Detailed information for compound 1376688

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 410.554 | Formula: C25H18N2S2
  • H donors: 1 H acceptors: 0 LogP: 6.44 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cn1c(c2ccsc2)c(c2c1ccc(c2)c1cccc2c1cc[nH]2)c1cccs1
  • InChi: 1S/C25H18N2S2/c1-27-22-8-7-16(18-4-2-5-21-19(18)9-11-26-21)14-20(22)24(23-6-3-12-29-23)25(27)17-10-13-28-15-17/h2-15,26H,1H3
  • InChiKey: KBVWSUYWEYMBPL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ubiquitin specific peptidase 1 Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis Lysosomal Pro X carboxypeptidase 0.0405 0.0783 0.0783
Entamoeba histolytica fatty acid elongase, putative 0.0044 0.0043 0.0446
Brugia malayi hypothetical protein 0.1609 0.3253 0.3253
Plasmodium vivax hypothetical protein, conserved 0.0496 0.097 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.0037 0.0037
Leishmania major oligopeptidase B-like protein,serine peptidase, clan SC, family S9A-like protein 0.0496 0.097 0.1725
Entamoeba histolytica fatty acid elongase, putative 0.0044 0.0043 0.0446
Entamoeba histolytica fatty acid elongase, putative 0.0044 0.0043 0.0446
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.2765 0.5626 1
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 0.0342 0.0653 0.6734
Echinococcus multilocularis lysine specific demethylase 5A 0.0071 0.0098 0.0098
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0059 0.0073 0.0073
Brugia malayi jmjC domain containing protein 0.0193 0.0348 0.0348
Echinococcus multilocularis geminin 0.0205 0.0372 0.0372
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0013 0.0013
Brugia malayi jmjC domain containing protein 0.0071 0.0098 0.0098
Trypanosoma brucei serine peptidase, clan SC, family S9A-like protein 0.0496 0.097 0.1725
Trypanosoma brucei oligopeptidase b 0.0496 0.097 0.1725
Toxoplasma gondii acylaminoacyl-peptidase, putative 0.0496 0.097 0.2247
Brugia malayi PHD-finger family protein 0.0059 0.0073 0.0073
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.2765 0.5626 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0122 0.0202 0.0202
Echinococcus granulosus Dipeptidyl peptidase 9 0.2765 0.5626 0.5626
Echinococcus multilocularis acylamino acid releasing enzyme 0.0496 0.097 0.097
Loa Loa (eye worm) hypothetical protein 0.0059 0.0073 0.0073
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.0496 0.097 0.5
Loa Loa (eye worm) hypothetical protein 0.006 0.0076 0.0076
Entamoeba histolytica prolyl oligopeptidase family protein 0.0496 0.097 1
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.2765 0.5626 1
Onchocerca volvulus Alhambra homolog 0.0059 0.0073 0.006
Trypanosoma cruzi oligopeptidase b 0.0496 0.097 0.1725
Loa Loa (eye worm) PHD-finger family protein 0.0059 0.0073 0.0073
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0013 0.0013
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0037 0.0037
Trypanosoma cruzi oligopeptidase B-like protein, putative 0.0496 0.097 0.1725
Echinococcus granulosus prolyl endopeptidase 0.0496 0.097 0.097
Trypanosoma cruzi hypothetical protein, conserved 0.0496 0.097 0.1725
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0193 0.0348 0.0348
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0496 0.097 0.097
Loa Loa (eye worm) transcription factor SMAD2 0.0235 0.0434 0.0434
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.0342 0.0653 0.5
Trichomonas vaginalis set domain proteins, putative 0.0237 0.0439 0.4519
Trypanosoma brucei Alpha/beta hydrolase domain-containing protein 0.0496 0.097 0.1725
Loa Loa (eye worm) hypothetical protein 0.1609 0.3253 0.3253
Echinococcus multilocularis PHD finger protein rhinoceros 0.0059 0.0073 0.0073
Loa Loa (eye worm) prolyl oligopeptidase 0.0496 0.097 0.097
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0496 0.097 1
Brugia malayi prolyl oligopeptidase family protein 0.0496 0.097 0.097
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0076 0.0076
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0029 0.0011 0.0011
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.4897 1 1
Trypanosoma cruzi prolyl endopeptidase 0.0496 0.097 0.1725
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.0496 0.097 1
Echinococcus granulosus geminin 0.0205 0.0372 0.0372
Toxoplasma gondii PHD-finger domain-containing protein 0.0059 0.0073 0.014
Brugia malayi prolyl oligopeptidase family protein 0.2765 0.5626 0.5626
Leishmania major oligopeptidase b 0.0496 0.097 0.1725
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.4897 1 1
Echinococcus multilocularis jumonji domain containing protein 0.0082 0.012 0.012
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0496 0.097 1
Echinococcus granulosus lysine specific demethylase 5A 0.0071 0.0098 0.0098
Brugia malayi Pre-SET motif family protein 0.0208 0.0379 0.0379
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.003 0.0013 0.0013
Trypanosoma brucei prolyl endopeptidase 0.0496 0.097 0.1725
Brugia malayi Bromodomain containing protein 0.0059 0.0073 0.0073
Echinococcus granulosus peregrin 0.0059 0.0073 0.0073
Echinococcus multilocularis prolyl endopeptidase 0.0496 0.097 0.097
Toxoplasma gondii PHD-finger domain-containing protein 0.0059 0.0073 0.014
Giardia lamblia PHD finger protein 15 0.0059 0.0073 0.0753
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.003 0.0013 0.0013
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0013 0.0013
