Detailed information for compound 1980604

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 399.49 | Formula: C18H17N5O2S2
  • H donors: 3 H acceptors: 4 LogP: 2.85 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Nc1n[nH]c(c1c1nc2c(s1)cc(cc2)S(=O)(=O)NCc1ccccc1)C
  • InChi: 1S/C18H17N5O2S2/c1-11-16(17(19)23-22-11)18-21-14-8-7-13(9-15(14)26-18)27(24,25)20-10-12-5-3-2-4-6-12/h2-9,20H,10H2,1H3,(H3,19,22,23)
  • InChiKey: ZWAUWWBFABDNNP-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 integrin-linked kinase Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni protein kinase Get druggable targets OG5_132787 All targets in OG5_132787
Schistosoma mansoni protein kinase Get druggable targets OG5_132787 All targets in OG5_132787
Brugia malayi integrin-linked kinase Get druggable targets OG5_132787 All targets in OG5_132787
Schistosoma japonicum ko:K06272 integrin-linked kinase, putative Get druggable targets OG5_132787 All targets in OG5_132787
Loa Loa (eye worm) TKL/MLK/ILK protein kinase Get druggable targets OG5_132787 All targets in OG5_132787
Echinococcus multilocularis integrin linked protein kinase Get druggable targets OG5_132787 All targets in OG5_132787
Schistosoma japonicum Integrin-linked protein kinase, putative Get druggable targets OG5_132787 All targets in OG5_132787
Echinococcus granulosus integrin linked protein kinase Get druggable targets OG5_132787 All targets in OG5_132787
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 multilocularis Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 0.0036 0.0972 0.2198
Loa Loa (eye worm) TKL/MLK/ILK protein kinase 0.01 0.3985 0.3985
Echinococcus multilocularis lysine specific demethylase 5A 0.0041 0.1173 0.2653
Schistosoma mansoni inositol monophosphatase 0.0042 0.1262 0.3168
Onchocerca volvulus Huntingtin homolog 0.0141 0.5881 1
Echinococcus multilocularis PHD finger protein rhinoceros 0.0033 0.0842 0.1905
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0042 0.1262 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.2065 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0041 0.1173 0.2945
Echinococcus granulosus inositol monophosphatase 1 0.0042 0.1262 0.2854
Plasmodium falciparum phd finger protein, putative 0.0033 0.0842 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0228 1 1
Brugia malayi hypothetical protein 0.0141 0.5881 0.5881
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.2065 1
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0042 0.1262 0.5
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0033 0.0842 0.2114
Loa Loa (eye worm) hypothetical protein 0.0141 0.5881 0.5881
Echinococcus granulosus peregrin 0.0033 0.0842 0.1905
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0034 0.0846 0.1912
Brugia malayi Bromodomain containing protein 0.0033 0.0842 0.0842
Schistosoma mansoni jumonji/arid domain-containing protein 0.0041 0.1173 0.2945
Loa Loa (eye worm) hypothetical protein 0.0033 0.0842 0.0842
Loa Loa (eye worm) transcription factor SMAD2 0.0228 1 1
Loa Loa (eye worm) PHD-finger family protein 0.0033 0.0842 0.0842
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0042 0.1262 1
Brugia malayi jmjC domain containing protein 0.011 0.4422 0.4422
Brugia malayi jmjC domain containing protein 0.0041 0.1173 0.1173
Schistosoma mansoni protein kinase 0.01 0.3985 1
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0042 0.1262 1
Toxoplasma gondii aldehyde dehydrogenase 0.0059 0.2065 1
Brugia malayi PHD-finger family protein 0.0033 0.0842 0.0842
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) 0.0036 0.0972 0.2439
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.011 0.4422 1
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0042 0.1262 0.2654
Brugia malayi hypothetical protein 0.0034 0.0846 0.0846
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0059 0.2065 0.4671
Loa Loa (eye worm) inositol-1 0.0042 0.1262 0.1262
Brugia malayi integrin-linked kinase 0.01 0.3985 0.3985
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.2065 0.5184
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 0.0036 0.0972 0.2198
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 8 0.0036 0.0972 0.2198
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0038 0.1053 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.2065 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0069 0.2518 0.2518
Echinococcus granulosus ubiquitin specific protease 41 0.0036 0.0972 0.2198
Echinococcus granulosus Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 0.0036 0.0972 0.2198
Schistosoma mansoni protein kinase 0.01 0.3985 1
Giardia lamblia Ubiquitin carboxyl-terminal hydrolase 4 0.0036 0.0972 1
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.2065 0.5184
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0042 0.1262 1
Onchocerca volvulus Huntingtin homolog 0.0141 0.5881 1
Schistosoma mansoni transcription factor LCR-F1 0.0034 0.0846 0.2122
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0059 0.2065 1
Schistosoma mansoni hypothetical protein 0.0034 0.0846 0.2122
Echinococcus multilocularis inositol monophosphatase 1 0.0042 0.1262 0.2854
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0059 0.2065 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0041 0.1173 0.1173
Schistosoma mansoni hypothetical protein 0.0033 0.0842 0.2114
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0042 0.1262 1
Echinococcus multilocularis peregrin 0.0033 0.0842 0.1905
Loa Loa (eye worm) hypothetical protein 0.0141 0.5881 0.5881
Echinococcus multilocularis integrin linked protein kinase 0.01 0.3985 0.9011
Echinococcus multilocularis jumonji domain containing protein 0.0047 0.1459 0.3298
Plasmodium vivax hypothetical protein, conserved 0.0033 0.0842 0.5
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0059 0.2065 0.4671
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) 0.0036 0.0972 0.2439
Trichomonas vaginalis inositol monophosphatase, putative 0.0042 0.1262 1
Loa Loa (eye worm) hypothetical protein 0.0057 0.1966 0.1966
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0034 0.0846 0.1912
Brugia malayi Inositol-1 0.0042 0.1262 0.1262
Echinococcus granulosus PHD finger protein rhinoceros 0.0033 0.0842 0.1905
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0042 0.1262 0.3433
Echinococcus granulosus integrin linked protein kinase 0.01 0.3985 0.9011
Echinococcus multilocularis ubiquitin specific protease 41 0.0036 0.0972 0.2198
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0042 0.1262 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0972 0.0972
Entamoeba histolytica ubiquitin carboxyl-terminal hydrolase domain containing protein 0.0036 0.0972 0.3033
Schistosoma mansoni inositol monophosphatase 0.0042 0.1262 0.3168
Echinococcus granulosus jumonji domain containing protein 0.0047 0.1459 0.3298
Echinococcus granulosus lysine specific demethylase 5A 0.0041 0.1173 0.2653
Schistosoma mansoni jumonji domain containing protein 0.0087 0.3363 0.844
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.011 0.4422 1
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 0.0036 0.0972 0.0972

