Detailed information for compound 1083723

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 356.439 | Formula: C19H20N2O3S
  • H donors: 1 H acceptors: 1 LogP: 4.21 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(cc(c1OC)OC)c1nc(sc1c1ccc(cc1)C)N
  • InChi: 1S/C19H20N2O3S/c1-11-5-7-12(8-6-11)18-16(21-19(20)25-18)13-9-14(22-2)17(24-4)15(10-13)23-3/h5-10H,1-4H3,(H2,20,21)
  • InChiKey: LOWCUEABOLQTAY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

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
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0096 0.2124 1
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0435 0.6857
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0577 0.1275
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0036 0.0577 0.0577
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0013 0 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.004 0.0696 0.0696
Echinococcus multilocularis geminin 0.019 0.4523 0.4523
Plasmodium falciparum thioredoxin reductase 0.0038 0.0634 1
Brugia malayi Latrophilin receptor protein 2 0.0052 0.1001 0.1659
Schistosoma mansoni hypothetical protein 0.0052 0.1001 0.2212
Brugia malayi RNA recognition motif domain containing protein 0.0147 0.3418 0.5668
Echinococcus granulosus thioredoxin glutathione reductase 0.0038 0.0647 0.0647
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0435 0.6857
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0165 0.3889 0.6449
Schistosoma mansoni hypothetical protein 0.0113 0.2552 0.5642
Schistosoma mansoni tar DNA-binding protein 0.0147 0.3418 0.7557
Schistosoma mansoni tar DNA-binding protein 0.0147 0.3418 0.7557
Schistosoma mansoni hypothetical protein 0.004 0.0696 0.1538
Trichomonas vaginalis set domain proteins, putative 0.0283 0.691 1
Brugia malayi hypothetical protein 0.0019 0.0162 0.0268
Entamoeba histolytica hypothetical protein 0.004 0.0696 0.5
Echinococcus multilocularis GPCR, family 2 0.0052 0.1001 0.1001
Loa Loa (eye worm) hypothetical protein 0.0036 0.0577 0.0731
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.0435 0.6857
Brugia malayi RNA binding protein 0.0147 0.3418 0.5668
Schistosoma mansoni cellular tumor antigen P53 0.0059 0.1177 0.2601
Loa Loa (eye worm) hypothetical protein 0.0113 0.2552 0.4088
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0019 0.0147 0.2319
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0019 0.0147 0.2319
Brugia malayi isocitrate dehydrogenase 0.0019 0.0147 0.0244
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0047 0.0858 0.1208
Brugia malayi Isocitrate dehydrogenase 0.0019 0.0147 0.0244
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0038 0.0634 0.2985
Toxoplasma gondii thioredoxin reductase 0.0038 0.0634 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0858 0.1897
Trypanosoma brucei trypanothione reductase 0.0038 0.0634 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0165 0.3889 0.6361
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0096 0.2124 1
Loa Loa (eye worm) hypothetical protein 0.0059 0.1177 0.175
Toxoplasma gondii isocitrate dehydrogenase 0.0019 0.0147 0.2319
Brugia malayi Pre-SET motif family protein 0.0249 0.603 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0147 0.3418 0.556
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0086 0.1877 0.8837
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0435 0.6857
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0047 0.0858 0.1423
Entamoeba histolytica hypothetical protein 0.004 0.0696 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.0858 0.0858
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0014 0.001 0.001
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0013 0 0.5
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0014 0.001 0.001
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0019 0.0147 0.2319
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0435 0.6857
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0086 0.1877 0.8837
Echinococcus multilocularis isocitrate dehydrogenase 0.0019 0.0147 0.0147
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0577 0.1275
Brugia malayi latrophilin 2 splice variant baaae 0.0113 0.2552 0.4232
Plasmodium falciparum glutathione reductase 0.0038 0.0634 1
Entamoeba histolytica hypothetical protein 0.004 0.0696 0.5
Loa Loa (eye worm) TAR-binding protein 0.0147 0.3418 0.556
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0086 0.1877 0.8837
Echinococcus multilocularis tumor protein p63 0.0404 1 1
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0019 0.0147 0.0325
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0019 0.0147 0.0147
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0013 0 0.5
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0019 0.0147 0.0692
Toxoplasma gondii LsmAD domain-containing protein 0.003 0.0435 0.6857
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0052 0.1001 0.1001
Schistosoma mansoni hypothetical protein 0.0014 0.001 0.0021
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0019 0.0147 0.2319
Schistosoma mansoni tar DNA-binding protein 0.0147 0.3418 0.7557
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.0435 0.6857
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.0147 0.0147
Mycobacterium tuberculosis Probable reductase 0.0086 0.1877 0.8837
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0096 0.2124 1
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0019 0.0147 0.2319
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0577 0.0577
