Detailed information for compound 605966

Basic information

Technical information
  • TDR Targets ID: 605966
  • Name: BAS 00364104
  • MW: 319.354 | Formula: C20H17NO3
  • H donors: 1 H acceptors: 3 LogP: 1.51 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCN1C(=O)C2C(C1=O)C1c3c(C2c2c1cccc2)cccc3
  • InChi: 1S/C20H17NO3/c22-10-9-21-19(23)17-15-11-5-1-2-6-12(11)16(18(17)20(21)24)14-8-4-3-7-13(14)15/h1-8,15-18,22H,9-10H2
  • InChiKey: WYUIKYKDJMBUIH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • A2543/0108206
  • Oprea1_080051
  • ChemDiv1_023016
  • Oprea1_280911

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0186 0.0098
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0047 0.0427 0.0391
Mycobacterium tuberculosis Probable dehydrogenase 0.023 0.4106 0.8837
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0035 0.0186 0.5
Brugia malayi Sodium:solute symporter family protein 0.0037 0.0233 0.0372
Schistosoma mansoni gabp alpha 0.0071 0.0905 0.0823
Brugia malayi Importin beta-1 subunit 0.003 0.009 0.0143
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0035 0.0186 0.0682
Echinococcus multilocularis sodium coupled monocarboxylate transporter 1 0.0037 0.0233 0.0196
Schistosoma mansoni ets-related 0.0215 0.3798 0.3742
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0256 0.4622 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0035 0.0186 0.0001
Mycobacterium ulcerans aldehyde dehydrogenase 0.0061 0.072 1
Schistosoma mansoni cellular tumor antigen P53 0.0051 0.0519 0.0433
Brugia malayi latrophilin 2 splice variant baaae 0.0101 0.1522 0.2425
Loa Loa (eye worm) hypothetical protein 0.0047 0.0427 0.0656
Schistosoma mansoni aldehyde dehydrogenase 0.0061 0.072 0.0636
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II 0.0035 0.0186 0.0682
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0035 0.0186 0.0271
Brugia malayi Ets-domain containing protein 0.0071 0.0905 0.1442
Schistosoma mansoni tar DNA-binding protein 0.0329 0.6092 0.6056
Plasmodium vivax thioredoxin reductase, putative 0.0101 0.1511 1
Schistosoma mansoni intermediate filament proteins 0.0057 0.0631 0.0546
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0061 0.072 0.0685
Echinococcus multilocularis musashi 0.0057 0.0631 0.0595
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0392 0.0305
Echinococcus granulosus thioredoxin glutathione reductase 0.0101 0.1511 0.1479
Schistosoma mansoni sodium/solute symporter 0.0037 0.0233 0.0145
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0057 0.0631 0.0981
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.0392 0.0624
Trypanosoma cruzi trypanothione reductase, putative 0.0101 0.1511 1
Loa Loa (eye worm) fli-1 protein 0.0215 0.3798 0.6041
Brugia malayi intermediate filament protein 0.0057 0.0631 0.1005
Echinococcus multilocularis importin subunit beta 1 0.003 0.009 0.0052
Echinococcus granulosus GPCR family 2 0.0047 0.0427 0.0391
Echinococcus granulosus sodium:myo inositol cotransporter 0.0037 0.0233 0.0196
Schistosoma mansoni tar DNA-binding protein 0.0329 0.6092 0.6056
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.023 0.4106 0.8837
Brugia malayi hypothetical protein 0.0036 0.0209 0.0333
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0047 0.0427 0.0391
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0036 0.0209 0.0172
Brugia malayi glutathione reductase 0.0101 0.1511 0.2407
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0035 0.0186 0.0001
Toxoplasma gondii ABC1 family protein 0.0035 0.0186 0.0681
Entamoeba histolytica hypothetical protein 0.0036 0.0209 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0061 0.072 1
Loa Loa (eye worm) hypothetical protein 0.0148 0.2465 0.3912
Trichomonas vaginalis mercuric reductase, putative 0.0035 0.0186 1
Schistosoma mansoni transcription factor LCR-F1 0.0036 0.0209 0.0121
Plasmodium falciparum thioredoxin reductase 0.0035 0.0186 0.0682
Schistosoma mansoni inositol transporter 0.0037 0.0233 0.0145
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0035 0.0186 0.0149
