Detailed information for compound 501421

Basic information

Technical information
  • TDR Targets ID: 501421
  • Name: Lercanidipine
  • MW: 611.727 | Formula: C36H41N3O6
  • H donors: 1 H acceptors: 4 LogP: 6.8 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: COC(=O)C1=C(C)NC(=C(C1c1cccc(c1)[N+](=O)[O-])C(=O)OC(CN(CCC(c1ccccc1)c1ccccc1)C)(C)C)C
  • InChi: 1S/C36H41N3O6/c1-24-31(34(40)44-6)33(28-18-13-19-29(22-28)39(42)43)32(25(2)37-24)35(41)45-36(3,4)23-38(5)21-20-30(26-14-9-7-10-15-26)27-16-11-8-12-17-27/h7-19,22,30,33,37H,20-21,23H2,1-6H3
  • InChiKey: ZDXUKAKRHYTAKV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • O3-[1-[3,3-di(phenyl)propyl-methylamino]-2-methylpropan-2-yl] O5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
  • 3-O-[1-[3,3-diphenylpropyl(methyl)amino]-2-methylpropan-2-yl] 5-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
  • O3-[2-[3,3-diphenylpropyl(methyl)amino]-1,1-dimethyl-ethyl] O5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
  • 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid O3-[2-[3,3-diphenylpropyl(methyl)amino]-1,1-dimethylethyl] ester O5-methyl ester
  • O3-[1-[3,3-diphenylpropyl(methyl)amino]-2-methyl-propan-2-yl] O5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
  • 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid O3-[2-[3,3-diphenylpropyl(methyl)amino]-1,1-dimethyl-ethyl] ester O5-methyl ester
  • O3-[2-[3,3-di(phenyl)propyl-methyl-amino]-1,1-dimethyl-ethyl] O5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
  • 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid O3-[2-[3,3-di(phenyl)propyl-methylamino]-1,1-dimethylethyl] O5-methyl ester
  • 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid O3-[2-[3,3-di(phenyl)propyl-methyl-amino]-1,1-dimethyl-ethyl] O5-methyl ester
  • O3-[1-[3,3-di(phenyl)propyl-methyl-amino]-2-methyl-propan-2-yl] O5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
  • BB_SC-5083
  • (+-)-2-((3,3-Diphenylpropyl)methylamino)-1,1-dimethylethyl methyl 1,4-dihydro-2,6-dimethyl-4-(m-nitrophenyl)-3,5-pyridinedicarboxylate
  • Lercanidipine [INN]

