Detailed information for compound 987221

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 374.456 | Formula: C22H18N2O2S
  • H donors: 3 H acceptors: 2 LogP: 4.45 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1cccc(c1)c1[nH]c(=S)[nH]c(=O)c1Cc1c(O)ccc2c1cccc2
  • InChi: 1S/C22H18N2O2S/c1-13-5-4-7-15(11-13)20-18(21(26)24-22(27)23-20)12-17-16-8-3-2-6-14(16)9-10-19(17)25/h2-11,25H,12H2,1H3,(H2,23,24,26,27)
  • InChiKey: YUOHPNUKFFOPOO-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
Trypanosoma cruzi DNA polymerase kappa, putative 0.0041 0.1177 1
Loa Loa (eye worm) hypothetical protein 0.0031 0.0785 0.0661
Schistosoma mansoni tripeptidyl-peptidase II (S08 family) 0.0263 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0016 0.0216 0.0792
Trypanosoma brucei DNA polymerase kappa, putative 0.0016 0.0216 0.0792
Wolbachia endosymbiont of Brugia malayi 4'-phosphopantetheinyl transferase 0.0023 0.0483 0.5
Trypanosoma cruzi DNA polymerase kappa, putative 0.0041 0.1177 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0041 0.1177 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0041 0.1177 1
Chlamydia trachomatis holo [acyl-carrier protein] synthase 0.0023 0.0483 0.5
Brugia malayi polk-prov protein 0.0031 0.0785 0.0661
Echinococcus multilocularis Peptidase S8 S53, subtilisin kexin sedolisin 0.0098 0.3472 1
Trypanosoma brucei unspecified product 0.0034 0.0918 0.7519
Trypanosoma brucei DNA polymerase kappa, putative 0.0041 0.1177 1
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0021 0.0392 0.7405
Trypanosoma brucei DNA polymerase kappa, putative 0.0031 0.0785 0.6246
Entamoeba histolytica hypothetical protein 0.0023 0.0483 1
Brugia malayi POT family protein 0.0085 0.2955 0.286
Treponema pallidum 4'-phosphopantetheinyl transferase 0.0023 0.0483 0.5
Mycobacterium ulcerans DNA polymerase IV 0.0041 0.1177 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0031 0.0785 0.6246
Mycobacterium leprae conserved hypothetical protein 0.0023 0.0483 0.5
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.0082 0.283 0.2733
Trypanosoma brucei DNA polymerase kappa, putative 0.0041 0.1177 1
Toxoplasma gondii 4'-phosphopantetheinyl transferase domain-containing protein 0.0023 0.0483 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0041 0.1177 1
Echinococcus granulosus dna polymerase kappa 0.0041 0.1177 0.3128
Onchocerca volvulus 0.0082 0.283 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0016 0.0216 0.0792
Trypanosoma brucei DNA polymerase IV, putative 0.0041 0.1177 1
Plasmodium vivax holo-[acyl-carrier-protein] synthase, putative 0.0023 0.0483 0.5
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0041 0.1177 0.5
Echinococcus granulosus peptidase s8 s53 subtilisin kexin sedolisin 0.0098 0.3472 1
Loa Loa (eye worm) POT family protein 0.0085 0.2955 0.286
Giardia lamblia DINP protein human, muc B family 0.0021 0.0392 0.5
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.0082 0.283 0.2733
Loa Loa (eye worm) subtilase 0.0263 1 1
Echinococcus multilocularis L aminoadipate semialdehyde 0.0082 0.283 0.8078
Trypanosoma brucei DNA polymerase kappa, putative 0.0041 0.1177 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.0392 0.2481
Trypanosoma brucei DNA polymerase IV, putative 0.0034 0.0918 0.7519
Plasmodium falciparum holo-[acyl-carrier-protein] synthase, putative 0.0023 0.0483 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0041 0.1177 1
Echinococcus granulosus L aminoadipate semialdehyde 0.0082 0.283 0.8078
Trichomonas vaginalis DNA polymerase eta, putative 0.0041 0.1177 0.5
Toxoplasma gondii 4'-phosphopantetheinyl transferase superfamily protein 0.0023 0.0483 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0041 0.1177 1
Leishmania major DNA polymerase kappa, putative 0.0021 0.0392 0.7405
Echinococcus multilocularis dna polymerase kappa 0.0041 0.1177 0.3128
Trypanosoma brucei DNA polymerase kappa, putative 0.0041 0.1177 1
Loa Loa (eye worm) hypothetical protein 0.0082 0.283 0.2733
Trypanosoma brucei DNA polymerase kappa, putative 0.0041 0.1177 1
Trypanosoma brucei hypothetical protein, conserved 0.0023 0.0483 0.3351
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0021 0.0392 0.7405
Trypanosoma brucei DNA polymerase kappa, putative 0.0041 0.1177 1
Mycobacterium tuberculosis holo-[acyl-carrier protein] synthase AcpS (holo-ACP synthase) (CoA:APO-[ACP]pantetheinephosphotransferase) (CoA:APO-[acyl-carrie 0.0023 0.0483 1
Mycobacterium ulcerans DNA polymerase IV 0.0041 0.1177 1
Leishmania major phosphopantetheinyl transferase-like protein 0.0023 0.0483 1
Trypanosoma brucei DNA polymerase IV, putative 0.0041 0.1177 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 44.2 uM Inhibition of human recombinant SIRT1 ChEMBL. 19419202
Inhibition (binding) = 12.7 % Inhibition of human recombinant SIRT2 at 60 uM ChEMBL. 19419202
Inhibition (binding) = 36.1 % Inhibition of human recombinant SIRT2 expressed in Escherichia coli at 50 uM incubated at 37 degC for 2 hrs by Fluor de Lys fluorescence assay ChEMBL. 21306905
Inhibition (binding) = 83.2 % Inhibition of human recombinant SIRT1 at 60 uM ChEMBL. 19419202
Inhibition (binding) = 83.2 % Inhibition of human recombinant SIRT1 expressed in Escherichia coli at 50 uM incubated at 37 degC for 2 hrs by Fluor de Lys fluorescence assay ChEMBL. 21306905

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

2 literature references were collected for this gene.

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