Detailed information for compound 1999089

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 377.463 | Formula: C20H19N5OS
  • H donors: 1 H acceptors: 4 LogP: 2.44 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: SCc1ncc2c(n1)CCN(C2)c1cccc(n1)C(=O)Nc1ccccc1
  • InChi: 1S/C20H19N5OS/c26-20(22-15-5-2-1-3-6-15)17-7-4-8-19(24-17)25-10-9-16-14(12-25)11-21-18(13-27)23-16/h1-8,11,27H,9-10,12-13H2,(H,22,26)
  • InChiKey: VSUYESMEHROHBO-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 kinase insert domain receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Immunoglobulin I-set domain containing protein Get druggable targets OG5_130320 All targets in OG5_130320
Loa Loa (eye worm) TK/KIN16 protein kinase Get druggable targets OG5_130320 All targets in OG5_130320
Onchocerca volvulus Get druggable targets OG5_130320 All targets in OG5_130320
Onchocerca volvulus Tyrosine kinase homolog Get druggable targets OG5_130320 All targets in OG5_130320
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 GPCR family 2 0.0019 0.004 0.0143
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA 0.0448 0.4583 0.5
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0138 0.1304 0.236
Brugia malayi jmjC domain containing protein 0.0071 0.0596 0.1224
Echinococcus granulosus lamin 0.0065 0.0526 0.1875
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0059 0.0467 0.1019
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0065 0.0526 0.1148
Echinococcus multilocularis lysine specific demethylase 6a 0.0019 0.0043 0.0013
Brugia malayi beta-NAC-like protein 0.0042 0.0291 0.0552
Schistosoma mansoni intermediate filament proteins 0.0065 0.0526 0.2676
Trypanosoma cruzi hypothetical protein, conserved 0.0138 0.1304 1
Onchocerca volvulus 0.0065 0.0526 0.0192
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0019 0.004 0.0206
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0183 0.1773 0.3868
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0448 0.4583 1
Schistosoma mansoni hypothetical protein 0.0057 0.0447 0.2273
Schistosoma mansoni jumonji/arid domain-containing protein 0.0071 0.0596 0.3034
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.011 0.1002 0.3572
Schistosoma mansoni survival motor neuron protein 0.0057 0.0447 0.2273
Entamoeba histolytica hypothetical protein 0.0043 0.0293 0.0006
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase 0.0448 0.4583 0.5
Echinococcus multilocularis GPCR, family 2 0.0019 0.004 0.001
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.0293 0.0264
Schistosoma mansoni jumonji/arid domain-containing protein 0.0071 0.0596 0.3034
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.004 0.0143
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) 0.031 0.3122 1
Toxoplasma gondii histone lysine demethylase JMJC1/KDM5D/JARID1D 0.0019 0.0043 0.0124
Entamoeba histolytica hypothetical protein 0.0043 0.0293 0.0006
Echinococcus granulosus roundabout 2 0.0018 0.003 0.0108
Brugia malayi hypothetical protein 0.028 0.2805 0.6085
Brugia malayi cytoplasmic intermediate filament protein 0.0035 0.0209 0.0371
Brugia malayi jmjC domain containing protein 0.0019 0.0043 0.0008
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.004 0.001
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0071 0.0596 0.2126
Echinococcus multilocularis lysine specific demethylase 5A 0.0071 0.0596 0.0568
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0019 0.004 0.001
Echinococcus granulosus survival motor neuron protein 1 0.028 0.2805 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.011 0.1002 0.5098
Echinococcus multilocularis transcription factor btf3 0.0042 0.0291 0.0261
Plasmodium falciparum JmjC domain-containing protein, putative 0.0019 0.0043 0.0124
Echinococcus granulosus lysine specific demethylase 6a 0.0019 0.0043 0.0155
Plasmodium falciparum basic transcription factor 3b, putative 0.0042 0.0291 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.004 0.0143
Loa Loa (eye worm) hypothetical protein 0.003 0.016 0.0349
Echinococcus granulosus intermediate filament protein 0.0065 0.0526 0.1875
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0057 0.0447 0.0895
Loa Loa (eye worm) hypothetical protein 0.0018 0.003 0.0066
Schistosoma mansoni hypothetical protein 0.0019 0.004 0.0204
Brugia malayi jmjC domain containing protein 0.0019 0.0043 0.0008
Brugia malayi latrophilin 2 splice variant baaae 0.004 0.0269 0.0505
Toxoplasma gondii histone lysine demethylase JMJD6a 0.0019 0.0043 0.0124
Loa Loa (eye worm) hypothetical protein 0.0019 0.004 0.0087