Brugia malayi GH02984p 0.0338 0.6276 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.0186 0.0271
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast 0.0035 0.0186 0.0682
Echinococcus multilocularis snurportin 1 0.0321 0.5946 0.5931
Schistosoma mansoni high-affinity choline transporter 0.0338 0.6276 0.6242
Echinococcus granulosus lamin 0.0057 0.0631 0.0595
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0061 0.072 0.1204
Giardia lamblia NADH oxidase lateral transfer candidate 0.0035 0.0186 0.5
Onchocerca volvulus 0.0057 0.0631 1
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0256 0.4622 1
Schistosoma mansoni hypothetical protein 0.0036 0.0209 0.0121
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0392 0.0355
Toxoplasma gondii aldehyde dehydrogenase 0.0061 0.072 0.4439
Onchocerca volvulus 0.0037 0.0233 0.1058
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0035 0.0186 0.0001
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0035 0.0186 0.0297
Loa Loa (eye worm) hypothetical protein 0.0035 0.0186 0.0271
Plasmodium falciparum glutathione reductase 0.0035 0.0186 0.0682
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0186 0.0098
Schistosoma mansoni hypothetical protein 0.0047 0.0427 0.0341
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0047 0.0427 0.0391
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0035 0.0186 0.0001
Brugia malayi beta-lactamase family protein 0.0035 0.0186 0.0297
Plasmodium vivax glutathione reductase, putative 0.0101 0.1511 1
Trichomonas vaginalis glutathione reductase, putative 0.0035 0.0186 1
Echinococcus multilocularis solute carrier family 5 0.0037 0.0233 0.0196
Brugia malayi Latrophilin receptor protein 2 0.0047 0.0427 0.0681
Onchocerca volvulus 0.0057 0.0631 1
Loa Loa (eye worm) hypothetical protein 0.0057 0.0631 0.0981
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0035 0.0186 0.0001
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.0392 0.0599
Schistosoma mansoni hypothetical protein 0.0047 0.0427 0.0341
Echinococcus granulosus sodium:glucose cotransporter 2 0.0037 0.0233 0.0196
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.023 0.4106 0.8837
Echinococcus multilocularis lamin dm0 0.0057 0.0631 0.0595
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0223 0.3969 0.8528
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0061 0.072 0.0685
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0256 0.4622 1
Schistosoma mansoni tar DNA-binding protein 0.0329 0.6092 0.6056
Echinococcus multilocularis geminin 0.0523 1 1
Echinococcus granulosus importin subunit beta 1 0.003 0.009 0.0052
Leishmania major acetoin dehydrogenase e3 component-like protein 0.0035 0.0186 0.0001
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.023 0.4106 0.8837
Echinococcus multilocularis sodium:myo inositol cotransporter 0.0037 0.0233 0.0196
Loa Loa (eye worm) glutathione reductase 0.0101 0.1511 0.2387
Schistosoma mansoni lamin 0.0057 0.0631 0.0546
Plasmodium falciparum glutathione reductase 0.0101 0.1511 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.0186 0.0271
Echinococcus granulosus beta LACTamase domain containing family member 0.0035 0.0186 0.0149
Plasmodium falciparum dihydrolipoyl dehydrogenase, mitochondrial 0.0035 0.0186 0.0682
Brugia malayi TAR-binding protein 0.0329 0.6092 0.9706
Schistosoma mansoni hypothetical protein 0.0047 0.0427 0.0341
Brugia malayi Ets-domain containing protein 0.0071 0.0905 0.1442
Loa Loa (eye worm) hypothetical protein 0.006 0.0699 0.109
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.0035 0.0186 0.0682
Echinococcus multilocularis sodium:glucose cotransporter 2 0.0037 0.0233 0.0196
Loa Loa (eye worm) hypothetical protein 0.0101 0.1522 0.2405
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0035 0.0186 0.0003
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0036 0.0209 0.0172
Brugia malayi beta-lactamase 0.0035 0.0186 0.0297
Mycobacterium tuberculosis Putative ferredoxin reductase 0.023 0.4106 0.8837
