Detailed information for compound 1269690

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 451.498 | Formula: C22H21N5O4S
  • H donors: 2 H acceptors: 5 LogP: 3.07 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(ccc1OC)NC(=O)CSc1nc2nncc2c(n1c1ccccc1C)O
  • InChi: 1S/C22H21N5O4S/c1-13-6-4-5-7-16(13)27-21(29)15-11-23-26-20(15)25-22(27)32-12-19(28)24-14-8-9-17(30-2)18(10-14)31-3/h4-11,29H,12H2,1-3H3,(H,24,28)
  • InChiKey: ASEYRIXMZQLYOY-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
Human immunodeficiency virus 1 Aberrant vpr protein Starlite/ChEMBL No references
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Homo sapiens huntingtin Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Brugia malayi hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
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
Echinococcus granulosus phd:f box containing protein 0.0043 0.0202 0.0202
Trypanosoma brucei FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0227 0.6783 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0162 0.4448 0.5431
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-12 0.0227 0.6783 1
Schistosoma mansoni immunophilin 0.0227 0.6783 0.8282
Echinococcus granulosus PHD finger protein rhinoceros 0.0075 0.1347 0.1347
Schistosoma mansoni immunophilin 0.0196 0.5665 0.6917
Echinococcus multilocularis PHD finger protein rhinoceros 0.0075 0.1347 0.1347
Schistosoma mansoni ubiquitously transcribed sex (X/Y) chromosome tetratricopeptide repeat protein-related 0.0043 0.0202 0.0247
Leishmania major hypothetical protein, conserved 0.0043 0.0202 0.0298
Echinococcus multilocularis Jumonji, AT rich interactive domain 1B 0.0043 0.0202 0.0202
Mycobacterium ulcerans FK-506 binding protein, peptidyl-prolyl cis-trans isomerase 0.0227 0.6783 1
Schistosoma mansoni jumonji domain containing protein 0.0266 0.819 1
Toxoplasma gondii histone lysine demethylase JMJD6a 0.0043 0.0202 0.15
Echinococcus multilocularis jumonji domain containing 1A 0.0043 0.0202 0.0202
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0227 0.6783 0.6783
Schistosoma mansoni jumonji/arid domain-containing protein 0.0162 0.4448 0.5431
Trichomonas vaginalis fk506-binding protein, putative 0.0227 0.6783 1
Loa Loa (eye worm) FKBP5 protein 0.0227 0.6783 1
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-12, BmFKBP-12 0.0227 0.6783 0.6783
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0196 0.5665 0.5665
Brugia malayi jmjC domain containing protein 0.0043 0.0202 0.0202
Treponema pallidum peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB) 0.0227 0.6783 0.5
Leishmania major fk506-binding protein 1-like protein 0.0227 0.6783 1
Echinococcus multilocularis jumonji domain containing protein 0.0104 0.2401 0.2401
Loa Loa (eye worm) hypothetical protein 0.0075 0.1347 0.1986
Echinococcus granulosus Jumonji AT rich interactive domain 1B 0.0043 0.0202 0.0202
Plasmodium vivax hypothetical protein, conserved 0.0075 0.1347 0.174
Loa Loa (eye worm) jmjC domain-containing protein 0.0043 0.0202 0.0298
Giardia lamblia 70 kDa peptidylprolyl isomerase, putative 0.0227 0.6783 1
Onchocerca volvulus Huntingtin homolog 0.0148 0.3958 1
Schistosoma mansoni protein phosphatase 2C 0.0043 0.0202 0.0247
Toxoplasma gondii PHD-finger domain-containing protein 0.0075 0.1347 1
Trypanosoma brucei JmjC domain, hydroxylase, putative 0.0043 0.0202 0.0298
Onchocerca volvulus Huntingtin homolog 0.0148 0.3958 1
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0227 0.6783 1
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59 0.0227 0.6783 0.6783
Loa Loa (eye worm) jmjC domain-containing protein 0.0043 0.0202 0.0298
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0227 0.6783 1
Echinococcus multilocularis phd:f box containing protein 0.0043 0.0202 0.0202
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.0227 0.6783 1
Leishmania major peptidylprolyl isomerase-like protein 0.0227 0.6783 1
Schistosoma mansoni hypothetical protein 0.0075 0.1347 0.1645
Plasmodium vivax 70 kDa peptidylprolyl isomerase, putative 0.0227 0.6783 1
Trypanosoma cruzi JmjC domain, hydroxylase, putative 0.0043 0.0202 0.0298
Schistosoma mansoni immunophilin 0.0227 0.6783 0.8282
