Detailed information for compound 1760716

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 516.999 | Formula: C27H21ClN4O3S
  • H donors: 1 H acceptors: 2 LogP: 6.03 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc(c(c1)OC)NC1=NC(=O)/C(=C/c2cn(nc2c2cccc(c2)Cl)c2ccccc2)/S1
  • InChi: 1S/C27H21ClN4O3S/c1-34-21-11-12-22(23(15-21)35-2)29-27-30-26(33)24(36-27)14-18-16-32(20-9-4-3-5-10-20)31-25(18)17-7-6-8-19(28)13-17/h3-16H,1-2H3,(H,29,30,33)/b24-14-
  • InChiKey: GSULPYMAEGPMBE-OYKKKHCWSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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
Loa Loa (eye worm) PHD-finger family protein 0.0029 0.0658 0.0644
Loa Loa (eye worm) hypothetical protein 0.0023 0.0479 0.0464
Echinococcus granulosus PHD finger protein rhinoceros 0.0029 0.0658 0.0644
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0021 0.0392 0.0377
Echinococcus granulosus lysine specific demethylase 5A 0.0036 0.0918 0.0905
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0702 0.0702
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0023 0.0479 0.0479
Onchocerca volvulus 0.003 0.0702 0.0312
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0205 0.6679 0.6674
Echinococcus granulosus carboxylesterase 5A 0.0139 0.4403 0.4395
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0061 0.176 0.176
Loa Loa (eye worm) hypothetical protein 0.0023 0.0479 0.0464
Trypanosoma brucei importin beta-1 subunit, putative 0.0028 0.0647 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0023 0.0479 0.5
Onchocerca volvulus 0.0234 0.7643 1
Schistosoma mansoni survival motor neuron protein 0.0047 0.1297 0.1297
Toxoplasma gondii PHD-finger domain-containing protein 0.0029 0.0658 0.4268
Brugia malayi jmjC domain containing protein 0.0094 0.2882 0.3788
Brugia malayi Pre-SET motif family protein 0.003 0.0702 0.0923
Echinococcus multilocularis BC026374 protein (S09 family) 0.0023 0.0479 0.0464
Echinococcus multilocularis acetylcholinesterase 0.0139 0.4403 0.4395
Loa Loa (eye worm) jmjC domain-containing protein 0.0036 0.0918 0.0905
Schistosoma mansoni cpg binding protein 0.003 0.0698 0.0698
Trichomonas vaginalis importin beta-1, putative 0.0023 0.0464 0.01
Loa Loa (eye worm) CXXC zinc finger family protein 0.0028 0.0643 0.0629
Trypanosoma cruzi importin beta-1 subunit, putative 0.0023 0.0464 1
Trichomonas vaginalis set domain proteins, putative 0.0234 0.7643 1
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.003 0.0702 0.0702
Toxoplasma gondii histone lysine methyltransferase SET1 0.0055 0.1541 1
Echinococcus granulosus Jumonji AT rich interactive domain 1B 0.0011 0.0051 0.0036
Schistosoma mansoni hypothetical protein 0.0047 0.1297 0.1297
Schistosoma mansoni ran 0.0021 0.0392 0.0392
Giardia lamblia PHD finger protein 15 0.0029 0.0658 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.0479 0.0464
Plasmodium vivax SET domain protein, putative 0.003 0.0702 1
Loa Loa (eye worm) hypothetical protein 0.0139 0.4403 0.4395
Schistosoma mansoni gliotactin 0.0023 0.0479 0.0479
Brugia malayi PHD-finger family protein 0.0029 0.0658 0.0865
Loa Loa (eye worm) hypothetical protein 0.0028 0.0647 0.0633
Echinococcus granulosus para nitrobenzyl esterase 0.0023 0.0479 0.0464
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.003 0.0702 0.0688
Loa Loa (eye worm) hypothetical protein 0.0011 0.0055 0.004
Echinococcus granulosus jumonji domain containing protein 0.004 0.1041 0.1027
Loa Loa (eye worm) carboxylesterase 0.0139 0.4403 0.4395
Plasmodium vivax GTP-binding nuclear protein RAN/TC4, putative 0.0021 0.0392 0.5178
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0017 0.0276 0.0276
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0023 0.0479 0.5