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 800 nM BindingDB_Patents: In Vitro Ezyme Assay. 5 uL of each compound dilution were robotically pipetted to Costar serocluster plates maintaining the same plate layout. All assay mixtures consisted of the following volumes: 5 uL diluted compound, 10 uL target enzyme preparation, 1 uL substrate, 5 uL assay ATP. From each assay mixture, 10 uL of assay mixture was spotted onto Millipore Multiscreen-PH opaque plates and washed twice for 10 minutes in 1% phosphoric acid. The plates were dried at 40 C. for 30 minutes, then substrate-phosphate complexes were quantitated by scintillation counting. These Millipore plates are in a 96-well format with immobilized P81 phosphocellulose membranes in the wells. Both the phosphorylated and non-phosphorylated form of the substrate bind to the membrane while ATP (unincorporated phosphate) is removed by subsequent wash steps. ChEMBL. No reference
IC50 (binding) = 800 nM BindingDB_Patents: In Vitro Ezyme Assay. 5 uL of each compound dilution were robotically pipetted to Costar serocluster plates maintaining the same plate layout. All assay mixtures consisted of the following volumes: 5 uL diluted compound, 10 uL target enzyme preparation, 1 uL substrate, 5 uL assay ATP. From each assay mixture, 10 uL of assay mixture was spotted onto Millipore Multiscreen-PH opaque plates and washed twice for 10 minutes in 1% phosphoric acid. The plates were dried at 40 C. for 30 minutes, then substrate-phosphate complexes were quantitated by scintillation counting. These Millipore plates are in a 96-well format with immobilized P81 phosphocellulose membranes in the wells. Both the phosphorylated and non-phosphorylated form of the substrate bind to the membrane while ATP (unincorporated phosphate) is removed by subsequent wash steps. ChEMBL. No reference
IC50 (binding) = 0.8 uM Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP ChEMBL. No reference

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.

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