Detailed information for compound 922082

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 476.547 | Formula: C25H24N4O4S
  • H donors: 1 H acceptors: 5 LogP: 5.49 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(c(c1CC=C(C)C)OCc1nnn(c1)c1nc2c(s1)cccc2)/C=C\C(=O)O
  • InChi: 1S/C25H24N4O4S/c1-16(2)8-11-19-21(32-3)12-9-17(10-13-23(30)31)24(19)33-15-18-14-29(28-27-18)25-26-20-6-4-5-7-22(20)34-25/h4-10,12-14H,11,15H2,1-3H3,(H,30,31)/b13-10-
  • InChiKey: DZMFULAAAULTME-RAXLEYEMSA-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
Leishmania major DNA polymerase kappa, putative 0.0037 0.024 0.3691
Onchocerca volvulus 0.0082 0.0977 0.4427
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0.003 0.0457
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0031 0.013 0.0058
Echinococcus multilocularis jumonji domain containing protein 0.004 0.0281 0.0302
Loa Loa (eye worm) hypothetical protein 0.0067 0.0724 0.0697
Entamoeba histolytica kinesin, putative 0.0052 0.0482 1
Toxoplasma gondii LsmAD domain-containing protein 0.0025 0.003 0.0617
Trypanosoma brucei DNA polymerase eta, putative 0.0062 0.0651 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0035 0.0195 0.0165
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0036 0.0222 0.46
Onchocerca volvulus 0.0148 0.2088 1
Brugia malayi RNA binding protein 0.0062 0.0653 0.0625
Trypanosoma brucei DNA polymerase kappa, putative 0.0037 0.024 0.3691
Trypanosoma brucei DNA polymerase kappa, putative 0.0037 0.024 0.3691
Echinococcus granulosus leukotriene A 4 hydrolase 0.0232 0.3485 0.5487
Brugia malayi MH2 domain containing protein 0.0117 0.1569 0.1544
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0365 0.0439
Schistosoma mansoni hypothetical protein 0.0166 0.2387 0.4315
Schistosoma mansoni hypothetical protein 0.0031 0.013 0.0067
Chlamydia trachomatis holo [acyl-carrier protein] synthase 0.0023 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0049 0.0435 0.0406
Brugia malayi TAR-binding protein 0.0062 0.0653 0.0625
Trypanosoma brucei DNA polymerase kappa, putative 0.0037 0.024 0.3691
Trypanosoma brucei DNA polymerase kappa, putative 0.0037 0.024 0.3691
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0365 0.0439
Schistosoma mansoni jumonji domain containing protein 0.0075 0.0858 0.1436
Leishmania major DNA polymerase eta, putative 0.0036 0.0222 0.3407
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0037 0.024 0.0211
Schistosoma mansoni terminal deoxycytidyl transferase 0.0037 0.024 0.0275
Echinococcus granulosus jumonji domain containing protein 0.004 0.0281 0.0302
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.003 0.0617
Echinococcus granulosus GPCR family 2 0.0031 0.013 0.0058
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0365 0.051
Loa Loa (eye worm) kinesin-like protein KLP2 0.0052 0.0482 0.0454
Wolbachia endosymbiont of Brugia malayi 4'-phosphopantetheinyl transferase 0.0023 0 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0117 0.1569 0.1544
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0037 0.024 0.3691
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0097 0.1237 0.121
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0031 0.013 0.0058
Toxoplasma gondii PHD-finger domain-containing protein 0.0029 0.0094 0.1955
Trypanosoma cruzi DNA polymerase kappa, putative 0.0037 0.024 0.3388
Trichomonas vaginalis DNA polymerase eta, putative 0.0037 0.024 0.5
Plasmodium vivax hypothetical protein, conserved 0.0029 0.0094 0.1955
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0097 0.1237 0.121
Echinococcus granulosus kinesin family 1 0.04 0.6273 1
Schistosoma mansoni kinesin eg-5 0.0052 0.0482 0.073
Trypanosoma brucei DNA polymerase kappa, putative 0.0037 0.024 0.3691
Mycobacterium ulcerans DNA polymerase IV 0.0037 0.024 1
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.0082 0.0977 0.166
