Detailed information for compound 462020

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 510.996 | Formula: C24H23ClN6O3S
  • H donors: 3 H acceptors: 6 LogP: 3.25 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 2
  • SMILES: Oc1ccc(c(c1)c1cc(C)c2c(c1)nnc(n2)Nc1ccc(cc1)S(=O)(=O)N1CCNCC1)Cl
  • InChi: 1S/C24H23ClN6O3S/c1-15-12-16(20-14-18(32)4-7-21(20)25)13-22-23(15)28-24(30-29-22)27-17-2-5-19(6-3-17)35(33,34)31-10-8-26-9-11-31/h2-7,12-14,26,32H,8-11H2,1H3,(H,27,28,30)
  • InChiKey: PDEWZRGITAXNMH-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 ABL proto-oncogene 1, non-receptor tyrosine kinase Starlite/ChEMBL References
Homo sapiens SRC proto-oncogene, non-receptor tyrosine kinase Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum expressed protein Get druggable targets OG5_131234 All targets in OG5_131234
Schistosoma japonicum Proto-oncogene tyrosine-protein kinase FYN, putative Get druggable targets OG5_127750 All targets in OG5_127750
Loa Loa (eye worm) TK protein kinase Get druggable targets OG5_127750 All targets in OG5_127750
Schistosoma japonicum expressed protein Get druggable targets OG5_131234 All targets in OG5_131234
Echinococcus granulosus tyrosine kinase Get druggable targets OG5_127750 All targets in OG5_127750
Schistosoma japonicum Tyrosine-protein kinase transforming protein Abl, putative Get druggable targets OG5_131234 All targets in OG5_131234
Schistosoma japonicum Proto-oncogene tyrosine-protein kinase FYN, putative Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus granulosus tyrosine protein kinase Fyn Get druggable targets OG5_127750 All targets in OG5_127750
Schistosoma japonicum Proto-oncogene tyrosine-protein kinase Yrk, putative Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus granulosus tyrosine protein kinase Lyn Get druggable targets OG5_127750 All targets in OG5_127750
Loa Loa (eye worm) TK protein kinase Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk Get druggable targets OG5_127750 All targets in OG5_127750
Brugia malayi protein-tyrosine kinase Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus multilocularis tyrosine protein kinase Srms Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus multilocularis tyrosine protein kinase Fyn Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus multilocularis tyrosine protein kinase Fyn Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus granulosus tyrosine protein kinase Blk Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus granulosus tyrosine protein kinase Src42A Get druggable targets OG5_127750 All targets in OG5_127750
Brugia malayi Tyrosine-protein kinase abl-1 Get druggable targets OG5_131234 All targets in OG5_131234
Echinococcus granulosus tyrosine kinase|tyrosine protein kinase Fyn Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr Get druggable targets OG5_127750 All targets in OG5_127750
Loa Loa (eye worm) SRC-1 Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus granulosus tyrosine protein kinase Fyn Get druggable targets OG5_127750 All targets in OG5_127750
Schistosoma japonicum ko:K08892 fyn-related kinase, putative Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK Get druggable targets OG5_127750 All targets in OG5_127750
Schistosoma japonicum ko:K05703 proto-oncogene tyrosine-protein kinase Fyn, putative Get druggable targets OG5_127750 All targets in OG5_127750
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus multilocularis tyrosine protein kinase HCK Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus multilocularis tyrosine protein kinase Src42A Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus granulosus tyrosine protein kinase ABL1 Get druggable targets OG5_131234 All targets in OG5_131234
Echinococcus multilocularis tyrosine protein kinase Fgr Get druggable targets OG5_127750 All targets in OG5_127750
Schistosoma japonicum Tyrosine-protein kinase transforming protein Abl, putative Get druggable targets OG5_131234 All targets in OG5_131234
Echinococcus multilocularis tyrosine protein kinase Abl Get druggable targets OG5_131234 All targets in OG5_131234
Echinococcus multilocularis tyrosine protein kinase ABL1 Get druggable targets OG5_131234 All targets in OG5_131234
Echinococcus granulosus tyrosine protein kinase Src64B Get druggable targets OG5_127750 All targets in OG5_127750
