Detailed information for compound 1503867

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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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
Onchocerca volvulus 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

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 %

Obtained from network model

Ranking Plot


Putative Targets List


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

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

Bibliographic References

No literature references available for this target.

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