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0094 0.1178 0.1755
Trypanosoma brucei DNA polymerase kappa, putative 0.0026 0.0047 0.0724
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0653 0.1052
Echinococcus granulosus geminin 0.0166 0.2387 0.3711
Trypanosoma brucei DNA polymerase IV, putative 0.0037 0.024 0.3691
Trypanosoma brucei unspecified product 0.0026 0.0047 0.0724
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0062 0.0653 0.0625
Echinococcus granulosus dna polymerase kappa 0.0037 0.024 0.0236
Loa Loa (eye worm) hypothetical protein 0.0097 0.1237 0.121
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0031 0.013 0.0058
Loa Loa (eye worm) jmjC domain-containing protein 0.0059 0.0602 0.0574
Brugia malayi Bromodomain containing protein 0.0029 0.0094 0.0065
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0031 0.013 0.0101
Giardia lamblia Kinesin-5 0.0052 0.0482 1
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0037 0.024 0.0236
Echinococcus granulosus dna polymerase eta 0.0062 0.0651 0.0901
Giardia lamblia DINP protein human, muc B family 0.0037 0.024 0.3763
Schistosoma mansoni hypothetical protein 0.0166 0.2387 0.4315
Loa Loa (eye worm) hypothetical protein 0.0148 0.2088 0.2064
Echinococcus multilocularis lysine specific demethylase 5A 0.0035 0.0195 0.0162
Echinococcus multilocularis kinesin family 1 0.04 0.6273 1
Brugia malayi RNA recognition motif domain containing protein 0.0062 0.0653 0.0625
Trypanosoma brucei DNA polymerase kappa, putative 0.0037 0.024 0.3691
Loa Loa (eye worm) latrophilin receptor protein 2 0.0031 0.013 0.0101
Loa Loa (eye worm) hypothetical protein 0.0031 0.013 0.0101
Loa Loa (eye worm) angiotensin-converting enzyme family protein 0.0624 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0037 0.024 0.3691
Brugia malayi jmjC domain containing protein 0.0035 0.0195 0.0165
Brugia malayi hypothetical protein 0.0148 0.2088 0.2064
Brugia malayi PHD-finger family protein 0.0029 0.0094 0.0065
Trypanosoma brucei DNA polymerase kappa, putative 0.0026 0.0047 0.0724
Trypanosoma brucei DNA polymerase kappa, putative 0.0037 0.024 0.3691
Echinococcus multilocularis tar DNA binding protein 0.0062 0.0653 0.0904
Brugia malayi Kinesin motor domain containing protein 0.0052 0.0482 0.0454
Brugia malayi ImpB/MucB/SamB family protein 0.0062 0.0651 0.0623
Trypanosoma cruzi DNA polymerase kappa, putative 0.0037 0.024 0.3388
Brugia malayi jmjC domain containing protein 0.0094 0.1178 0.1152
Trypanosoma cruzi DNA polymerase kappa, putative 0.0037 0.024 0.3388
Echinococcus granulosus L aminoadipate semialdehyde 0.0082 0.0977 0.1428
Trypanosoma brucei DNA polymerase kappa, putative 0.0037 0.024 0.3691
Schistosoma mansoni hypothetical protein 0.0031 0.013 0.0067
Leishmania major hypothetical protein, conserved 0.0025 0.003 0.0457
Toxoplasma gondii kinesin motor domain-containing protein 0.0052 0.0482 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.0037 0.024 1
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0037 0.024 0.5
Echinococcus multilocularis GPCR, family 2 0.0031 0.013 0.0058
Trypanosoma cruzi DNA polymerase eta, putative 0.0062 0.0651 1
Loa Loa (eye worm) TAR-binding protein 0.0062 0.0653 0.0625
Echinococcus granulosus lysine specific demethylase 5A 0.0035 0.0195 0.0162
Trypanosoma brucei DNA polymerase IV, putative 0.0037 0.024 0.3691
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0653 0.1052
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0365 0.051
Loa Loa (eye worm) hypothetical protein 0.0062 0.0651 0.0623
Leishmania major DNA polymerase eta, putative 0.0062 0.0651 1
Plasmodium falciparum kinesin-5 0.0052 0.0482 1
Trypanosoma brucei unspecified product 0.0026 0.0047 0.0724
Schistosoma mansoni hypothetical protein 0.0067 0.0724 0.1186
Echinococcus multilocularis geminin 0.0166 0.2387 0.3711
Trypanosoma brucei DNA polymerase kappa, putative 0.0026 0.0047 0.0724