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens arylsulfatase A Starlite/ChEMBL No references
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references
Homo sapiens flap structure-specific endonuclease 1 Starlite/ChEMBL No references
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens mechanistic target of rapamycin (serine/threonine kinase) Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens ubiquitin specific peptidase 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Leishmania donovani Phosphatidylinositol 3-kinase tor2 Get druggable targets OG5_127212 All targets in OG5_127212
Plasmodium yoelii flap endonuclease-1-related Get druggable targets OG5_127472 All targets in OG5_127472
Leishmania infantum target of rapamycin (TOR) kinase 1, putative Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Giardia lamblia GTOR Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Trypanosoma brucei phosphatidylinositol 3-kinase tor, putative Get druggable targets OG5_127212 All targets in OG5_127212
Cryptosporidium parvum flap endonuclease 1 Get druggable targets OG5_127472 All targets in OG5_127472
Leishmania major flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 Get druggable targets OG5_127212 All targets in OG5_127212
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Trypanosoma brucei gambiense phosphatidylinositol 3 kinase, putative Get druggable targets OG5_127212 All targets in OG5_127212
Schistosoma japonicum ko:K04799 flap endonuclease-1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130847 All targets in OG5_130847
Echinococcus granulosus FKBP12 rapamycin complex associated protein Get druggable targets OG5_127212 All targets in OG5_127212
Loa Loa (eye worm) phosphatidylinositol 3 Get druggable targets OG5_127212 All targets in OG5_127212
Schistosoma japonicum FKBP12-rapamycin complex-associated protein, putative Get druggable targets OG5_127212 All targets in OG5_127212
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative Get druggable targets OG5_127212 All targets in OG5_127212
Schistosoma japonicum FKBP12-rapamycin complex-associated protein, putative Get druggable targets OG5_127212 All targets in OG5_127212
Neospora caninum Phosphatidylinositol 3-kinase tor2, related Get druggable targets OG5_127212 All targets in OG5_127212
Leishmania donovani Phosphatidylinositol 3-kinase tor1 Get druggable targets OG5_127212 All targets in OG5_127212
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 Get druggable targets OG5_127212 All targets in OG5_127212
Cryptosporidium hominis flap endonuclease 1 Get druggable targets OG5_127472 All targets in OG5_127472
Trypanosoma brucei gambiense flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Leishmania braziliensis flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Echinococcus multilocularis flap endonuclease 1 Get druggable targets OG5_127472 All targets in OG5_127472
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Leishmania major target of rapamycin (TOR) kinase 1, putative Get druggable targets OG5_127212 All targets in OG5_127212
Candida albicans similar to internal region of S. cerevisiae TOR2 (YKL203C) and TOR1 (YJR066W) protein/phosphatidylinositol kinases involved in n Get druggable targets OG5_127212 All targets in OG5_127212
Leishmania mexicana flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Leishmania major target of rapamycin (TOR) kinase 2, putative Get druggable targets OG5_127212 All targets in OG5_127212
Echinococcus granulosus flap endonuclease 1 Get druggable targets OG5_127472 All targets in OG5_127472
Trypanosoma brucei flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Schistosoma japonicum FKBP12-rapamycin complex-associated protein, putative Get druggable targets OG5_127212 All targets in OG5_127212
Leishmania mexicana phosphatidylinositol 3-kinase (tor2)-like protein Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Theileria parva flap endonuclease 1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Plasmodium vivax flap endonuclease 1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Loa Loa (eye worm) flap endonuclease-1 Get druggable targets OG5_127472 All targets in OG5_127472
Trypanosoma congolense Phosphatidylinositol 3-kinase tor2 Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Giardia lamblia Flap structure-specific endonuclease Get druggable targets OG5_127472 All targets in OG5_127472
Leishmania mexicana phosphatidylinositol 3 kinase, putative Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis flap endonuclease-1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Brugia malayi Flap endonuclease-1 Get druggable targets OG5_127472 All targets in OG5_127472
Candida albicans similar to N terminal region of S. cerevisiae TOR2 (YKL203C) and TOR1 (YJR066W) putative protein/phosphatidylinositol kinases in Get druggable targets OG5_127212 All targets in OG5_127212
Leishmania braziliensis target of rapamycin (TOR) kinase 2, putative Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Babesia bovis XPG N-terminal domain and XPG I-region domain containing protein Get druggable targets OG5_127472 All targets in OG5_127472
Toxoplasma gondii flap structure-specific endonuclease 1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Candida albicans frameshifted from upstream TOR2 CDS (CaP19.1905) Get druggable targets OG5_127212 All targets in OG5_127212
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Trypanosoma cruzi flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Candida albicans similar to N terminal region of S. cerevisiae TOR2 (YKL203C) and TOR1 (YJR066W) putative protein/phosphatidylinositol kinases in Get druggable targets OG5_127212 All targets in OG5_127212
