Detailed information for compound 1447552

Basic information

Technical information
  • TDR Targets ID: 1447552
  • Name: [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoeth yl] 2-(1,3-dioxoisoindol-2-yl)propanoate
  • MW: 397.424 | Formula: C21H23N3O5
  • H donors: 0 H acceptors: 5 LogP: 2.14 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(N1C(=O)c2c(C1=O)cccc2)C(=O)OCC(=O)N(C1(CCCCC1)C#N)C
  • InChi: 1S/C21H23N3O5/c1-14(24-18(26)15-8-4-5-9-16(15)19(24)27)20(28)29-12-17(25)23(2)21(13-22)10-6-3-7-11-21/h4-5,8-9,14H,3,6-7,10-12H2,1-2H3
  • InChiKey: LMMLOZLEZBXMCQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [2-[(1-cyanocyclohexyl)-methyl-amino]-2-oxo-ethyl] 2-(1,3-dioxoisoindolin-2-yl)propanoate
  • 2-(1,3-dioxo-2-isoindolinyl)propanoic acid [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] ester
  • 2-(1,3-diketoisoindolin-2-yl)propionic acid [2-[(1-cyanocyclohexyl)-methyl-amino]-2-keto-ethyl] ester
  • [2-[(1-cyanocyclohexyl)-methyl-amino]-2-oxo-ethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate
  • T5495101

