoma cruzi	proteasome beta 6 subunit, putative	0.0902	0.7605	0.7224
Giardia lamblia	Proteasome subunit beta type 1	0.0902	0.7605	0.7224
Brugia malayi	proteasome subunit alpha type 1	0.0228	0.1372	0.1372
Brugia malayi	proteasome subunit alpha type 2	0.0228	0.1372	0.1372
Loa Loa (eye worm)	proteasome A-type and B-type family protein	0.0228	0.1372	0.1372
Echinococcus granulosus	proteasome subunit alpha type 6	0.0228	0.1372	0.1372
Trypanosoma brucei	proteasome subunit beta type-2, putative	0.0559	0.4431	0.3546
Echinococcus granulosus	Proteasome subunit alpha beta	0.0228	0.1372	0.1372
Brugia malayi	proteasome subunit beta type 1	0.0902	0.7605	0.7605
Wolbachia endosymbiont of Brugia malayi	ATP-dependent protease peptidase subunit	0.0228	0.1372	0.5
Schistosoma mansoni	proteasome subunit alpha 6 (T01 family)	0.0228	0.1372	0.1372
Schistosoma mansoni	proteasome subunit alpha 7 (T01 family)	0.0228	0.1372	0.1372
Echinococcus granulosus	proteasome prosome macropain	0.1161	1	1
Plasmodium vivax	proteasome subunit beta type-2, putative	0.0559	0.4431	0.3546
Plasmodium vivax	proteasome subunit beta type-5, putative	0.1161	1	1
Schistosoma mansoni	proteasome subunit beta 2 (T01 family)	0.0559	0.4431	0.4431
Loa Loa (eye worm)	20S proteasome alpha5 subunit	0.0228	0.1372	0.1372
Trypanosoma brucei	proteasome subunit beta type-5, putative	0.1161	1	1
Schistosoma mansoni	proteasome subunit beta 2 (T01 family)	0.0559	0.4431	0.4431
Schistosoma mansoni	proteasome subunit alpha 3 (T01 family)	0.0228	0.1372	0.1372
Loa Loa (eye worm)	proteasome subunit alpha type 6	0.0228	0.1372	0.1372
Echinococcus granulosus	proteasome subunit beta t family	0.0228	0.1372	0.1372
Trichomonas vaginalis	set domain proteins, putative	0.0286	0.1908	0.0621
Schistosoma mansoni	proteasome subunit beta 3 (T01 family)	0.0228	0.1372	0.1372
Plasmodium falciparum	proteasome subunit beta type-5	0.1161	1	1
Echinococcus multilocularis	Proteasome, subunit alpha beta	0.0228	0.1372	0.1372
Loa Loa (eye worm)	proteasome subunit beta type 3	0.0228	0.1372	0.1372
Entamoeba histolytica	proteasome subunit beta type 1, putative	0.0902	0.7605	0.7224
Trypanosoma cruzi	proteasome subunit beta type-2, putative	0.0559	0.4431	0.3546
Echinococcus multilocularis	proteasome (prosome macropain) subunit alpha	0.0228	0.1372	0.1372
Onchocerca volvulus	Notchless protein homolog	0.0228	0.1372	0.719
Toxoplasma gondii	proteasome subunit beta type 2, putative	0.0559	0.4431	0.3546
Brugia malayi	proteasome subunit beta type 2	0.0559	0.4431	0.4431
Trichomonas vaginalis	Family T1, proteasome beta subunit, threonine peptidase	0.0902	0.7605	0.7224
Trypanosoma cruzi	20S proteasome subunit	0.0559	0.4431	0.3546
Schistosoma mansoni	subfamily T1A non-peptidase homologue (T01 family)	0.0228	0.1372	0.1372
Echinococcus multilocularis	proteasome subunit alpha type 6	0.0228	0.1372	0.1372
Echinococcus granulosus	20S proteasome subunit alpha 6	0.0228	0.1372	0.1372
Brugia malayi	Proteasome A-type and B-type family protein	0.0228	0.1372	0.1372
Schistosoma mansoni	proteasome subunit beta 2 (T01 family)	0.0228	0.1372	0.1372
Echinococcus multilocularis	proteasome (prosome, macropain) subunit, beta	0.0902	0.7605	0.7605
Echinococcus multilocularis	proteasome (prosome, macropain)	0.1161	1	1
Onchocerca volvulus		0.0286	0.1908	1
Schistosoma mansoni	proteasome subunit beta 3 (T01 family)	0.0228	0.1372	0.1372
Schistosoma mansoni	proteasome subunit beta 4 (T01 family)	0.0228	0.1372	0.1372