Echinococcus granulosus sodium:glucose cotransporter 0.0037 0.0233 0.0196
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0329 0.6092 0.9706
Loa Loa (eye worm) beta-lactamase 0.0035 0.0186 0.0271
Entamoeba histolytica hypothetical protein 0.0036 0.0209 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0392 0.0355
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0035 0.0186 0.0003
Loa Loa (eye worm) hypothetical protein 0.0028 0.0038 0.0034
Schistosoma mansoni hypothetical protein 0.0523 1 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0101 0.1511 0.1479
Echinococcus granulosus high affinity choline transporter 1 0.0338 0.6276 0.6262
Loa Loa (eye worm) hypothetical protein 0.0056 0.061 0.0948
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative 0.0035 0.0186 0.0682
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0035 0.0186 0.0001
Brugia malayi beta-lactamase family protein 0.0035 0.0186 0.0297
Loa Loa (eye worm) TAR-binding protein 0.0329 0.6092 0.9706
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0035 0.0186 0.0001
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0035 0.0186 0.0001
Echinococcus multilocularis high affinity choline transporter 1 0.0338 0.6276 0.6262
Mycobacterium ulcerans aldehyde dehydrogenase 0.0061 0.072 1
Loa Loa (eye worm) D-ets-4 DNA binding domain-containing protein 0.0071 0.0905 0.142
Treponema pallidum NADH oxidase 0.0035 0.0186 0.5
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0047 0.0427 0.0681
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0061 0.072 0.4033
Echinococcus multilocularis lamin 0.0057 0.0631 0.0595
Schistosoma mansoni hypothetical protein 0.0321 0.5946 0.591
Brugia malayi Intermediate filament tail domain containing protein 0.0057 0.0631 0.1005
Echinococcus granulosus solute carrier family 5 0.0037 0.0233 0.0196
Schistosoma mansoni inositol transporter 0.0037 0.0233 0.0145
Echinococcus granulosus intermediate filament protein 0.0057 0.0631 0.0595
Schistosoma mansoni tar DNA-binding protein 0.0329 0.6092 0.6056
Onchocerca volvulus 0.0051 0.0519 0.7487
Schistosoma mansoni hypothetical protein 0.0047 0.0427 0.0341
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0392 0.0355
Echinococcus multilocularis beta LACTamase domain containing family member 0.0035 0.0186 0.0149
Brugia malayi Thioredoxin reductase 0.0101 0.1511 0.2407
Brugia malayi RNA binding protein 0.0329 0.6092 0.9706
Loa Loa (eye worm) thioredoxin reductase 0.0101 0.1511 0.2387
Brugia malayi Fli-1 protein 0.0215 0.3798 0.6052
Loa Loa (eye worm) intermediate filament protein 0.0057 0.0631 0.0981
Plasmodium falciparum thioredoxin reductase 0.0101 0.1511 1
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0101 0.1511 0.2985
Loa Loa (eye worm) hypothetical protein 0.0037 0.0233 0.0346
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0392 0.0305
Echinococcus multilocularis tar DNA binding protein 0.0329 0.6092 0.6077
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0035 0.0186 0.0149
Schistosoma mansoni hypothetical protein 0.0523 1 1
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.0035 0.0186 0.0682
Echinococcus granulosus snurportin 1 0.0321 0.5946 0.5931
Echinococcus granulosus tar DNA binding protein 0.0329 0.6092 0.6077
Schistosoma mansoni tar DNA-binding protein 0.0329 0.6092 0.6056
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0392 0.0305
Echinococcus granulosus GA binding protein alpha chain 0.0071 0.0905 0.0871
Brugia malayi cytoplasmic intermediate filament protein 0.0031 0.0098 0.0157
Schistosoma mansoni lamin 0.0057 0.0631 0.0546
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative 0.0035 0.0186 0.0682
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0035 0.0186 0.0297
Brugia malayi RNA, U transporter 1 0.0086 0.1206 0.1921
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0035 0.0186 0.0003
Echinococcus granulosus sodium coupled monocarboxylate transporter 1 0.0037 0.0233 0.0196
Loa Loa (eye worm) hypothetical protein 0.0035 0.0186 0.0271
