Detailed information for compound 822042

Basic information

Technical information
  • TDR Targets ID: 822042
  • Name: furan-2-yl-(4,4,6-trimethyl-1-sulfanylidenedi thiolo[3,4-c]quinolin-5-yl)methanone
  • MW: 373.512 | Formula: C18H15NO2S3
  • H donors: 0 H acceptors: 1 LogP: 3.76 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N1c2c(C)cccc2c2c(C1(C)C)ssc2=S)c1ccco1
  • InChi: 1S/C18H15NO2S3/c1-10-6-4-7-11-13-15(23-24-17(13)22)18(2,3)19(14(10)11)16(20)12-8-5-9-21-12/h4-9H,1-3H3
  • InChiKey: XIMYFKZWRYQNAU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-furyl-(4,4,6-trimethyl-1-thioxo-dithiolo[3,4-c]quinolin-5-yl)methanone
  • 2-furyl-(4,4,6-trimethyl-1-thioxo-5-dithiolo[3,4-c]quinolinyl)methanone
  • furan-2-yl-(4,4,6-trimethyl-1-sulfanylidene-[1,2]dithiolo[3,4-c]quinolin-5-yl)methanone
  • STOCK1S-28675
  • CBMicro_016653
  • Furan-2-yl-(4,4,6-trimethyl-1-thioxo-1,4-dihydro-2,3-dithia-5-aza-cyclopenta[a]naphthalen-5-yl)-methanone
  • MLS000529182
  • SMR000121657
  • Oprea1_465382
  • BAS 01355693
  • Oprea1_196775
  • ZINC00857653
  • BIM-0016705.P001

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references
Homo sapiens bromodomain adjacent to zinc finger domain, 2B Starlite/ChEMBL No references
Homo sapiens survival of motor neuron 2, centromeric Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Schistosoma japonicum Conserved hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum Cleft lip and palate transmembrane protein 1-like protein, putative Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum expressed protein Get druggable targets OG5_131570 All targets in OG5_131570
Brugia malayi hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Echinococcus granulosus bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma japonicum ko:K01549 ATP synthase [EC3.6.3.14], putative Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma mansoni bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
Brugia malayi Bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus multilocularis bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus granulosus survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
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
Loa Loa (eye worm) acetylcholinesterase 1 0.1795 1 1
Echinococcus multilocularis survival motor neuron protein 1 0.0286 0.1461 0.1461
Schistosoma mansoni microtubule-associated protein tau 0.0833 0.4559 0.4559
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0303 0.1562 0.1562
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.1795 1 1
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0303 0.1562 0.1562
Echinococcus granulosus para nitrobenzyl esterase 0.0303 0.1562 0.1562
Loa Loa (eye worm) hypothetical protein 0.0303 0.1562 0.147
Onchocerca volvulus 0.0303 0.1562 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0303 0.1562 0.1562
Echinococcus multilocularis carboxylesterase 5A 0.1795 1 1
Loa Loa (eye worm) carboxylesterase 0.0303 0.1562 0.147
Echinococcus granulosus carboxylesterase 5A 0.1795 1 1
Mycobacterium tuberculosis Carboxylesterase LipT 0.0303 0.1562 0.5
Loa Loa (eye worm) hypothetical protein 0.0303 0.1562 0.147
Echinococcus multilocularis para nitrobenzyl esterase 0.0303 0.1562 0.1562
Schistosoma mansoni survival motor neuron protein 0.0058 0.0175 0.0175
Brugia malayi Carboxylesterase family protein 0.0303 0.1562 0.1548
Echinococcus granulosus microtubule associated protein 2 0.0833 0.4559 0.4559
Echinococcus granulosus BC026374 protein S09 family 0.0303 0.1562 0.1562
Echinococcus granulosus survival motor neuron protein 1 0.0286 0.1461 0.1461
Schistosoma mansoni bromodomain containing protein 0.0076 0.0278 0.0278
Brugia malayi Carboxylesterase family protein 0.0303 0.1562 0.1548
Echinococcus multilocularis neuroligin 0.0303 0.1562 0.1562
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0303 0.1562 0.1562
Mycobacterium ulcerans carboxylesterase, LipT 0.0303 0.1562 0.5
Echinococcus granulosus acetylcholinesterase 0.1795 1 1
Trichomonas vaginalis spcc417.12 protein, putative 0.0303 0.1562 0.5
Loa Loa (eye worm) hypothetical protein 0.0303 0.1562 0.147
Echinococcus multilocularis acetylcholinesterase 0.1795 1 1
Onchocerca volvulus 0.0303 0.1562 1
Onchocerca volvulus 0.0303 0.1562 1
Brugia malayi Bromodomain containing protein 0.0091 0.0358 0.0343
Schistosoma mansoni acetylcholinesterase 0.0303 0.1562 0.1562
Loa Loa (eye worm) hypothetical protein 0.0286 0.1461 0.1368
Brugia malayi Bromodomain containing protein 0.0046 0.0108 0.0092
Loa Loa (eye worm) hypothetical protein 0.0052 0.0137 0.003
Echinococcus granulosus acetylcholinesterase 0.1795 1 1
Brugia malayi Carboxylesterase family protein 0.1795 1 1
Loa Loa (eye worm) hypothetical protein 0.0049 0.0124 0.0016
Loa Loa (eye worm) hypothetical protein 0.0303 0.1562 0.147
Schistosoma mansoni neuroligin 3 (S09 family) 0.0303 0.1562 0.1562
Echinococcus multilocularis microtubule associated protein 2 0.0833 0.4559 0.4559
Loa Loa (eye worm) carboxylesterase 0.0303 0.1562 0.147
Loa Loa (eye worm) carboxylesterase 0.1795 1 1
Brugia malayi Carboxylesterase family protein 0.0303 0.1562 0.1548
Loa Loa (eye worm) hypothetical protein 0.1795 1 1
Onchocerca volvulus 0.0303 0.1562 1
Brugia malayi hypothetical protein 0.0303 0.1562 0.1548
Schistosoma mansoni hypothetical protein 0.0058 0.0175 0.0175
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0043 0.0091 0.0091
Onchocerca volvulus 0.0303 0.1562 1
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0058 0.0175 0.016
Brugia malayi Carboxylesterase family protein 0.0303 0.1562 0.1548
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0072 0.0254 0.0254
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0043 0.0091 0.0091
Loa Loa (eye worm) hypothetical protein 0.0085 0.0329 0.0223
Echinococcus multilocularis acetylcholinesterase 0.1795 1 1
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0303 0.1562 0.1562
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0303 0.1562 0.5
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0072 0.0254 0.0254
Schistosoma mansoni BC026374 protein (S09 family) 0.0303 0.1562 0.1562
Echinococcus multilocularis BC026374 protein (S09 family) 0.0303 0.1562 0.1562
Loa Loa (eye worm) hypothetical protein 0.0303 0.1562 0.147
Loa Loa (eye worm) hypothetical protein 0.1795 1 1
Echinococcus granulosus neuroligin 0.0303 0.1562 0.1562
Loa Loa (eye worm) hypothetical protein 0.0303 0.1562 0.147
Brugia malayi hypothetical protein 0.0286 0.1461 0.1447
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0303 0.1562 0.5
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0303 0.1562 0.5
Schistosoma mansoni gliotactin 0.0303 0.1562 0.1562
Loa Loa (eye worm) hypothetical protein 0.0303 0.1562 0.147

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.4716 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) = 2.5119 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 3.5481 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) 5.0119 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 5.2213 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) 28.1838 uM PUBCHEM_BIOASSAY: HTS 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) 56.2341 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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