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus granulosus tyrosine protein kinase Fyn Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus multilocularis tyrosine protein kinase Fyn Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus multilocularis tyrosine protein kinase Src42A Get druggable targets OG5_127750 All targets in OG5_127750
Loa Loa (eye worm) TK/ABL protein kinase Get druggable targets OG5_131234 All targets in OG5_131234
Echinococcus multilocularis tyrosine protein kinase Src64B Get druggable targets OG5_127750 All targets in OG5_127750
Brugia malayi SRC-1 Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus granulosus tyrosine protein kinase HCK Get druggable targets OG5_127750 All targets in OG5_127750
Entamoeba histolytica protein kinase, putative Get druggable targets OG5_127750 All targets in OG5_127750
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131234 All targets in OG5_131234
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_131234 All targets in OG5_131234
Echinococcus multilocularis tyrosine protein kinase Blk Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK Get druggable targets OG5_127750 All targets in OG5_127750
Schistosoma japonicum Proto-oncogene tyrosine-protein kinase ABL1, putative Get druggable targets OG5_131234 All targets in OG5_131234
Echinococcus multilocularis tyrosine protein kinase Fyn Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus granulosus tyrosine protein kinase Src42A Get druggable targets OG5_127750 All targets in OG5_127750
Schistosoma japonicum Proto-oncogene tyrosine-protein kinase FGR, putative Get druggable targets OG5_127750 All targets in OG5_127750
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 tyrosine protein kinase Abl 0.0114 0.3453 0.3453
Loa Loa (eye worm) TK protein kinase 0.0038 0.0033 0.0033
Brugia malayi Tyrosine-protein kinase abl-1 0.0114 0.3453 0.4798
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.0054 0.0758 0.0758
Onchocerca volvulus 0.0037 0 0.5
Echinococcus granulosus geminin 0.0164 0.5728 0.5728
Entamoeba histolytica protein kinase, putative 0.0038 0.0033 0.5
Loa Loa (eye worm) TAR-binding protein 0.0124 0.3923 0.3923
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0197 0.7196 1
Loa Loa (eye worm) RNA binding protein 0.0124 0.3923 0.3923
Mycobacterium ulcerans esterase/lipase LipP 0.0037 0 0.5
Echinococcus granulosus tyrosine protein kinase Src42A 0.0043 0.0297 0.0297
Echinococcus granulosus tyrosine protein kinase Fyn 0.0054 0.0758 0.0758
Schistosoma mansoni hypothetical protein 0.0062 0.1149 0.1192
Plasmodium vivax hypothetical protein, conserved 0.0037 0 0.5
Echinococcus granulosus tyrosine protein kinase Lyn 0.0054 0.0758 0.0758
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0054 0.0758 0.0758
Loa Loa (eye worm) latrophilin receptor protein 2 0.0062 0.1149 0.1149
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.0054 0.0758 0.0758
Brugia malayi Calcitonin receptor-like protein seb-1 0.0197 0.7196 1
Loa Loa (eye worm) hypothetical protein 0.0098 0.2727 0.2727
Schistosoma mansoni tar DNA-binding protein 0.0124 0.3923 0.4073
Echinococcus granulosus tyrosine kinase|tyrosine protein kinase Fyn 0.0046 0.04 0.04
Echinococcus multilocularis tyrosine protein kinase ABL1 0.026 1 1
Echinococcus multilocularis geminin 0.0164 0.5728 0.5728
Trichomonas vaginalis penicillin-binding protein, putative 0.0037 0 0.5
Mycobacterium ulcerans hypothetical protein 0.0037 0 0.5
Echinococcus multilocularis GPCR, family 2 0.0062 0.1149 0.1149
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0062 0.1149 0.1596
Trichomonas vaginalis D-aminoacylase, putative 0.0037 0 0.5
Onchocerca volvulus 0.0037 0 0.5
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0054 0.0758 0.0758
Echinococcus multilocularis tyrosine protein kinase Src64B 0.0054 0.0758 0.0758
Trichomonas vaginalis penicillin-binding protein, putative 0.0037 0 0.5
Schistosoma mansoni hypothetical protein 0.0062 0.1149 0.1192
Schistosoma mansoni tar DNA-binding protein 0.0124 0.3923 0.4073
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0235 0.8895 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0062 0.1149 0.1149
Brugia malayi TAR-binding protein 0.0124 0.3923 0.5451
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0046 0.04 0.04
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0043 0.0297 0.0297
Mycobacterium leprae Probable lipase LipE 0.0037 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0062 0.1149 0.1149