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0035 0.0186 0.0098
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0148 0.2465 0.3912
Trypanosoma brucei trypanothione reductase 0.0101 0.1511 1
Schistosoma mansoni hypothetical protein 0.0101 0.1522 0.1445
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0047 0.0427 0.0391
Loa Loa (eye worm) hypothetical protein 0.0338 0.6276 1
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0035 0.0186 0.0682
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0035 0.0186 0.0001
Brugia malayi RNA recognition motif domain containing protein 0.0329 0.6092 0.9706
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0035 0.0186 0.5
Loa Loa (eye worm) hypothetical protein 0.0035 0.0186 0.0271
Mycobacterium tuberculosis Probable oxidoreductase 0.0256 0.4622 1
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0035 0.0186 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0392 0.0355
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein 0.0035 0.0186 0.0001
Schistosoma mansoni aldehyde dehydrogenase 0.0061 0.072 0.0636
Loa Loa (eye worm) hypothetical protein 0.003 0.009 0.0117
Loa Loa (eye worm) latrophilin receptor protein 2 0.0047 0.0427 0.0656
Mycobacterium tuberculosis Probable reductase 0.023 0.4106 0.8837
Echinococcus multilocularis tumor protein p63 0.0352 0.6555 0.6542
Echinococcus multilocularis GA binding protein alpha chain 0.0071 0.0905 0.0871
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0321 0.5946 0.9474
Trypanosoma cruzi trypanothione reductase, putative 0.0035 0.0186 0.0001
Toxoplasma gondii thioredoxin reductase 0.0101 0.1511 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.0186 0.0271
Loa Loa (eye worm) hypothetical protein 0.0051 0.0519 0.0803
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0035 0.0186 0.0001
Loa Loa (eye worm) RNA binding protein 0.0329 0.6092 0.9706
Brugia malayi Calcitonin receptor-like protein seb-1 0.0148 0.2465 0.3928
Trypanosoma brucei hypothetical protein, conserved 0.0035 0.0186 0.0681
Toxoplasma gondii transporter, solute:sodium symporter (SSS) family protein 0.0037 0.0233 0.1012
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0031 0.0098 0.0131
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0148 0.2465 0.3928
Toxoplasma gondii NADPH-glutathione reductase 0.0035 0.0186 0.0682
Echinococcus granulosus lamin dm0 0.0057 0.0631 0.0595
Echinococcus multilocularis GPCR, family 2 0.0047 0.0427 0.0391
Echinococcus granulosus tumor protein p63 0.0352 0.6555 0.6542
Leishmania major trypanothione reductase 0.0101 0.1511 1
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.023 0.4106 0.8837
Entamoeba histolytica hypothetical protein 0.0036 0.0209 0.5
Entamoeba histolytica hypothetical protein 0.0036 0.0209 0.5
Plasmodium vivax hypothetical protein, conserved 0.0035 0.0186 0.0681

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) NOVARTIS: Antimalarial liver stage activity measured as a greater than 50% reduction in Plasmodium yoelii schizont area in HepG2-A16-CD81 cells at 10uM compound concentration, determined by immuno-fluorescence. ChEMBL. 22096101
CC50 (functional) > 100 uM Huh7 cytotoxicity for Pf inhibitors Novartis-GNF Malaria Box. No reference
CC50 > 100 uM NOVARTIS: Cytotoxicity against human hepatocellular carcinoma cell line (Huh7) ChEMBL. 18579783
EC50 (functional) = 3.7 uM W2 Pf proliferation inhibition Novartis-GNF Malaria Box. No reference
EC50 (functional) = 3.7 uM NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation in erythrocyte-based infection assay ChEMBL. 18579783
EC50 (functional) > 12.5 uM PF proliferation inhibition 3D7 Novartis-GNF Malaria Box. No reference
EC50 (functional) > 12.5 uM NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferation in erythrocyte-based infection assay ChEMBL. 18579783
IFI promiscuity index = 0 IFI promiscuity index Novartis-GNF Malaria Box. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 18579783

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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