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0303 1 1
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.003 0.0702 0.0688
Echinococcus multilocularis neuroligin 0.0023 0.0479 0.0464
Echinococcus multilocularis survival motor neuron protein 1 0.0233 0.7608 0.7604
Echinococcus granulosus acetylcholinesterase 0.0139 0.4403 0.4395
Loa Loa (eye worm) hypothetical protein 0.0233 0.7608 0.7604
Onchocerca volvulus Alhambra homolog 0.0029 0.0658 0.025
Plasmodium falciparum phd finger protein, putative 0.0029 0.0658 1
Echinococcus multilocularis peregrin 0.0029 0.0658 0.0644
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0023 0.0479 0.0479
Schistosoma mansoni importin beta-1 0.0028 0.0647 0.0647
Loa Loa (eye worm) hypothetical protein 0.0139 0.4403 0.4395
Toxoplasma gondii GTP-binding nuclear protein ran/tc4 0.0021 0.0392 0.2543
Mycobacterium tuberculosis Carboxylesterase LipT 0.0023 0.0479 0.5
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0021 0.0392 0.0515
Schistosoma mansoni cpg binding protein 0.0028 0.0643 0.0643
Loa Loa (eye worm) acetylcholinesterase 1 0.0139 0.4403 0.4395
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0023 0.0479 0.0464
Brugia malayi Carboxylesterase family protein 0.0023 0.0479 0.0629
Leishmania major importin beta-1 subunit, putative 0.0023 0.0464 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0702 0.0702
Brugia malayi Carboxylesterase family protein 0.0139 0.4403 0.5788
Loa Loa (eye worm) hypothetical protein 0.003 0.0702 0.0688
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0028 0.0644 0.063
Schistosoma mansoni jumonji/arid domain-containing protein 0.0036 0.0918 0.0918
Echinococcus granulosus cpg binding protein 0.003 0.0698 0.0684
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.0464 0.01
Schistosoma mansoni hypothetical protein 0.0029 0.0658 0.0658
Loa Loa (eye worm) carboxylesterase 0.0023 0.0479 0.0464
Schistosoma mansoni hypothetical protein 0.0303 1 1
Echinococcus multilocularis carboxylesterase 5A 0.0139 0.4403 0.4395
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0094 0.2882 0.2871
Brugia malayi Carboxylesterase family protein 0.0139 0.4403 0.5788
Brugia malayi Pre-SET motif family protein 0.0205 0.6679 0.8779
Echinococcus granulosus neuroligin 0.0023 0.0479 0.0464
Toxoplasma gondii HEAT repeat-containing protein 0.0028 0.0647 0.4199
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0094 0.2882 0.2871
Echinococcus granulosus survival motor neuron protein 1 0.0233 0.7608 0.7604
Echinococcus granulosus peregrin 0.0029 0.0658 0.0644
Plasmodium vivax importin-beta 2, putative 0.0028 0.0647 0.9143
Loa Loa (eye worm) jmjC domain-containing protein 0.0059 0.1699 0.1686
Brugia malayi F/Y-rich N-terminus family protein 0.0019 0.0331 0.0435
Loa Loa (eye worm) hypothetical protein 0.0023 0.0479 0.0464
Trypanosoma brucei importin beta-1 subunit, putative 0.0028 0.0647 1
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0021 0.0392 0.0377
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0023 0.0479 0.0464
Brugia malayi hypothetical protein 0.0023 0.0479 0.0629
Echinococcus granulosus histone lysine methyltransferase setb 0.003 0.0702 0.0688
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.0464 0.01
Loa Loa (eye worm) hypothetical protein 0.0023 0.0479 0.0464
Schistosoma mansoni acetylcholinesterase 0.0023 0.0479 0.0479
Brugia malayi Carboxylesterase family protein 0.0023 0.0479 0.0629
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0023 0.0479 0.0479
Plasmodium falciparum importin beta, putative 0.0028 0.0647 0.9821
Trypanosoma brucei GTP-binding nuclear protein rtb2, putative 0.0021 0.0392 0.6057
Onchocerca volvulus 0.0047 0.1297 0.1143