Mycobacterium leprae conserved hypothetical protein 0.0037 0 0.5
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.0054 0.0758 0.0758
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0124 0.3923 0.3923
Loa Loa (eye worm) TK/ABL protein kinase 0.026 1 1
Loa Loa (eye worm) hypothetical protein 0.0197 0.7196 0.7196
Brugia malayi SRC-1 0.0054 0.0758 0.1054
Trichomonas vaginalis esterase, putative 0.0037 0 0.5
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.0054 0.0758 0.0758
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0 0.5
Echinococcus granulosus tyrosine protein kinase Fyn 0.0054 0.0758 0.0758
Echinococcus multilocularis tyrosine protein kinase HCK 0.0038 0.0033 0.0033
Trichomonas vaginalis D-aminoacylase, putative 0.0037 0 0.5
Loa Loa (eye worm) SRC-1 0.0054 0.0758 0.0758
Echinococcus granulosus tyrosine protein kinase HCK 0.0038 0.0033 0.0033
Schistosoma mansoni tyrosine kinase 0.0054 0.0758 0.0787
Brugia malayi latrophilin 2 splice variant baaae 0.0135 0.4397 0.611
Echinococcus multilocularis tyrosine protein kinase Blk 0.0046 0.04 0.04
Brugia malayi protein-tyrosine kinase 0.0046 0.04 0.0556
Schistosoma mansoni hypothetical protein 0.0062 0.1149 0.1192
Brugia malayi Tyrosine-protein kinase abl-1 0.0154 0.5255 0.7302
Brugia malayi RNA binding protein 0.0124 0.3923 0.5451
Echinococcus granulosus GPCR family 2 0.0062 0.1149 0.1149
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0062 0.1149 0.1149
Echinococcus granulosus tyrosine protein kinase Fyn 0.0054 0.0758 0.0758
Trypanosoma brucei hypothetical protein, conserved 0.0037 0 0.5
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0054 0.0758 0.0758
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0054 0.0758 0.0758
Echinococcus granulosus tyrosine protein kinase Src42A 0.0054 0.0758 0.0758
Echinococcus multilocularis tar DNA binding protein 0.0124 0.3923 0.3923
Echinococcus granulosus tar DNA binding protein 0.0124 0.3923 0.3923
Schistosoma mansoni tyrosine kinase 0.0251 0.9633 1
Schistosoma mansoni tar DNA-binding protein 0.0124 0.3923 0.4073
Schistosoma mansoni hypothetical protein 0.0164 0.5728 0.5947
Trichomonas vaginalis D-aminoacylase, putative 0.0037 0 0.5
Loa Loa (eye worm) TK protein kinase 0.0046 0.04 0.04
Schistosoma mansoni hypothetical protein 0.0062 0.1149 0.1192
Loa Loa (eye worm) hypothetical protein 0.0135 0.4397 0.4397
Echinococcus multilocularis tyrosine protein kinase Fgr 0.0054 0.0758 0.0758
Schistosoma mansoni hypothetical protein 0.0164 0.5728 0.5947
Toxoplasma gondii ABC1 family protein 0.0037 0 0.5
Brugia malayi Latrophilin receptor protein 2 0.0062 0.1149 0.1596
Schistosoma mansoni tyrosine kinase 0.0054 0.0758 0.0787
Schistosoma mansoni tar DNA-binding protein 0.0124 0.3923 0.4073
Echinococcus granulosus tyrosine protein kinase Blk 0.0046 0.04 0.04
Onchocerca volvulus 0.0037 0 0.5
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0062 0.1149 0.1149
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0 0.5
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0037 0 0.5
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.0054 0.0758 0.0758
Brugia malayi RNA recognition motif domain containing protein 0.0124 0.3923 0.5451
Schistosoma mansoni tar DNA-binding protein 0.0124 0.3923 0.4073
Leishmania major hypothetical protein, conserved 0.0037 0 0.5
Mycobacterium ulcerans beta-lactamase 0.0037 0 0.5
Echinococcus granulosus tyrosine protein kinase Src64B 0.0054 0.0758 0.0758
Schistosoma mansoni hypothetical protein 0.0135 0.4397 0.4565
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0062 0.1149 0.1149
Echinococcus granulosus tyrosine kinase 0.0046 0.04 0.04
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0197 0.7196 0.7196
Mycobacterium ulcerans lipase LipD 0.0037 0 0.5
Echinococcus multilocularis tyrosine protein kinase Srms 0.0046 0.04 0.04

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 6.6 nM Luciferase-Based Assay BINDINGDB. No reference
IC50 (binding) = 6.6 nM Inhibition of human recombinant c-Src using PTK2 substrate incubated for 90 mins by luciferase-based assay PATENT. No reference
Ki (binding) = 4.4 nM Inhibition of Abl ChEMBL. 17827012
Ki (binding) = 4.4 nM Inhibition of Abl ChEMBL. 17827012
Ki (binding) = 140 nM Inhibition of Abl-T315I mutant ChEMBL. 17827012

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

1 literature reference was collected for this gene.

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