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens relaxin/insulin-like family peptide receptor 1 Starlite/ChEMBL No references
Homo sapiens relaxin/insulin-like family peptide receptor 2 Starlite/ChEMBL No references
Homo sapiens arginine vasopressin receptor 1B Starlite/ChEMBL No 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
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0022 0.0115 0.0204
Echinococcus multilocularis dna polymerase kappa 0.0022 0.0115 0.0056
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0115 0.0115
Loa Loa (eye worm) RNA binding protein 0.0071 0.0912 0.0815
Schistosoma mansoni tar DNA-binding protein 0.0071 0.0912 0.0858
Brugia malayi Thioredoxin reductase 0.0055 0.0651 0.0595
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) 0.0041 0.0426 0.037
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0041 0.0426 0.037
Brugia malayi ImpB/MucB/SamB family protein 0.0022 0.0115 0.0056
Trypanosoma cruzi DNA polymerase kappa, putative 0.0022 0.0115 0.0056
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0041 0.0426 0.037
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0352 0.5529 0.5529
Toxoplasma gondii exonuclease III APE 0.0022 0.0105 0.0047
Toxoplasma gondii hypothetical protein 0.0057 0.0678 0.0623
Schistosoma mansoni DNA polymerase eta 0.0052 0.0603 0.0547
Echinococcus granulosus ubiquitin specific protease 41 0.0041 0.0426 0.037
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0019 0.0059 0.0059
Brugia malayi Hexokinase family protein 0.0624 1 1
Echinococcus multilocularis ubiquitin specific protease 41 0.0041 0.0426 0.037
Mycobacterium ulcerans DNA polymerase IV 0.0022 0.0115 0.0204
Onchocerca volvulus 0.0624 1 1
Leishmania major hexokinase, putative 0.0624 1 1
Loa Loa (eye worm) hypothetical protein 0.0198 0.3006 0.2931
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.014 0.2041 1
Entamoeba histolytica ubiquitin carboxyl-terminal hydrolase domain containing protein 0.0041 0.0426 0.0325
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0115 0.0115
Trypanosoma cruzi DNA polymerase eta, putative 0.0037 0.0348 0.029
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0115 0.0115
Echinococcus multilocularis Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 0.0041 0.0426 0.037
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0037 0.0348 0.029
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0041 0.0426 1
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0022 0.0105 0.0047
Brugia malayi Hexokinase family protein 0.0392 0.6179 0.6156
Leishmania major DNA polymerase kappa, putative 0.0022 0.0115 0.0056
Loa Loa (eye worm) hypothetical protein 0.0198 0.3006 0.2931
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.0019 0.0059 0.0059
Loa Loa (eye worm) hexokinase 0.0624 1 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0022 0.0105 0.0047
Trypanosoma cruzi DNA polymerase kappa, putative 0.0022 0.0115 0.0056
Loa Loa (eye worm) hexokinase 0.0392 0.6179 0.6138
Trypanosoma brucei DNA polymerase beta thumb, putative 0.005 0.0558 0.0558
Trypanosoma brucei DNA polymerase eta, putative 0.0052 0.0603 0.0603
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0041 0.0426 1
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0022 0.0115 0.001
Loa Loa (eye worm) hexokinase type II 0.0624 1 1
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0022 0.0115 0.1518
Plasmodium falciparum glutathione reductase 0.0055 0.0651 0.0595
Entamoeba histolytica hexokinase 1 0.0624 1 1
Toxoplasma gondii thioredoxin reductase 0.0055 0.0651 0.0595
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0022 0.0105 0.0105
Mycobacterium tuberculosis Probable reductase 0.0126 0.1811 0.6411
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0126 0.1811 0.6411
Loa Loa (eye worm) hexokinase 0.0624 1 1
Echinococcus granulosus dna polymerase kappa 0.0022 0.0115 0.0056
Echinococcus granulosus hexokinase type 2 0.0624 1 1
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0022 0.0105 0.0047
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 0.0041 0.0426 0.037
Plasmodium vivax thioredoxin reductase, putative 0.0055 0.0651 0.0595
Plasmodium falciparum hexokinase 0.0624 1 1
Leishmania major hexokinase, putative 0.0624 1 1
Trypanosoma cruzi DNA polymerase eta, putative 0.0052 0.0603 0.0547
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 0.0041 0.0426 0.037
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0126 0.1811 0.6411
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0019 0.0059 0.0059
Echinococcus granulosus tar DNA binding protein 0.0071 0.0912 0.0858
Schistosoma mansoni ap endonuclease 0.0022 0.0105 0.0047
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0022 0.0105 1
Schistosoma mansoni tar DNA-binding protein 0.0071 0.0912 0.0858
Schistosoma mansoni hexokinase 0.0624 1 1
Trypanosoma brucei unspecified product 0.0022 0.0115 0.0115
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0022 0.0105 0.0047
Brugia malayi Hexokinase family protein 0.0193 0.2918 0.2876
Schistosoma mansoni ap endonuclease 0.0022 0.0105 0.0047
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.0019 0.0059 0.0059
Trypanosoma brucei hexokinase, putative 0.0624 1 1
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0019 0.0059 0.5
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0022 0.0105 0.0047
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0115 0.0115
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0071 0.0912 0.0815
Schistosoma mansoni tar DNA-binding protein 0.0071 0.0912 0.0858
Trypanosoma cruzi trypanothione reductase, putative 0.0055 0.0651 0.0595
Trypanosoma brucei trypanothione reductase 0.0055 0.0651 0.0651
Onchocerca volvulus 0.0624 1 1
Trypanosoma brucei DNA polymerase IV, putative 0.0022 0.0115 0.0115
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0115 0.0115
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0022 0.0115 0.0056
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0022 0.0115 0.0056
Leishmania major mitochondrial DNA polymerase beta 0.0352 0.5529 0.5502
Trypanosoma cruzi hexokinase, putative 0.0624 1 1
Echinococcus multilocularis hexokinase type 2 0.0624 1 1
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0022 0.0105 0.017
Mycobacterium ulcerans hypothetical protein 0.0185 0.2792 1
Plasmodium vivax hexokinase, putative 0.0624 1 1
Entamoeba histolytica deoxycytidyl transferase, putative 0.0022 0.0115 0.001
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0352 0.5529 0.5502
Leishmania major ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative 0.0041 0.0426 0.037