Trypanosoma cruzi DNA polymerase kappa, putative 0.0037 0.024 0.3388
Brugia malayi Latrophilin receptor protein 2 0.0031 0.013 0.0101
Brugia malayi Calcitonin receptor-like protein seb-1 0.0097 0.1237 0.121
Schistosoma mansoni hypothetical protein 0.0031 0.013 0.0067
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.0365 0.0337
Loa Loa (eye worm) hypothetical protein 0.0082 0.0977 0.095
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0365 0.0439
Echinococcus granulosus tar DNA binding protein 0.0062 0.0653 0.0904
Plasmodium vivax ataxin-2 like protein, putative 0.0025 0.003 0.0617
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.003 0.0617
Loa Loa (eye worm) leukotriene A4 hydrolase 0.0232 0.3485 0.3465
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0365 0.051
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.0365 0.0337
Treponema pallidum 4'-phosphopantetheinyl transferase 0.0023 0 0.5
Schistosoma mansoni hypothetical protein 0.0348 0.5409 1
Plasmodium vivax kinesin-5 0.0052 0.0482 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0037 0.024 0.3691
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0094 0.1178 0.1755
Echinococcus multilocularis dna polymerase eta 0.0062 0.0651 0.0901
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0653 0.1052
Entamoeba histolytica deoxycytidyl transferase, putative 0.0037 0.024 0.4983
Echinococcus multilocularis leukotriene A 4 hydrolase 0.0232 0.3485 0.5487
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0031 0.013 0.0058
Schistosoma mansoni jumonji/arid domain-containing protein 0.0035 0.0195 0.0189
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0365 0.0439
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.0082 0.0977 0.095
Echinococcus multilocularis L aminoadipate semialdehyde 0.0082 0.0977 0.1428
Brugia malayi latrophilin 2 splice variant baaae 0.0067 0.0724 0.0697
Toxoplasma gondii PHD-finger domain-containing protein 0.0029 0.0094 0.1955
Loa Loa (eye worm) transcription factor SMAD2 0.0117 0.1569 0.1544
Trypanosoma cruzi DNA polymerase eta, putative 0.0036 0.0222 0.3091
Loa Loa (eye worm) RNA binding protein 0.0062 0.0653 0.0625
Echinococcus multilocularis dna polymerase kappa 0.0037 0.024 0.0236
Trypanosoma brucei unspecified product 0.0037 0.024 0.3691
Loa Loa (eye worm) PHD-finger family protein 0.0029 0.0094 0.0065
Brugia malayi hypothetical protein 0.0107 0.1396 0.137
Brugia malayi ImpB/MucB/SamB family protein 0.0037 0.024 0.0211
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0037 0.024 1
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0653 0.1052
Schistosoma mansoni jumonji/arid domain-containing protein 0.0035 0.0195 0.0189
Schistosoma mansoni DNA polymerase eta 0.0062 0.0651 0.1048
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0037 0.024 0.0275
Schistosoma mansoni hypothetical protein 0.0031 0.013 0.0067
Trypanosoma brucei DNA polymerase IV, putative 0.0037 0.024 0.3691
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0653 0.1052
Plasmodium falciparum phd finger protein, putative 0.0029 0.0094 0.1955
Mycobacterium ulcerans DNA polymerase IV 0.0037 0.024 1
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0037 0.024 0.0236
Mycobacterium leprae conserved hypothetical protein 0.0023 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0029 0.0094 0.0065
Schistosoma mansoni leukotriene A4 hydrolase (M01 family) 0.0232 0.3485 0.638

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 17.2 uM Cytotoxicity against human T47D cells after 24 hrs by MTT assay ChEMBL. 25062005
IC50 (functional) = 20.2 uM Cytotoxicity against human COLO205 cells after 24 hrs by MTT assay ChEMBL. 25062005

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 25062005

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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