Loa Loa (eye worm) MH2 domain-containing protein 0.0235 0.0434 0.0434
Mycobacterium tuberculosis Probable peptidase 0.0496 0.097 1
Onchocerca volvulus 0.0237 0.0439 0.0426
Toxoplasma gondii prolyl endopeptidase 0.0496 0.097 0.2247
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0496 0.097 0.097
Schistosoma mansoni acylaminoacyl-peptidase (S09 family) 0.0496 0.097 0.097
Echinococcus granulosus histone lysine methyltransferase setb 0.003 0.0013 0.0013
Entamoeba histolytica fatty acid elongase, putative 0.0044 0.0043 0.0446
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0208 0.0379 0.0379
Giardia lamblia Alanyl dipeptidyl peptidase 0.0496 0.097 1
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.2765 0.5626 0.5626
Loa Loa (eye worm) hypothetical protein 0.1156 0.2325 0.2325
Brugia malayi prolyl oligopeptidase family protein 0.0496 0.097 0.097
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.4897 1 1
Loa Loa (eye worm) hypothetical protein 0.0496 0.097 0.097
Echinococcus granulosus PHD finger protein rhinoceros 0.0059 0.0073 0.0073
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0076 0.0076
Leishmania major prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative 0.0496 0.097 0.1725
Loa Loa (eye worm) hypothetical protein 0.0101 0.0159 0.0159
Entamoeba histolytica hypothetical protein, conserved 0.0496 0.097 1
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.4897 1 1
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0193 0.0348 0.0348
Trichomonas vaginalis conserved hypothetical protein 0.0496 0.097 1
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0496 0.097 1
Brugia malayi MH2 domain containing protein 0.0235 0.0434 0.0434
Brugia malayi Pre-SET motif family protein 0.003 0.0013 0.0013
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.003 0.0013 0.0013
Echinococcus granulosus acylamino acid releasing enzyme 0.0496 0.097 0.097
Schistosoma mansoni jumonji/arid domain-containing protein 0.0071 0.0098 0.0098
Plasmodium falciparum peptidase, putative 0.0496 0.097 1
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0342 0.0653 0.6734
Trypanosoma brucei prolyl oligopeptidase, putative 0.0496 0.097 0.1725
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.2105 0.4271 1
Plasmodium falciparum beta-ketoacyl-ACP synthase III 0.0342 0.0653 0.6468
Echinococcus granulosus jumonji domain containing protein 0.0082 0.012 0.012
Trypanosoma cruzi hypothetical protein, conserved 0.0496 0.097 0.1725
Schistosoma mansoni jumonji/arid domain-containing protein 0.0071 0.0098 0.0098
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0076 0.0076
Entamoeba histolytica fatty acid elongase, putative 0.0044 0.0043 0.0446
Schistosoma mansoni hypothetical protein 0.0205 0.0372 0.0372
Toxoplasma gondii hypothetical protein 0.0496 0.097 0.2247
Chlamydia trachomatis oxoacyl-ACP synthase III 0.0342 0.0653 0.5
Loa Loa (eye worm) hypothetical protein 0.0496 0.097 0.097
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 0.0342 0.0653 0.6734
Entamoeba histolytica prolyl oligopeptidase family protein 0.0496 0.097 1
Trypanosoma cruzi oligopeptidase b 0.0496 0.097 0.1725
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.2765 0.5626 1
Schistosoma mansoni hypothetical protein 0.0059 0.0073 0.0073
Loa Loa (eye worm) prolyl oligopeptidase 0.4897 1 1
Mycobacterium tuberculosis Probable protease II PtrBb [second part] (oligopeptidase B) 0.0496 0.097 1
Echinococcus granulosus Lysosomal Pro X carboxypeptidase 0.0405 0.0783 0.0783
Loa Loa (eye worm) hypothetical protein 0.003 0.0013 0.0013
Plasmodium vivax hypothetical protein, conserved 0.0059 0.0073 0.0623
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.2765 0.5626 1
Brugia malayi prolyl oligopeptidase family protein 0.0496 0.097 0.097
Entamoeba histolytica prolyl oligopeptidase family protein 0.0496 0.097 1
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0342 0.0653 0.6734
Echinococcus multilocularis peregrin 0.0059 0.0073 0.0073
Schistosoma mansoni jumonji domain containing protein 0.0153 0.0267 0.0267
Schistosoma mansoni family S28 unassigned peptidase (S28 family) 0.0405 0.0783 0.0783
Giardia lamblia Alanyl dipeptidyl peptidase 0.0496 0.097 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0071 0.0098 0.0098
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative 0.0342 0.0653 0.6688
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0496 0.097 0.097
Schistosoma mansoni hypothetical protein 0.0205 0.0372 0.0372
Onchocerca volvulus Prolyl endopeptidase homolog 0.0496 0.097 0.0958
Echinococcus multilocularis Dipeptidyl peptidase 9 0.2765 0.5626 0.5626
Schistosoma mansoni hypothetical protein 0.0041 0.0037 0.0037
Trypanosoma cruzi serine peptidase, clan SC, family S9A-like protein, putative 0.0496 0.097 0.1725
Trichomonas vaginalis Clan SC, family S9, acylaminoacyl-peptidase-like serine peptidase 0.0496 0.097 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.9362 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) 4.4668 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.581 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.526 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) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for Small Molecule Inhibitors of Mitochondrial Division or Activators of Mitochondrial Fusion. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) 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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