Detailed information for compound 1707309

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 322.401 | Formula: C20H22N2O2
  • H donors: 2 H acceptors: 2 LogP: 4.72 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCC[C@@H]1Cc2n[nH]c(c2[C@@H](O1)c1cccc2c1cccc2)O
  • InChi: 1S/C20H22N2O2/c1-2-3-9-14-12-17-18(20(23)22-21-17)19(24-14)16-11-6-8-13-7-4-5-10-15(13)16/h4-8,10-11,14,19H,2-3,9,12H2,1H3,(H2,21,22,23)/t14-,19+/m1/s1
  • InChiKey: DJPBNOYWGLLUPX-KUHUBIRLSA-N  


Substructure search Similarity search

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 TAR DNA binding protein Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Immunoglobulin I-set domain containing protein 0.0463 0.1966 0.2039
Onchocerca volvulus Tyrosine kinase homolog 0.0434 0.1827 1
Plasmodium vivax carbamoyl phosphate synthetase, putative 0.0188 0.0686 0.0742
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.0165 0.0171
Mycobacterium leprae Probable propionyl-CoA carboxylase beta chain 5 AccD5 (PCCASE) (PROPANOYL-COA:CARBON DIOXIDE LIGASE) 0.0297 0.1189 0.2905
Trypanosoma cruzi glutamine dependent carbamoyl-phosphate synthase, putative 0.0188 0.0686 0.0874
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0297 0.1189 0.172
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.0834 0.369 0.3682
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0834 0.369 0.3584
Echinococcus multilocularis dihydrolipoyllysine residue succinyltransferase 0.0077 0.0165 0.0152
Brugia malayi dihydrolipoamide S-acetyltransferase precursor, putative 0.0077 0.0165 0.0172
Schistosoma mansoni carbamoyl-phosphate synthetase 0.0188 0.0686 0.0686
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 5 AccD5 0.0297 0.1189 0.2905
Loa Loa (eye worm) TAR-binding protein 0.0076 0.0165 0.0171
Echinococcus multilocularis propionyl coenzyme A carboxylase beta chain 0.0297 0.1189 0.1177
Echinococcus granulosus Biotin lipoyl attachment 0.0077 0.0165 0.0152
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.0834 0.369 1
Trypanosoma cruzi glutamine-dependent carbamoyl-phosphate synthetase, putative 0.0188 0.0686 0.0874
Brugia malayi Lipoamide acyltransferase component of branched-chain alpha-keto aciddehydrogenase complex, mitochondrial precursor 0.0077 0.0165 0.0172
Loa Loa (eye worm) hypothetical protein 0.0077 0.0165 0.0172
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.0373 0.1546 0.5
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0165 0.0165
Toxoplasma gondii acyl-CoA carboxyltransferase beta chain, putative 0.0297 0.1189 0.1041
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0834 0.369 0.5922
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.2189 1 1
Leishmania major acetyl-CoA carboxylase, putative 0.2189 1 1
Loa Loa (eye worm) RNA binding protein 0.0076 0.0165 0.0171
Mycobacterium ulcerans acetyl/propionyl CoA carboxylase subunit beta 0.0297 0.1189 0.2905
Mycobacterium ulcerans carbamoyl phosphate synthase large subunit 0.0188 0.0686 0.1476
Echinococcus multilocularis tar DNA binding protein 0.0076 0.0165 0.0151
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4_2 0.0297 0.1189 0.2905
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.0834 0.369 1
Trypanosoma brucei glutamine hydrolysing (not ammonia-dependent) carbomoyl phosphate synthase, putative 0.0188 0.0686 0.0529
Trypanosoma cruzi acetyl-CoA carboxylase, putative 0.0297 0.1189 0.172
Brugia malayi Carboxyl transferase domain containing protein 0.2113 0.9643 1
Schistosoma mansoni carbamoyl-phosphate synthetase 0.0188 0.0686 0.0686
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0165 0.0165
Toxoplasma gondii pyruvate carboxylase 0.0834 0.369 0.3584
Loa Loa (eye worm) hypothetical protein 0.0077 0.0165 0.0172
Loa Loa (eye worm) hypothetical protein 0.0044 0.0014 0.0014
Brugia malayi TAR-binding protein 0.0076 0.0165 0.0171
Trypanosoma brucei unspecified product 0.0548 0.2361 0.2232
Echinococcus granulosus dihydrolipoyllysine residue succinyltransferase 0.0077 0.0165 0.0152
Loa Loa (eye worm) hypothetical protein 0.006 0.0089 0.0092
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0165 0.0165
Mycobacterium ulcerans acetyl-coenzyme a carboxylase carboxyl transferase (subunit beta) AccD3 0.0297 0.1189 0.2905
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0834 0.369 0.369
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.0834 0.369 1
Schistosoma mansoni dihydrolipoamide succinyltransferase component of 2-oxoglutarate dehydrogenase 0.0077 0.0165 0.0165
Schistosoma mansoni aspartate carbamoyltransferase 0.0188 0.0686 0.0686
Leishmania major 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0297 0.1189 0.1041
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0165 0.0165