Echinococcus granulosus	proteasome prosome macropain subunit alpha	0.0228	0.1372	0.1372
Brugia malayi	proteasome subunit alpha type 4	0.0228	0.1372	0.1372
Schistosoma mansoni	hypothetical protein	0.0205	0.1155	0.1155
Brugia malayi	proteasome subunit beta type 3	0.0228	0.1372	0.1372
Brugia malayi	Proteasome A-type and B-type family protein	0.0228	0.1372	0.1372
Echinococcus granulosus	proteasome prosome macropain subunit beta	0.0902	0.7605	0.7605
Echinococcus granulosus	geminin	0.0205	0.1155	0.1155
Echinococcus multilocularis	proteasome subunit beta type 6	0.0228	0.1372	0.1372
Schistosoma mansoni	proteasome catalytic subunit 2 (T01 family)	0.0228	0.1372	0.1372
Brugia malayi	proteasome subunit alpha type 3	0.0228	0.1372	0.1372
Brugia malayi	Pre-SET motif family protein	0.0251	0.1587	0.1587
Schistosoma mansoni	proteasome catalytic subunit 3 (T01 family)	0.1161	1	1
Loa Loa (eye worm)	proteasome A-type and B-type family protein	0.1161	1	1
Schistosoma mansoni	subfamily T1A non-peptidase homologue (T01 family)	0.0228	0.1372	0.1372
Trypanosoma cruzi	proteasome subunit beta type-5, putative	0.1161	1	1
Loa Loa (eye worm)	PAS-3 protein	0.0228	0.1372	0.1372
Schistosoma mansoni	subfamily T1A non-peptidase homologue (T01 family)	0.0228	0.1372	0.1372
Brugia malayi	20S proteasome alpha5 subunit	0.0228	0.1372	0.1372
Echinococcus multilocularis	20S proteasome subunit alpha 6	0.0228	0.1372	0.1372
Trypanosoma brucei	proteasome beta 6 subunit	0.0902	0.7605	0.7224
Loa Loa (eye worm)	proteasome A-type and B-type family protein	0.0228	0.1372	0.1372
Giardia lamblia	Proteasome subunit beta type 5 precursor	0.1161	1	1
Echinococcus granulosus	subfamily T1A non peptidase ue	0.0228	0.1372	0.1372
Schistosoma mansoni	proteasome subunit beta 1 (T01 family)	0.0902	0.7605	0.7605
Mycobacterium leprae	proteasome (beta subunit) PrcB	0.1161	1	1
Mycobacterium tuberculosis	Proteasome beta subunit PrcB; assembles with alpha subunit PrcA.	0.1161	1	1
Trichomonas vaginalis	Family T1, proteasome beta subunit, threonine peptidase	0.1161	1	1
Echinococcus multilocularis	proteasome subunit beta type 7	0.0228	0.1372	0.1372
Plasmodium falciparum	proteasome subunit beta type-1, putative	0.0902	0.7605	0.7224
Giardia lamblia	Proteasome subunit beta type 2	0.0559	0.4431	0.3546
Schistosoma mansoni	hypothetical protein	0.0205	0.1155	0.1155
Echinococcus granulosus	proteasome prosome macropain subunit beta type	0.0228	0.1372	0.1372
Echinococcus granulosus	proteasome prosome macropain subunit beta	0.0559	0.4431	0.4431
Plasmodium falciparum	proteasome subunit beta type-2, putative	0.0559	0.4431	0.3546
Entamoeba histolytica	probable proteasome subunit beta type 2, putative	0.0559	0.4431	0.3546
Plasmodium vivax	proteasome subunit beta type-1, putative	0.0902	0.7605	0.7224
Echinococcus multilocularis	Proteasome subunit alpha type 7	0.0228	0.1372	0.1372
Trichomonas vaginalis	Family T1, proteasome beta subunit, threonine peptidase	0.0559	0.4431	0.3546
Loa Loa (eye worm)	proteasome subunit alpha type 7-1	0.0228	0.1372	0.1372
Toxoplasma gondii	proteasome subunit beta type, putative	0.1161	1	1
Echinococcus multilocularis	subfamily T1A non peptidase ue	0.0228	0.1372	0.1372
Entamoeba histolytica	proteasome subunit beta type 5 precursor, putative	0.1161	1	1
Loa Loa (eye worm)	proteasome subunit beta type 1	0.0902	0.7605	0.7605
Trypanosoma cruzi	proteasome subunit beta type-5, putative	0.1161	1	1