Loa Loa (eye worm) glutathione reductase 0.0055 0.0651 0.0551
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0115 0.0115
Leishmania major DNA polymerase eta, putative 0.0052 0.0603 0.0547
Echinococcus multilocularis hexokinase 0.0624 1 1
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0022 0.0105 0.1262
Mycobacterium ulcerans DNA polymerase IV 0.0022 0.0115 0.0204
Trichomonas vaginalis ap endonuclease, putative 0.0022 0.0105 0.1262
Loa Loa (eye worm) hypothetical protein 0.0426 0.674 0.6705
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.014 0.2041 0.7254
Trypanosoma brucei hexokinase 0.0624 1 1
Echinococcus granulosus hexokinase 0.0624 1 1
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0167 0.2482 0.2438
Brugia malayi ImpB/MucB/SamB family protein 0.0052 0.0603 0.0547
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.005 0.0558 0.0502
Plasmodium vivax glutathione reductase, putative 0.0055 0.0651 0.0595
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0055 0.0651 0.2165
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0167 0.2482 0.2482
Brugia malayi RNA binding protein 0.0071 0.0912 0.0858
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.005 0.0558 0.0502
Mycobacterium tuberculosis Conserved hypothetical protein 0.0185 0.2792 1
Schistosoma mansoni tar DNA-binding protein 0.0071 0.0912 0.0858
Schistosoma mansoni terminal deoxycytidyl transferase 0.0022 0.0115 0.0056
Plasmodium falciparum thioredoxin reductase 0.0055 0.0651 0.0595
Trichomonas vaginalis conserved hypothetical protein 0.0041 0.0426 1
Mycobacterium tuberculosis Probable dehydrogenase 0.0126 0.1811 0.6411
Brugia malayi RNA recognition motif domain containing protein 0.0071 0.0912 0.0858
Trypanosoma brucei DNA polymerase IV, putative 0.0022 0.0115 0.0115
Loa Loa (eye worm) hexokinase 0.0193 0.2918 0.2843
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0022 0.0105 0.0047
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0115 0.0115
Leishmania major trypanothione reductase 0.0055 0.0651 0.0595
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.005 0.0558 0.0502
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0352 0.5529 0.5502
Trichomonas vaginalis DNA polymerase eta, putative 0.0022 0.0115 0.1518
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) 0.0041 0.0426 0.037
Echinococcus multilocularis tar DNA binding protein 0.0071 0.0912 0.0858
Echinococcus granulosus dna polymerase eta 0.0052 0.0603 0.0547
Brugia malayi exodeoxyribonuclease III family protein 0.0022 0.0105 0.0047
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0022 0.0115 0.0056
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0115 0.0115
Loa Loa (eye worm) hypothetical protein 0.0041 0.0426 0.0325
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0022 0.0105 0.017
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0115 0.0115
Brugia malayi glutathione reductase 0.0055 0.0651 0.0595
Echinococcus granulosus Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 0.0041 0.0426 0.037
Echinococcus granulosus hexokinase 0.0624 1 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0022 0.0115 0.0056
Echinococcus multilocularis dna polymerase eta 0.0052 0.0603 0.0547
Loa Loa (eye worm) thioredoxin reductase 0.0055 0.0651 0.0551
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.014 0.2041 0.7254
Schistosoma mansoni tar DNA-binding protein 0.0071 0.0912 0.0858
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0115 0.0115
Trypanosoma brucei DNA polymerase IV, putative 0.0022 0.0115 0.0115
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative 0.0041 0.0426 0.0426
Toxoplasma gondii hexokinase 0.0624 1 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.0022 0.0115 0.0204
Brugia malayi TAR-binding protein 0.0071 0.0912 0.0858
Trypanosoma brucei hexokinase 0.0624 1 1
Loa Loa (eye worm) hypothetical protein 0.0052 0.0603 0.0503
Mycobacterium tuberculosis Probable oxidoreductase 0.014 0.2041 0.7254
Trypanosoma cruzi DNA polymerase kappa, putative 0.0022 0.0115 0.0056
Trichomonas vaginalis ap endonuclease, putative 0.0022 0.0105 0.1262
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0126 0.1811 0.6411
Entamoeba histolytica hexokinase 2 0.0624 1 1
Echinococcus granulosus hexokinase 0.0624 1 1
Brugia malayi hexokinase type II 0.0198 0.3006 0.2964
Loa Loa (eye worm) TAR-binding protein 0.0071 0.0912 0.0815
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.006 0.0736 0.0681
Echinococcus granulosus thioredoxin glutathione reductase 0.0055 0.0651 0.0595
Echinococcus multilocularis hexokinase 0.0624 1 1
Echinococcus multilocularis hexokinase 0.0624 1 1
Leishmania major DNA polymerase eta, putative 0.0037 0.0348 0.029
Echinococcus multilocularis thioredoxin glutathione reductase 0.0055 0.0651 0.0595
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 8 0.0041 0.0426 0.037
Trypanosoma cruzi hexokinase, putative 0.0624 1 1
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0022 0.0105 0.0047
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0022 0.0115 0.0056
Giardia lamblia DINP protein human, muc B family 0.0022 0.0115 0.1518
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0126 0.1811 0.6411
Giardia lamblia Ubiquitin carboxyl-terminal hydrolase 4 0.0041 0.0426 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0167 0.2482 0.2438
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0022 0.0105 0.0047
Onchocerca volvulus 0.0624 1 1
Treponema pallidum hexokinase (hxk) 0.0624 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 13.7614 uM PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1: V1B Hit Validation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2676, AID2703, AID489012] ChEMBL. No reference
Potency (functional) 15.4405 uM PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1: RXFP2 Hit Validation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2676, AID2703, AID489012] ChEMBL. No reference
Potency (functional) 15.4405 uM PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1: THP1 Hit Validation. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 17.3245 uM PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1: RXFP1 Hit Validation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2676, AID2703, AID489043, AID492948] ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] 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

Bibliographic References

No literature references available for this target.

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