Detailed information for compound 1432921

Basic information

Technical information
  • TDR Targets ID: 1432921
  • Name: SMR000495892
  • MW: 402.444 | Formula: C20H26N4O5
  • H donors: 3 H acceptors: 6 LogP: 0.13 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)C(=O)O.CCN(CC(=O)Nc1c2CCN(c2nc2c1cccc2)C)CC
  • InChi: 1S/C18H24N4O.C2H2O4/c1-4-22(5-2)12-16(23)20-17-13-8-6-7-9-15(13)19-18-14(17)10-11-21(18)3;3-1(4)2(5)6/h6-9H,4-5,10-12H2,1-3H3,(H,19,20,23);(H,3,4)(H,5,6)
  • InChiKey: VWKQHWSLJXAQJB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • MLS001008603
  • N~2~,N~2~-diethyl-N~1~-(1-methyl-2,3-dihydro-1H-pyrrolo[2,3-b]quinolin-4-yl)glycinamide diethanedioate

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lysine (K)-specific demethylase 4A Starlite/ChEMBL No references
Giardia intestinalis Putative fructose-1,6-bisphosphate aldolase Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis Transcription factor, JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Schistosoma japonicum JmjC domain-containing histone demethylation protein 3C, putative Get druggable targets OG5_127917 All targets in OG5_127917
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Schistosoma mansoni jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum Probable JmjC domain-containing histone demethylation protein 3B, putative Get druggable targets OG5_127917 All targets in OG5_127917
Treponema pallidum fructose-bisphosphate aldolase Get druggable targets OG5_129214 All targets in OG5_129214
Loa Loa (eye worm) jmjC domain-containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Plasmodium yoelii hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Brugia malayi jmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Giardia lamblia Fructose-bisphosphate aldolase Get druggable targets OG5_129214 All targets in OG5_129214
Echinococcus granulosus Transcription factor JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Candida albicans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 358 aa 22.6 %
Mycobacterium ulcerans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 26.9 %
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 25.5 %
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 25.8 %
Candida albicans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 358 aa 22.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0164 0.1382 0.1382
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0115 0.0865 0.0865
Schistosoma mansoni jumonji/arid domain-containing protein 0.0043 0.0086 0.0086
Loa Loa (eye worm) PHD-finger family protein 0.0035 0.0007 0.0007
Loa Loa (eye worm) hypothetical protein 0.006 0.0277 0.0277
Treponema pallidum fructose-bisphosphate aldolase 0.0353 0.3411 0.5
Brugia malayi hypothetical protein 0.0164 0.1382 0.1382
Echinococcus granulosus peregrin 0.0035 0.0007 0.0007
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.3411 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0164 0.1382 0.1382
Echinococcus granulosus lysine specific demethylase 5A 0.0043 0.0086 0.0086
Loa Loa (eye worm) hypothetical protein 0.0164 0.1382 0.1382
Plasmodium falciparum phd finger protein, putative 0.0035 0.0007 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.1174 0.1174
Schistosoma mansoni neuroligin 3 (S09 family) 0.0164 0.1382 0.1382
Loa Loa (eye worm) acetylcholinesterase 1 0.0968 1 1
Echinococcus multilocularis acetylcholinesterase 0.0968 1 1
Echinococcus multilocularis para nitrobenzyl esterase 0.0164 0.1382 0.1382
Echinococcus multilocularis BC026374 protein (S09 family) 0.0164 0.1382 0.1382
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0164 0.1382 0.1382
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.1174 0.1174
Loa Loa (eye worm) hypothetical protein 0.0164 0.1382 0.1382
Echinococcus granulosus jumonji domain containing protein 0.0049 0.0155 0.0155
Echinococcus multilocularis neuroligin 0.0164 0.1382 0.1382
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.3411 1
Brugia malayi jmjC domain containing protein 0.0043 0.0086 0.0086
Onchocerca volvulus 0.0164 0.1382 1
Schistosoma mansoni BC026374 protein (S09 family) 0.0164 0.1382 0.1382
Echinococcus granulosus acetylcholinesterase 0.0968 1 1
Loa Loa (eye worm) hypothetical protein 0.0164 0.1382 0.1382
Echinococcus multilocularis PHD finger protein rhinoceros 0.0035 0.0007 0.0007
Schistosoma mansoni acetylcholinesterase 0.0164 0.1382 0.1382
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0353 0.3411 0.5