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein Get druggable targets OG5_127212 All targets in OG5_127212
Entamoeba histolytica Flap nuclease, putative Get druggable targets OG5_127472 All targets in OG5_127472
Candida albicans frameshifted from upsteam TOR2 CDS (CaP19.9461) Get druggable targets OG5_127212 All targets in OG5_127212
Toxoplasma gondii target of rapamycin (TOR), putative Get druggable targets OG5_127212 All targets in OG5_127212
Plasmodium berghei flap endonuclease 1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Leishmania donovani flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Trypanosoma congolense flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127212 All targets in OG5_127212
Neospora caninum flap endonuclease-1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Echinococcus multilocularis FKBP12 rapamycin complex associated protein Get druggable targets OG5_127212 All targets in OG5_127212
Plasmodium falciparum flap endonuclease 1 Get druggable targets OG5_127472 All targets in OG5_127472
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Trypanosoma brucei gambiense phosphatidylinositol 3-kinase tor, putative Get druggable targets OG5_127212 All targets in OG5_127212
Schistosoma japonicum ko:K07203 FKBP12-rapamycin complex-associated protein, putative Get druggable targets OG5_127212 All targets in OG5_127212
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Plasmodium knowlesi flap endonuclease 1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Trypanosoma brucei phosphatidylinositol 4-kinase, putative Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Trypanosoma congolense Phosphatidylinositol 3-kinase tor1 Get druggable targets OG5_127212 All targets in OG5_127212
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related Get druggable targets OG5_127212 All targets in OG5_127212
Leishmania infantum flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Candida albicans similar to internal region of S. cerevisiae TOR2 (YKL203C) and TOR1 (YJR066W) protein/phosphatidylinositol kinases involved in n Get druggable targets OG5_127212 All targets in OG5_127212
Schistosoma mansoni flap endonuclease-1 Get druggable targets OG5_127472 All targets in OG5_127472
Leishmania infantum target of rapamycin (TOR) kinase 2, putative Get druggable targets OG5_127212 All targets in OG5_127212
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei exonuclease, putative flap structure-specific endonuclease 1 380 aa 322 aa 24.5 %
Mycobacterium ulcerans arylsulfatase AtsD arylsulfatase A 509 aa 439 aa 25.1 %
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
Trypanosoma cruzi cyclin, putative 0.0100245 0.23282 0.5
Trypanosoma cruzi cyclin 6, putative 0.0100245 0.23282 0.5
Plasmodium falciparum cyclin 0.00761907 0.134085 0.5
Leishmania major CYC2-like cyclin, putative,cyclin 6, putative 0.0100245 0.23282 0.5
Trichomonas vaginalis cyclin B, putative 0.0100245 0.23282 1
Trichomonas vaginalis cyclin B, putative 0.0100245 0.23282 1
Loa Loa (eye worm) cyclin domain-containing protein 0.0231272 0.770638 1
Giardia lamblia G2/mitotic-specific cyclin B 0.0100245 0.23282 1
Trichomonas vaginalis conserved hypothetical protein 0.00761907 0.134085 0.575918
Trichomonas vaginalis cyclin D, putative 0.00761907 0.134085 0.575918
Echinococcus multilocularis deoxyribonuclease 0.028308 0.983291 0.980704
Schistosoma mansoni cyclin B3 0.0231272 0.770638 0.749586
Trypanosoma cruzi CYC2-like cyclin, putative 0.0100245 0.23282 0.5
Trichomonas vaginalis cyclin B, putative 0.00761907 0.134085 0.575918
Trichomonas vaginalis cyclins, putative 0.0100245 0.23282 1
Toxoplasma gondii hypothetical protein 0.00567213 0.0541705 0.5
Onchocerca volvulus 0.0100245 0.23282 0.5
Trichomonas vaginalis cyclins, putative 0.0100245 0.23282 1
Trichomonas vaginalis cyclin A, putative 0.0100245 0.23282 1
Trichomonas vaginalis cyclins, putative 0.0100245 0.23282 1
Echinococcus granulosus deoxyribonuclease 1 0.028308 0.983291 1
Echinococcus granulosus deoxyribonuclease 1 0.028308 0.983291 1
Echinococcus multilocularis deoxyribonuclease 0.028308 0.983291 0.980704
Echinococcus granulosus deoxyribonuclease 1 0.028308 0.983291 1
Trichomonas vaginalis cyclin D, putative 0.00761907 0.134085 0.575918
Echinococcus granulosus cyclin B 0.0100245 0.23282 0.116267
Trichomonas vaginalis cyclin B3, putative 0.00761907 0.134085 0.575918
Brugia malayi Cyclin, N-terminal domain containing protein 0.0231272 0.770638 1
Trichomonas vaginalis cyclins, putative 0.00761907 0.134085 0.575918
Trichomonas vaginalis cyclin B, putative 0.0100245 0.23282 1
Echinococcus granulosus G2:mitotic specific cyclin B3 0.0231272 0.770638 0.749586
Trichomonas vaginalis cyclin B, putative 0.0100245 0.23282 1
Trypanosoma cruzi cyclin, putative 0.0100245 0.23282 0.5
Echinococcus multilocularis cyclin B 0.0100245 0.23282 0.114024
Entamoeba histolytica cyclin, putative 0.0100245 0.23282 1
Trypanosoma brucei mitotic cyclin 6 0.0100245 0.23282 0.5
Leishmania major cyclin 0.0100245 0.23282 0.5
Echinococcus multilocularis deoxyribonuclease 1 2 0.0287151 1 1
Echinococcus multilocularis G2:mitotic specific cyclin B3 0.0231272 0.770638 0.735122
Echinococcus multilocularis deoxyribonuclease 1 2 0.028308 0.983291 0.980704
Schistosoma mansoni cyclin B 0.0100245 0.23282 0.116267
Trichomonas vaginalis cyclins, putative 0.0100245 0.23282 1
Schistosoma mansoni deoxyribonuclease 1 related 0.028308 0.983291 1