Brugia malayi glutathione reductase 0.0038 0.0634 0.1052
Brugia malayi TAR-binding protein 0.0147 0.3418 0.5668
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0577 0.1275
Loa Loa (eye worm) RNA binding protein 0.0147 0.3418 0.556
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0013 0 0.5
Brugia malayi hypothetical protein 0.004 0.0696 0.1153
Schistosoma mansoni hypothetical protein 0.0052 0.1001 0.2212
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0013 0 0.5
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0052 0.1001 0.1001
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0036 0.0577 0.1275
Onchocerca volvulus 0.0283 0.691 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.0858 0.0858
Echinococcus granulosus geminin 0.019 0.4523 0.4523
Schistosoma mansoni tar DNA-binding protein 0.0147 0.3418 0.7557
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0052 0.1001 0.1001
Schistosoma mansoni hypothetical protein 0.019 0.4523 1
Entamoeba histolytica hypothetical protein 0.004 0.0696 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0858 0.1897
Mycobacterium tuberculosis Probable dehydrogenase 0.0086 0.1877 0.8837
Schistosoma mansoni transcription factor LCR-F1 0.004 0.0696 0.1538
Giardia lamblia NADH oxidase lateral transfer candidate 0.0013 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0165 0.3889 0.6361
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.0147 0.0147
Brugia malayi Thioredoxin reductase 0.0038 0.0634 0.1052
Echinococcus granulosus tar DNA binding protein 0.0147 0.3418 0.3418
Loa Loa (eye worm) hypothetical protein 0.003 0.0435 0.0489
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0019 0.0147 0.2319
Schistosoma mansoni hypothetical protein 0.0052 0.1001 0.2212
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0052 0.1001 0.1659
Echinococcus multilocularis tar DNA binding protein 0.0147 0.3418 0.3418
Schistosoma mansoni tar DNA-binding protein 0.0147 0.3418 0.7557
Loa Loa (eye worm) hypothetical protein 0.0052 0.1001 0.1451
Schistosoma mansoni hypothetical protein 0.019 0.4523 1
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0.0577 0.9098
Mycobacterium tuberculosis Probable oxidoreductase 0.0096 0.2124 1
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0019 0.0147 0.0147
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0249 0.603 1
Schistosoma mansoni hypothetical protein 0.0052 0.1001 0.2212
Brugia malayi Calcitonin receptor-like protein seb-1 0.0165 0.3889 0.6449
Leishmania major trypanothione reductase 0.0038 0.0634 1
Brugia malayi Pre-SET motif family protein 0.0036 0.0577 0.0957
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0858 0.1897
Echinococcus granulosus GPCR family 2 0.0052 0.1001 0.1001
Plasmodium vivax glutathione reductase, putative 0.0038 0.0634 1
Loa Loa (eye worm) thioredoxin reductase 0.0038 0.0634 0.0828
Plasmodium vivax SET domain protein, putative 0.0036 0.0577 0.9098
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0052 0.1001 0.1001
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.004 0.0696 0.0696
Loa Loa (eye worm) latrophilin receptor protein 2 0.0052 0.1001 0.1451
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.0858 0.0858
Plasmodium vivax thioredoxin reductase, putative 0.0038 0.0634 1
Brugia malayi hypothetical protein 0.003 0.0435 0.0721
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0036 0.0577 0.0577
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0086 0.1877 0.8837
Onchocerca volvulus 0.0059 0.1177 0.0947
Toxoplasma gondii isocitrate dehydrogenase 0.0019 0.0147 0.2319
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0013 0 0.5
Loa Loa (eye worm) glutathione reductase 0.0038 0.0634 0.0828
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.0858 0.0858
Trypanosoma cruzi trypanothione reductase, putative 0.0038 0.0634 1
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0019 0.0147 0.2319
Treponema pallidum NADH oxidase 0.0013 0 0.5
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0034 0.0543 0.0543
Echinococcus multilocularis thioredoxin glutathione reductase 0.0038 0.0647 0.0647
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.0147 0.0147
Leishmania major hypothetical protein, conserved 0.003 0.0435 0.6857

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.73 nM Antiproliferative activity against human HeLa cells assessed as growth inhibition after 72 hrs by MTT assay ChEMBL. 21663319
IC50 (functional) = 3.9 nM Antiproliferative activity against human HL60 cells assessed as growth inhibition after 72 hrs by MTT assay ChEMBL. 21663319
IC50 (functional) = 3.9 nM Antiproliferative activity against human Jurkat cells assessed as growth inhibition after 72 hrs by MTT assay ChEMBL. 21663319
IC50 (functional) = 12.4 nM Antiproliferative activity against human HT-29 cells assessed as growth inhibition after 72 hrs by MTT assay ChEMBL. 21663319
IC50 (functional) = 42.8 nM Antiproliferative activity against human A549 cells assessed as growth inhibition after 72 hrs by MTT assay ChEMBL. 21663319
IC50 (functional) = 58.7 nM Antiproliferative activity against human K562 cells assessed as growth inhibition after 72 hrs by MTT assay ChEMBL. 21663319
IC50 (functional) = 279.5 nM Antiproliferative activity against human MCF7 cells assessed as growth inhibition after 72 hrs by MTT assay ChEMBL. 21663319

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 21663319

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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