Detailed information for compound 1591583

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 379.495 | Formula: C23H29N3O2
  • H donors: 0 H acceptors: 2 LogP: 5.44 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC(C(=O)N(c1c(C)nc2n1cccc2OCc1ccccc1C)C)CC
  • InChi: 1S/C23H29N3O2/c1-6-18(7-2)23(27)25(5)22-17(4)24-21-20(13-10-14-26(21)22)28-15-19-12-9-8-11-16(19)3/h8-14,18H,6-7,15H2,1-5H3
  • InChiKey: AVYNXGJDVCVWCY-UHFFFAOYSA-N  

Network

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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 parathyroid hormone 1 receptor Starlite/ChEMBL No references
Human immunodeficiency virus 1 Aberrant vpr protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04588 secretin receptor, putative Get druggable targets OG5_139196 All targets in OG5_139196

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
Echinococcus granulosus malate dehydrogenase 0.1331 0.6685 0.4317
Brugia malayi Malate dehydrogenase, cytoplasmic 0.1428 0.7216 0.7216
Echinococcus granulosus cytosolic malate dehydrogenase 0.1428 0.7216 0.5227
Trichomonas vaginalis malate dehydrogenase, putative 0.1428 0.7216 1
Loa Loa (eye worm) hypothetical protein 0.1939 1 1
Giardia lamblia Malate dehydrogenase 0.1428 0.7216 0.5
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.1428 0.7216 1
Brugia malayi Probable malate dehydrogenase, mitochondrial precursor 0.1331 0.6685 0.6685
Toxoplasma gondii lactate dehydrogenase LDH1 0.1939 1 0.5
Leishmania major cytosolic malate dehydrogenase 0.1428 0.7216 0.4115
Mycobacterium tuberculosis Probable malate dehydrogenase Mdh 0.1428 0.7216 0.5
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.1428 0.7216 1
Schistosoma mansoni malate dehydrogenase 0.1939 1 1
Loa Loa (eye worm) malate dehydrogenase 0.1428 0.7216 0.7216
Trypanosoma brucei glycosomal malate dehydrogenase 0.1331 0.6685 0.7271
Trypanosoma cruzi cytosolic malate dehydrogenase, putative 0.1428 0.7216 1
Trichomonas vaginalis malate dehydrogenase, putative 0.1428 0.7216 1
Mycobacterium leprae PROBABLE MALATE DEHYDROGENASE MDH 0.1428 0.7216 0.5
Trichomonas vaginalis malate dehydrogenase, putative 0.0879 0.4225 0.3942
Trichomonas vaginalis malate dehydrogenase, putative 0.1428 0.7216 1
Plasmodium vivax malate dehydrogenase, putative 0.1939 1 1
Leishmania major glycosomal malate dehydrogenase 0.1331 0.6685 0.2992
Echinococcus multilocularis lactate dehydrogenase a 0.1939 1 1
Leishmania major malate dehydrogenase, putative 0.1939 1 1
Trypanosoma cruzi cytosolic malate dehydrogenase, putative 0.1428 0.7216 1
Echinococcus granulosus lactate dehydrogenase a 0.1939 1 1
Trypanosoma brucei mitochondrial malate dehydrogenase 0.1331 0.6685 0.7271
Trypanosoma cruzi mitochondrial malate dehydrogenase, putative 0.1331 0.6685 0.7271
Echinococcus granulosus cytosolic malate dehydrogenase 0.1428 0.7216 0.5227
Schistosoma mansoni L-lactate dehydrogenase 0.1939 1 1
Leishmania major mitochondrial malate dehydrogenase 0.1331 0.6685 0.2992
Schistosoma mansoni malate dehydrogenase 0.1331 0.6685 0.2992
Trypanosoma cruzi glycosomal malate dehydrogenase, putative 0.1331 0.6685 0.7271
Schistosoma mansoni malate dehydrogenase 0.1428 0.7216 0.4115
Chlamydia trachomatis malate dehydrogenase 0.1428 0.7216 0.5
Echinococcus granulosus L lactate dehydrogenase B chain 0.1939 1 1
Trypanosoma cruzi malate dehydrogenase, putative 0.1331 0.6685 0.7271
Echinococcus multilocularis cytosolic malate dehydrogenase 0.1428 0.7216 0.5227
Mycobacterium ulcerans malate dehydrogenase 0.1428 0.7216 0.5
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.1428 0.7216 1
Echinococcus multilocularis cytosolic malate dehydrogenase 0.1428 0.7216 0.5227
Entamoeba histolytica malate dehydrogenase, putative 0.1939 1 1
Trichomonas vaginalis malate dehydrogenase, putative 0.1428 0.7216 1
Echinococcus granulosus lactate dehydrogenase a 0.1939 1 1
Schistosoma mansoni malate dehydrogenase 0.1428 0.7216 0.4115
Echinococcus multilocularis lactate dehydrogenase a 0.1939 1 1
Echinococcus multilocularis malate dehydrogenase 0.1331 0.6685 0.4317
Echinococcus granulosus malate dehydrogenase 0.1331 0.6685 0.4317
Echinococcus multilocularis L lactate dehydrogenase B chain 0.1939 1 1
Trichomonas vaginalis malate dehydrogenase, putative 0.1428 0.7216 1
Trypanosoma brucei cytosolic malate dehydrogenase 0.1428 0.7216 1
Echinococcus multilocularis lactate dehydrogenase protein 0.1939 1 1
Plasmodium vivax lactate dehydrogenase 0.1939 1 1
Trichomonas vaginalis malate dehydrogenase, putative 0.1428 0.7216 1
Trichomonas vaginalis malate dehydrogenase, putative 0.1071 0.527 0.6058
Toxoplasma gondii malate dehydrogenase MDH 0.1939 1 0.5
Trypanosoma cruzi glycosomal malate dehydrogenase, putative 0.1331 0.6685 0.7271
Trichomonas vaginalis malate dehydrogenase, putative 0.1428 0.7216 1
Trichomonas vaginalis malate dehydrogenase, putative 0.1428 0.7216 1
Wolbachia endosymbiont of Brugia malayi malate dehydrogenase 0.1939 1 0.5
Leishmania major malate dehydrogenase 0.1331 0.6685 0.2992
Plasmodium falciparum L-lactate dehydrogenase 0.1939 1 1
Toxoplasma gondii lactate dehydrogenase LDH2 0.1939 1 0.5
Echinococcus multilocularis lactate dehydrogenase a 0.1939 1 1
Trichomonas vaginalis malate dehydrogenase, putative 0.1428 0.7216 1
Trichomonas vaginalis malate dehydrogenase, putative 0.1428 0.7216 1
Echinococcus multilocularis malate dehydrogenase 0.1331 0.6685 0.4317
Loa Loa (eye worm) malate dehydrogenase 0.1331 0.6685 0.6685
Trichomonas vaginalis malate dehydrogenase, putative 0.1428 0.7216 1
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.1428 0.7216 1
Echinococcus granulosus lactate dehydrogenase protein 0.1939 1 1
Plasmodium falciparum malate dehydrogenase 0.1939 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 7.0795 uM PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.1254 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] 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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