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 99.1 % Inhibition of ASM in human H4 cells assessed as residual activity at 10 uM ChEMBL. 18027916
Activity (binding) = 99.1 % Inhibition of ASM in human H4 cells assessed as residual activity at 10 uM ChEMBL. 18027916
IC50 (functional) = 8.43 uM Antitrypanosomal activity against trypomastigotes of Trypanosoma cruzi infected in rhesus monkey LLC-MK2 cells after 48 hrs by MTT assay ChEMBL. 20934347
IC50 (functional) = 10.33 uM Antileishmanial activity against promastigotes of Leishmania braziliensis MHO/BR/75/M2903 after 18 hrs by MTT assay ChEMBL. 20934347
IC50 (functional) = 11.55 uM Antileishmanial activity against promastigotes of Leishmania major MHOM/1L/80/Fredlin after 18 hrs by MTT assay ChEMBL. 20934347
Potency (functional) 0.12 uM PubChem BioAssay. qHTS screen for enhancers of Arylsulfatase A (ASA1): LOPAC Validation Assay. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.15 uM PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Human Flap endonuclease 1 (FEN1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488813] ChEMBL. No reference
Potency (functional) = 0.6513 um PUBCHEM_BIOASSAY: qHTS Assay for Small Molecule Inhibitors of Mitochondrial Division or Activators of Mitochondrial Fusion. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 1.5101 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) 1.5849 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) 3.0131 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) 8.1961 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 10 uM PUBCHEM_BIOASSAY: Inhibitors of USP1/UAF1: Pilot qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504878] ChEMBL. No reference
Potency (functional) 11.8856 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) = 12.5893 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.581 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors: Validation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493163, AID504444, AID504648] ChEMBL. No reference
Potency (functional) = 14.6892 um PUBCHEM_BIOASSAY: Cytometric Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF (Tsc2-/-, p53-/-) Cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 15.8489 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 15.8489 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of ATXN expression: Validation of Cytotoxic Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588378, AID588380] ChEMBL. No reference
Potency (functional) 18.3489 uM PUBCHEM_BIOASSAY: Validation screen for small molecules that induce genotoxicity in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493143, AID504466] ChEMBL. No reference
Potency (functional) 19.9526 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of ATXN expression: Validation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588349, AID588380] ChEMBL. No reference
Potency (functional) = 22.3872 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 22.7936 uM PUBCHEM_BIOASSAY: S16 Schwann cell PMP22 intronic element firefly luciferase assay. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 23.2809 um PUBCHEM_BIOASSAY: Cytometry Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.1189 uM PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference
Potency (functional) = 26.1216 um PUBCHEM_BIOASSAY: High Content Imaging Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF Cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.081 uM PUBCHEM_BIOASSAY: Validation screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493125, AID504467] ChEMBL. No reference
Potency (functional) 37.6858 uM PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors for MPP8 Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 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) 44.6684 uM PUBCHEM_BIOASSAY: Inhibitors of USP1/UAF1: Pilot qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504878] ChEMBL. No reference
Potency (functional) = 58.0479 um PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 63.0957 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) ChEMBL. No reference
Retention_time (ADMET) = 6.8 min Drug level in Homo sapiens (human) whole blood assessed as retention time by UPLC-TOF-MS analysis ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Leishmania major ChEMBL23 20934347
Homo sapiens ChEMBL23
Plasmodium falciparum ChEMBL23
Saccharomyces cerevisiae ChEMBL23
Leishmania braziliensis ChEMBL23 20934347
Trypanosoma cruzi ChEMBL23 20934347

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

1 literature reference was collected for this gene.

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