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.0834 0.369 1
Mycobacterium tuberculosis Acetyl/propionyl-CoA carboxylase (beta subunit) AccD6 0.0297 0.1189 0.2905
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0297 0.1189 0.172
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.1584 0.7184 1
Treponema pallidum pyruvate carboxylase subunit B 0.0077 0.0165 0.5
Chlamydia trachomatis acetyl-coenzyme A carboxylase carboxyl transferase subunit beta 0.0297 0.1189 0.3233
Leishmania major carbamoyl-phosphate synthase, putative 0.0188 0.0686 0.0529
Schistosoma mansoni propionyl-CoA carboxylase beta chain mitochondrial precursor 0.0297 0.1189 0.1189
Leishmania major carboxylase, putative 0.0834 0.369 0.3584
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.2189 1 1
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0834 0.369 0.5922
Trypanosoma cruzi acetyl-CoA carboxylase 0.1355 0.6118 1
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.0834 0.369 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0165 0.0165
Plasmodium falciparum carbamoyl phosphate synthetase 0.0188 0.0686 0.0742
Toxoplasma gondii carbamoylphosphate synthetase 0.0188 0.0686 0.0529
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.0834 0.369 0.3584
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.2113 0.9643 1
Brugia malayi RNA binding protein 0.0076 0.0165 0.0171
Echinococcus multilocularis dihydrolipoyllysine residue acetyltransferase 0.0077 0.0165 0.0152
Echinococcus granulosus propionyl coenzyme A carboxylase beta chain 0.0297 0.1189 0.1177
Wolbachia endosymbiont of Brugia malayi Acetyl-CoA carboxylase, carboxyltransferase component 0.0297 0.1189 0.2905
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0089 0.0092
Mycobacterium ulcerans acetyl-/propionyl-CoA carboxylase subunit beta 0.0297 0.1189 0.2905
Mycobacterium ulcerans pyruvate carboxylase 0.0834 0.369 1
Echinococcus granulosus dihydrolipoyllysine residue acetyltransferase 0.0077 0.0165 0.0152
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.1584 0.7184 1
Brugia malayi Dihydrolipoyllysine-residue succinyltransferase component of 2-oxoglutarate dehydrogenase complex, mitochondrial precursor, puta 0.0077 0.0165 0.0172
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0834 0.369 0.369
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.0834 0.369 1
Echinococcus multilocularis Biotin lipoyl attachment 0.0077 0.0165 0.0152
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0089 0.0092
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0089 0.0092
Entamoeba histolytica acetyl-coA carboxylase, putative 0.0373 0.1546 0.5
Schistosoma mansoni acetyl-CoA carboxylase 0.2189 1 1
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0834 0.369 0.3584
Wolbachia endosymbiont of Brugia malayi carbamoyl phosphate synthase large subunit 0.0188 0.0686 0.1476
Mycobacterium tuberculosis Probable propionyl-CoA carboxylase beta chain 5 AccD5 (pccase) (propanoyl-CoA:carbon dioxide ligase) 0.0297 0.1189 0.2905
Mycobacterium leprae Probable propyonyl-CoA carboxylase beta chain 4 AccD4 (Pccase) 0.0297 0.1189 0.2905
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.0165 0.0171
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.0834 0.369 0.3682
Leishmania major propionyl-coa carboxylase beta chain, putative 0.0297 0.1189 0.1041
Loa Loa (eye worm) hypothetical protein 0.0044 0.0014 0.0014
Schistosoma mansoni dihydrolipoamide acetyltransferase component of pyruvate dehydrogenase 0.0077 0.0165 0.0165
Echinococcus granulosus tar DNA binding protein 0.0076 0.0165 0.0151
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0463 0.1966 0.2039
Trypanosoma brucei 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0297 0.1189 0.1041
Schistosoma mansoni dihydrolipoamide acetyltransferase component of pyruvate dehydrogenase 0.0077 0.0165 0.0165
Schistosoma mansoni dihydrolipoamide S-acetyltransferase 0.0077 0.0165 0.0165
Mycobacterium leprae ACETYL/PROPIONYL-CoA CARBOXYLASE (BETA SUBUNIT) ACCD6 0.0297 0.1189 0.2905
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4 0.0297 0.1189 0.2905
Trypanosoma brucei acetyl-CoA carboxylase 0.2189 1 1
Chlamydia trachomatis biotin carboxylase 0.0757 0.3333 1
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.0834 0.369 1
Loa Loa (eye worm) hypothetical protein 0.0077 0.0165 0.0172
Schistosoma mansoni pyruvate carboxylase 0.0834 0.369 0.369
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.2189 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 10 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) 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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