Brugia malayi Carboxylesterase family protein 0.0164 0.1382 0.1382
Brugia malayi MH2 domain containing protein 0.0144 0.1174 0.1174
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.3411 1
Echinococcus multilocularis acetylcholinesterase 0.0968 1 1
Echinococcus granulosus carboxylesterase 5A 0.0968 1 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.3411 1
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0172 0.1477 0.5
Echinococcus granulosus BC026374 protein S09 family 0.0164 0.1382 0.1382
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.3411 1
Brugia malayi PHD-finger family protein 0.0035 0.0007 0.0007
Schistosoma mansoni jumonji domain containing protein 0.0092 0.0611 0.0611
Loa Loa (eye worm) hypothetical protein 0.0968 1 1
Loa Loa (eye worm) carboxylesterase 0.0164 0.1382 0.1382
Echinococcus multilocularis jumonji domain containing protein 0.0049 0.0155 0.0155
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0164 0.1382 0.1382
Loa Loa (eye worm) hypothetical protein 0.0035 0.0007 0.0007
Giardia lamblia Fructose-bisphosphate aldolase 0.0353 0.3411 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0043 0.0086 0.0086
Schistosoma mansoni hypothetical protein 0.0035 0.0007 0.0007
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.3411 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.3411 1
Brugia malayi Carboxylesterase family protein 0.0164 0.1382 0.1382
Echinococcus multilocularis peregrin 0.0035 0.0007 0.0007
Loa Loa (eye worm) hypothetical protein 0.0968 1 1
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0035 0.0007 0.0007
Echinococcus granulosus para nitrobenzyl esterase 0.0164 0.1382 0.1382
Onchocerca volvulus 0.0164 0.1382 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.3411 1
Echinococcus granulosus PHD finger protein rhinoceros 0.0035 0.0007 0.0007
Loa Loa (eye worm) carboxylesterase 0.0164 0.1382 0.1382
Onchocerca volvulus Alhambra homolog 0.0035 0.0007 0.0051
Brugia malayi jmjC domain containing protein 0.0115 0.0865 0.0865
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0115 0.0865 0.0865
Loa Loa (eye worm) carboxylesterase 0.0968 1 1
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0172 0.1477 1
Toxoplasma gondii PHD-finger domain-containing protein 0.0035 0.0007 0.5
Loa Loa (eye worm) hypothetical protein 0.0164 0.1382 0.1382
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0164 0.1382 0.1382
Loa Loa (eye worm) jmjC domain-containing protein 0.0043 0.0086 0.0086
Onchocerca volvulus 0.0164 0.1382 1
Onchocerca volvulus 0.0164 0.1382 1
Plasmodium vivax hypothetical protein, conserved 0.0035 0.0007 0.5
Brugia malayi Bromodomain containing protein 0.0035 0.0007 0.0007
Toxoplasma gondii PHD-finger domain-containing protein 0.0035 0.0007 0.5
Onchocerca volvulus 0.0164 0.1382 1
Echinococcus granulosus acetylcholinesterase 0.0968 1 1
Loa Loa (eye worm) hypothetical protein 0.0164 0.1382 0.1382
Brugia malayi Carboxylesterase family protein 0.0164 0.1382 0.1382
Echinococcus multilocularis carboxylesterase 5A 0.0968 1 1
Brugia malayi Carboxylesterase family protein 0.0968 1 1
Echinococcus multilocularis lysine specific demethylase 5A 0.0043 0.0086 0.0086
Echinococcus granulosus neuroligin 0.0164 0.1382 0.1382
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0968 1 1
Loa Loa (eye worm) hypothetical protein 0.0164 0.1382 0.1382
Loa Loa (eye worm) jmjC domain-containing protein 0.0073 0.0409 0.0409
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0172 0.1477 1
Brugia malayi Carboxylesterase family protein 0.0164 0.1382 0.1382
Schistosoma mansoni gliotactin 0.0164 0.1382 0.1382
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0353 0.3411 0.5
Loa Loa (eye worm) hypothetical protein 0.0164 0.1382 0.1382

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.5623 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 3.9811 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) = 14.1254 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ] ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.1189 uM PubChem BioAssay. Inhibitors of Secretory Acid Sphingomyelinase (S-ASM): qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1473, AID2293, AID2577, AID2578, AID2587, AID2588, AID2589, AID2590, AID2592, AID2593, AID2595, AID2596, AID2597, AID2613, AID2671, AID488845] ChEMBL. No reference
Potency (functional) 44.6684 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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