Schistosoma mansoni	proteasome catalytic subunit 1 (T01 family)	0.0228	0.1372	0.1372
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0251	0.1587	0.1587
Echinococcus granulosus	proteasome subunit alpha type 2	0.0228	0.1372	0.1372
Loa Loa (eye worm)	proteasome subunit alpha type 2	0.0228	0.1372	0.1372
Echinococcus multilocularis	proteasome (prosome, macropain) subunit, beta	0.0559	0.4431	0.4431
Brugia malayi	Proteasome subunit alpha type 1	0.0228	0.1372	0.1372
Schistosoma mansoni	proteasome subunit alpha 1 (T01 family)	0.0228	0.1372	0.1372
Leishmania major	proteasome beta 5 subunit, putative	0.1161	1	1
Echinococcus granulosus	Proteasome subunit alpha type 7	0.0228	0.1372	0.1372
Trypanosoma cruzi	proteasome beta 6 subunit, putative	0.0902	0.7605	0.7224
Echinococcus multilocularis	Proteasome subunit alpha type 7	0.0228	0.1372	0.1372
Leishmania major	proteasome beta 2 subunit, putative	0.0559	0.4431	0.3546
Echinococcus granulosus	proteasome subunit beta type 7	0.0228	0.1372	0.1372
Echinococcus granulosus	proteasome subunit beta type 6	0.0228	0.1372	0.1372
Echinococcus multilocularis	geminin	0.0205	0.1155	0.1155
Toxoplasma gondii	proteasome subunit beta type 1, putative	0.0902	0.7605	0.7224
Loa Loa (eye worm)	proteasome subunit alpha type 3	0.0228	0.1372	0.1372
Echinococcus multilocularis	proteasome (prosome macropain) subunit beta type	0.0228	0.1372	0.1372
Mycobacterium ulcerans	proteasome PrcB	0.1161	1	1
Echinococcus multilocularis	proteasome subunit beta (t family) proteasome (prosome macropain) subunit beta	0.0228	0.1372	0.1372
Schistosoma mansoni	proteasome subunit alpha 4 (T01 family)	0.0228	0.1372	0.1372
Schistosoma mansoni	proteasome subunit alpha 2 (T01 family)	0.0228	0.1372	0.1372
Echinococcus multilocularis	Proteasome subunit alpha type 7	0.0228	0.1372	0.1372
Brugia malayi	Proteasome subunit alpha type 7-1	0.0228	0.1372	0.1372
Loa Loa (eye worm)	proteasome subunit alpha type 1	0.0228	0.1372	0.1372
Loa Loa (eye worm)	proteasome A-type and B-type family protein	0.0228	0.1372	0.1372
Trichomonas vaginalis	Family T1, proteasome beta subunit, threonine peptidase	0.0559	0.4431	0.3546
Echinococcus multilocularis	proteasome subunit alpha type 2	0.0228	0.1372	0.1372
Loa Loa (eye worm)	proteasome subunit beta type 2	0.0559	0.4431	0.4431

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.4611 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	5.8584 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	14.1254 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404]	ChEMBL.	No reference
Potency (functional)	18.526 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	29.0929 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	63.0957 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	ChEMBL.	No reference
Potency (functional)	70.7946 uM	PUBCHEM_BIOASSAY: Inhibitors of Regulator of G Protein Signaling (RGS) 4: qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504856]	ChEMBL.	No reference
Potency (functional)	79.4328 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391]	ChEMBL.	No reference
Potency (functional)	79.4328 uM	PUBCHEM_BIOASSAY: Inhibitors of TCP-1 ring complex (TRiC) of Methanococcus maripaludis (MmCpn): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488991]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23

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: CHEMBL1728056

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 1503867