Echinococcus multilocularis importin subunit beta 1 0.0028 0.0647 0.0633
Echinococcus multilocularis jumonji domain containing protein 0.004 0.1041 0.1027
Echinococcus multilocularis PHD finger protein rhinoceros 0.0029 0.0658 0.0644
Brugia malayi RNA, U transporter 1 0.0081 0.2429 0.3193
Echinococcus multilocularis acetylcholinesterase 0.0139 0.4403 0.4395
Echinococcus multilocularis snurportin 1 0.0303 1 1
Brugia malayi Carboxylesterase family protein 0.0023 0.0479 0.0629
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0047 0.1297 0.1705
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0023 0.0479 0.0119
Loa Loa (eye worm) hypothetical protein 0.0029 0.0658 0.0644
Brugia malayi jmjC domain containing protein 0.0036 0.0918 0.1207
Entamoeba histolytica hypothetical protein 0.0023 0.0464 1
Schistosoma mansoni jumonji domain containing protein 0.0075 0.2224 0.2224
Brugia malayi Importin beta-1 subunit 0.0028 0.0647 0.0851
Mycobacterium ulcerans carboxylesterase, LipT 0.0023 0.0479 0.5
Schistosoma mansoni neuroligin 3 (S09 family) 0.0023 0.0479 0.0479
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.003 0.0702 0.4556
Brugia malayi CXXC zinc finger family protein 0.0028 0.0643 0.0846
Toxoplasma gondii PHD-finger domain-containing protein 0.0029 0.0658 0.4268
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0139 0.4403 0.4403
Echinococcus multilocularis cpg binding protein 0.003 0.0698 0.0684
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0029 0.0658 0.0658
Loa Loa (eye worm) carboxylesterase 0.0023 0.0479 0.0464
Onchocerca volvulus 0.0028 0.0643 0.023
Echinococcus granulosus BC026374 protein S09 family 0.0023 0.0479 0.0464
Schistosoma mansoni BC026374 protein (S09 family) 0.0023 0.0479 0.0479
Brugia malayi Bromodomain containing protein 0.0029 0.0658 0.0865
Loa Loa (eye worm) hypothetical protein 0.0023 0.0479 0.0464
Loa Loa (eye worm) hypothetical protein 0.0023 0.0479 0.0464
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0702 0.0702
Schistosoma mansoni jumonji/arid domain-containing protein 0.0036 0.0918 0.0918
Echinococcus granulosus importin subunit beta 1 0.0028 0.0647 0.0633
Schistosoma mansoni ran 0.0021 0.0392 0.0392
Echinococcus multilocularis para nitrobenzyl esterase 0.0023 0.0479 0.0464
Echinococcus granulosus acetylcholinesterase 0.0139 0.4403 0.4395
Brugia malayi Carboxylesterase family protein 0.0023 0.0479 0.0629
Loa Loa (eye worm) hypothetical protein 0.0049 0.1356 0.1343
Plasmodium falciparum GTP-binding nuclear protein RAN/TC4 0.0021 0.0392 0.5562
Echinococcus granulosus GTP binding nuclear protein Ran 0.0021 0.0392 0.0377
Schistosoma mansoni cpg binding protein 0.003 0.0698 0.0698
Brugia malayi PHD-finger family protein 0.0011 0.0055 0.0072
Echinococcus multilocularis lysine specific demethylase 5A 0.0035 0.0864 0.085
Plasmodium vivax hypothetical protein, conserved 0.0029 0.0658 0.931
Echinococcus multilocularis Jumonji, AT rich interactive domain 1B 0.0011 0.0051 0.0036
Trichomonas vaginalis spcc417.12 protein, putative 0.0023 0.0479 0.0119
Brugia malayi hypothetical protein 0.0233 0.7608 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 52.62 uM Inhibition of mushroom tyrosinase using L-DOPA as substrate preincubated for 10 mins by spectrophotometric analysis ChEMBL. 23566759
Inhibition (binding) = 109.8 % Inhibition of mushroom tyrosinase using L-DOPA as substrate at 200 uM preincubated for 10 mins by spectrophotometric analysis relative to control ChEMBL. 23566759
Ki (binding) = 21.52 uM Competitive inhibition of mushroom tyrosinase diphenolase activity assessed as L-DOPA conversion to dopachrome by Lineweaver-Burk plot analysis ChEMBL. 23566759

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.