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0227 0.6783 0.6783
Echinococcus multilocularis fk506 binding protein 0.0227 0.6783 0.6783
Echinococcus multilocularis peregrin 0.0075 0.1347 0.1347
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0317 1 1
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP1A 0.0227 0.6783 0.6783
Loa Loa (eye worm) hypothetical protein 0.0043 0.0202 0.0298
Schistosoma mansoni immunophilin FK506 binding protein FKBP12 0.0227 0.6783 0.8282
Echinococcus granulosus JmjC domain containing protein 4 0.0043 0.0202 0.0202
Echinococcus multilocularis JmjC domain containing protein 4 0.0043 0.0202 0.0202
Loa Loa (eye worm) hypothetical protein 0.0148 0.3958 0.5835
Loa Loa (eye worm) PHD-finger family protein 0.0075 0.1347 0.1986
Loa Loa (eye worm) hypothetical protein 0.0148 0.3944 0.5815
Echinococcus granulosus lysine specific demethylase 5A 0.0162 0.4448 0.4448
Brugia malayi hypothetical protein 0.0148 0.3958 0.3958
Brugia malayi jmjC domain containing protein 0.0043 0.0202 0.0202
Loa Loa (eye worm) jmjC domain-containing protein 0.0043 0.0202 0.0298
Loa Loa (eye worm) hypothetical protein 0.0196 0.5665 0.8352
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0317 1 1
Echinococcus granulosus lysine specific demethylase 6a 0.0043 0.0202 0.0202
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type , putative 0.0227 0.6783 1
Echinococcus granulosus jumonji domain containing protein 0.0104 0.2401 0.2401
Plasmodium falciparum phd finger protein, putative 0.0075 0.1347 0.174
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0196 0.5665 0.5665
Echinococcus multilocularis lysine specific demethylase 5A 0.0162 0.4448 0.4448
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type, putative 0.0227 0.6783 1
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase FKBP35 0.0227 0.6783 1
Echinococcus multilocularis lysine specific demethylase 6a 0.0043 0.0202 0.0202
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0075 0.1347 0.1645
Schistosoma mansoni jumonji domain containing protein 0.0043 0.0202 0.0247
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0227 0.6783 1
Schistosoma mansoni phosphatidylserine receptor 0.0043 0.0202 0.0247
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0227 0.6783 1
Loa Loa (eye worm) hypothetical protein 0.0148 0.3958 0.5835
Brugia malayi PHD-finger family protein 0.0075 0.1347 0.1347
Brugia malayi jmjC domain containing protein 0.0043 0.0202 0.0202
Toxoplasma gondii PHD-finger domain-containing protein 0.0075 0.1347 1
Echinococcus granulosus jumonji domain containing 1A 0.0043 0.0202 0.0202
Brugia malayi jmjC domain containing protein 0.0043 0.0202 0.0202
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0037 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0.0202 0.0298
Trypanosoma cruzi JmjC domain, hydroxylase, putative 0.0043 0.0202 0.0298
Brugia malayi jmjC domain containing protein 0.0162 0.4448 0.4448
Echinococcus granulosus peregrin 0.0075 0.1347 0.1347
Toxoplasma gondii histone lysine demethylase JMJC1/KDM5D/JARID1D 0.0043 0.0202 0.15
Brugia malayi Bromodomain containing protein 0.0075 0.1347 0.1347
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0227 0.6783 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0162 0.4448 0.6557
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 0.0227 0.6783 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0155 0.4211 0.6208
Trichomonas vaginalis immunophilin, putative 0.0227 0.6783 1
Schistosoma mansoni phd/f-box containing protein 0.0043 0.0202 0.0247
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0227 0.6783 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.8913 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10 uM PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ] 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) 25.929 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) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 89.1251 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 100 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] 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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