Trypanosoma brucei transcription factor BTF3, putative 0.0042 0.0291 0.1981
Onchocerca volvulus Huntingtin homolog 0.0145 0.1377 0.2249
Echinococcus multilocularis Jumonji, AT rich interactive domain 1B 0.0019 0.0043 0.0013
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0448 0.4583 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0059 0.0467 0.094
Brugia malayi hypothetical protein 0.0043 0.0293 0.0557
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0138 0.1304 0.236
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.011 0.1002 0.2117
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0448 0.4583 1
Onchocerca volvulus Huntingtin homolog 0.0145 0.1377 0.2249
Loa Loa (eye worm) phosphotyrosine protein phosphatase 0.0448 0.4583 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.004 0.001
Loa Loa (eye worm) intermediate filament protein 0.0065 0.0526 0.1148
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0031 0.0172 0.0142
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.0293 0.1045
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.0293 0.1492
Loa Loa (eye worm) hypothetical protein 0.0019 0.0043 0.0095
Plasmodium vivax JmjC domain containing protein 0.0019 0.0043 0.0124
Schistosoma mansoni hypothetical protein 0.0019 0.004 0.0204
Brugia malayi Intermediate filament tail domain containing protein 0.0065 0.0526 0.107
Schistosoma mansoni transcription factor btf3 0.0042 0.0291 0.1479
Onchocerca volvulus 0.0065 0.0526 0.0192
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.011 0.1002 0.5098
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.004 0.001
Echinococcus granulosus lysine specific demethylase 5A 0.0071 0.0596 0.2126
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0448 0.4583 1
Brugia malayi MH2 domain containing protein 0.0145 0.1373 0.2933
Loa Loa (eye worm) hypothetical protein 0.0019 0.0043 0.0095
Brugia malayi isocitrate dehydrogenase 0.0019 0.004 0.0001
Trypanosoma cruzi transcription factor btf3, putative 0.0042 0.0291 0.1981
Leishmania major basic transcription factor 3a, putative 0.0042 0.0291 0.1981
Loa Loa (eye worm) MH2 domain-containing protein 0.0145 0.1373 0.2995
Brugia malayi Isocitrate dehydrogenase 0.0019 0.004 0.0001
Brugia malayi jmjC domain containing protein 0.0019 0.0043 0.0008
Schistosoma mansoni ubiquitously transcribed sex (X/Y) chromosome tetratricopeptide repeat protein-related 0.0019 0.0043 0.0221
Loa Loa (eye worm) hypothetical protein 0.0065 0.0526 0.1148
Trypanosoma cruzi JmjC domain, hydroxylase, putative 0.0019 0.0043 0.0025
Trypanosoma brucei JmjC domain, hydroxylase, putative 0.0019 0.0043 0.0025
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0448 0.4583 1
Echinococcus multilocularis phd:f box containing protein 0.0019 0.0043 0.0013
Brugia malayi jmjC domain containing protein 0.0019 0.0043 0.0008
Loa Loa (eye worm) hypothetical protein 0.0063 0.0513 0.112
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0448 0.4583 1
Echinococcus multilocularis JmjC domain containing protein 4 0.0019 0.0043 0.0013
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.011 0.1002 0.2186
Brugia malayi Low molecular weight phosphotyrosine protein phosphatase containing protein 0.0448 0.4583 1
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0448 0.4583 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.011 0.1002 0.5098
Leishmania major hypothetical protein, conserved 0.0019 0.0043 0.0025
Brugia malayi Immunoglobulin I-set domain containing protein 0.0183 0.1773 0.3814
Echinococcus granulosus transcription factor btf3 0.0042 0.0291 0.1036
Loa Loa (eye worm) hypothetical protein 0.0031 0.0172 0.0376
Loa Loa (eye worm) transcription factor SMAD2 0.0145 0.1373 0.2995
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.004 0.0087
Echinococcus multilocularis jumonji domain containing 1A 0.0019 0.0043 0.0013
Echinococcus granulosus Jumonji AT rich interactive domain 1B 0.0019 0.0043 0.0155
Schistosoma mansoni jumonji domain containing protein 0.0019 0.0043 0.0221
Brugia malayi jmjC domain containing protein 0.0071 0.0596 0.1224
Plasmodium vivax basic transcription factor 3b, putative 0.0042 0.0291 1
Schistosoma mansoni hypothetical protein 0.0201 0.1965 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0071 0.0596 0.1301
Echinococcus granulosus jumonji domain containing 1A 0.0019 0.0043 0.0155
Loa Loa (eye worm) hypothetical protein 0.004 0.0269 0.0588
Onchocerca volvulus Tyrosine kinase homolog 0.0171 0.1646 0.2899
Echinococcus multilocularis isocitrate dehydrogenase 0.0019 0.004 0.001
Schistosoma mansoni hypothetical protein 0.0201 0.1965 1
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0031 0.0172 0.0614
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0035 0.0209 0.0455
Schistosoma mansoni lamin 0.0065 0.0526 0.2676
Entamoeba histolytica hypothetical protein 0.0043 0.0293 0.0006
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.011 0.1002 0.0974
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0448 0.4583 1
Schistosoma mansoni phosphatidylserine receptor 0.0019 0.0043 0.0221
Loa Loa (eye worm) hypothetical protein 0.0145 0.1377 0.3005
Trypanosoma cruzi hypothetical protein, conserved 0.0138 0.1304 1
Echinococcus granulosus JmjC domain containing protein 4 0.0019 0.0043 0.0155
Brugia malayi Calcitonin receptor-like protein seb-1 0.0059 0.0467 0.094
Schistosoma mansoni protein phosphatase 2C 0.0019 0.0043 0.0221
Loa Loa (eye worm) jmjC domain-containing protein 0.0019 0.0043 0.0095
Loa Loa (eye worm) hypothetical protein 0.028 0.2805 0.612
Loa Loa (eye worm) hypothetical protein 0.003 0.016 0.0349
Echinococcus multilocularis musashi 0.0065 0.0526 0.0497
Onchocerca volvulus 0.0167 0.1605 0.2799
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.011 0.1002 0.0974
Echinococcus multilocularis lamin dm0 0.0065 0.0526 0.0497
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.004 0.001
Loa Loa (eye worm) hypothetical protein 0.0145 0.1377 0.3005
Echinococcus multilocularis lamin 0.0065 0.0526 0.0497
Echinococcus granulosus phd:f box containing protein 0.0019 0.0043 0.0155
Echinococcus granulosus lamin dm0 0.0065 0.0526 0.1875
Loa Loa (eye worm) hypothetical protein 0.0018 0.003 0.0066
Loa Loa (eye worm) hypothetical protein 0.0019 0.0043 0.0095
Echinococcus granulosus geminin 0.0201 0.1965 0.7007
Loa Loa (eye worm) jmjC domain-containing protein 0.0019 0.0043 0.0095
Toxoplasma gondii NAC domain-containing protein 0.0042 0.0291 1
Brugia malayi intermediate filament protein 0.0065 0.0526 0.107
Entamoeba histolytica hypothetical protein 0.0043 0.0293 0.0006
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0071 0.0596 0.0568
Echinococcus multilocularis survival motor neuron protein 1 0.028 0.2805 0.2783
Onchocerca volvulus 0.0448 0.4583 1
Schistosoma mansoni jumonji domain containing protein 0.0071 0.0596 0.3034
Loa Loa (eye worm) jmjC domain-containing protein 0.0019 0.0043 0.0095
Trypanosoma cruzi transcription factor btf3, putative 0.0042 0.0291 0.1981
Brugia malayi hypothetical protein 0.0145 0.1377 0.2943
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.004 0.001
Loa Loa (eye worm) ICD-1 protein 0.0042 0.0291 0.0634
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.011 0.1002 0.3572
Schistosoma mansoni hypothetical protein 0.0019 0.004 0.0204
Loa Loa (eye worm) hypothetical protein 0.0059 0.0467 0.1019
Loa Loa (eye worm) isocitrate dehydrogenase 0.0019 0.004 0.0088
Leishmania major hypothetical protein, conserved 0.0138 0.1304 1
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0019 0.004 0.0144
Schistosoma mansoni lamin 0.0065 0.0526 0.2676
Schistosoma mansoni phd/f-box containing protein 0.0019 0.0043 0.0221
Schistosoma mansoni hypothetical protein 0.0043 0.0293 0.1492
Trypanosoma cruzi JmjC domain, hydroxylase, putative 0.0019 0.0043 0.0025
Trypanosoma brucei low molecular weight protein tyrosine phosphatase, putative 0.0138 0.1304 1
Schistosoma mansoni hypothetical protein 0.004 0.0269 0.1371
Echinococcus multilocularis geminin 0.0201 0.1965 0.1941
Schistosoma mansoni hypothetical protein 0.0019 0.004 0.0204

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 10000 nM BindingDB_Patents: Kinase Assay. Biochemical KDR kinase assays were performed in 96 well microliter plates that were coated overnight with 75 .mu.g/well of poly-Glu-Tyr (4:1) in 10 mM Phosphate Buffered Saline (PBS), pH 7.4. The coated plates were washed with 2 mLs per well PBS+0.05% Tween-20 (PBS-T), blocked by incubation with PBS containing 1% BSA, then washed with 2 mLs per well PBS-T prior to starting the reaction. Reactions were carried out in 100 .mu.L reaction volumes containing 2.7 .mu.M ATP in kinase buffer (50 mM Hepes buffer pH 7.4, 20 mM MgCl.sub.2, 0.1 mM MnCl.sub.2 and 0.2 mM Na.sub.3VO.sub.4). Test compounds were reconstituted in 100% DMSO and added to the reaction to give a final DMSO concentration of 5%. Reactions were initiated by the addition 20 ul per well of kinase buffer containing 200-300 ng purified cytoplasmic domain KDR protein (BPS Bioscience, San Diego, Calif.). 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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