Detailed information for compound 113105

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 415.893 | Formula: C20H18ClN3O3S
  • H donors: 3 H acceptors: 4 LogP: 3.39 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCC1CC1C(=O)Nc1sc2c(n1)ccc(c2)C(=O)Nc1c(C)cccc1Cl
  • InChi: 1S/C20H18ClN3O3S/c1-10-3-2-4-14(21)17(10)23-18(26)11-5-6-15-16(8-11)28-20(22-15)24-19(27)13-7-12(13)9-25/h2-6,8,12-13,25H,7,9H2,1H3,(H,23,26)(H,22,24,27)
  • InChiKey: BZYZDQJLCCLWKI-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 LCK proto-oncogene, Src family tyrosine kinase Starlite/ChEMBL 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi mitochondrial structure specific endonuclease I (SSE-1), putative 0.0041 0.0571 0.1583
Loa Loa (eye worm) hypothetical protein 0.0009 0.0051 0.2857
Mycobacterium leprae PROBABLE DNA POLYMERASE I POLA 0.0058 0.0842 0.5
Onchocerca volvulus Twinkle protein, mitochondrial homolog 0.0012 0.0106 0.0106
Echinococcus multilocularis growth factor receptor bound protein 2 0.0009 0.0051 0.4758
Schistosoma mansoni DNA polymerase I 0.0017 0.0177 1
Schistosoma mansoni hypothetical protein 0.0012 0.0106 0.6005
Echinococcus granulosus c src tyrosine kinase 0.001 0.0071 0.6681
Schistosoma mansoni proto-oncogene tyrosine-protein kinase abl1 0.0009 0.0051 0.2857
Schistosoma mansoni proto-oncogene tyrosine-protein kinase src 0.001 0.0071 0.4012
Loa Loa (eye worm) SRC-1 0.001 0.0071 0.4012
Mycobacterium ulcerans DNA polymerase I 0.0058 0.0842 1
Echinococcus multilocularis tyrosine protein kinase Fyn 0.001 0.0071 0.6681
Echinococcus multilocularis tyrosine protein kinase Fyn 0.001 0.0071 0.6681
Loa Loa (eye worm) sex muscle abnormal protein 5 0.0009 0.0051 0.2857
Schistosoma mansoni adapter molecule crk 0.0009 0.0051 0.2857
Brugia malayi Variant SH3 domain containing protein 0.0009 0.0051 0.007
Echinococcus multilocularis NCK adaptor protein 0.0009 0.0051 0.4758
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.001 0.0071 0.6681
Brugia malayi DNA polymerase I family protein 0.0017 0.0177 0.0245
Plasmodium falciparum 5'-3' exonuclease, N-terminal resolvase-like domain, putative 0.0041 0.0571 0.1583
Schistosoma mansoni tyrosine kinase 0.001 0.0071 0.4012
Schistosoma mansoni tyrosine kinase 0.001 0.0071 0.4012
Plasmodium vivax 5'-3' exonuclease, N-terminal resolvase-like domain, putative 0.0041 0.0571 0.1583
Echinococcus multilocularis tyrosine protein kinase Src42A 0.001 0.0071 0.6681
Trichomonas vaginalis DNA polymerase I, putative 0.0017 0.0177 0.5
Treponema pallidum DNA polymerase I (polA) 0.0058 0.0842 0.5
Brugia malayi Variant SH3 domain containing protein 0.0009 0.0051 0.007
Echinococcus granulosus tyrosine protein kinase Lyn 0.001 0.0071 0.6681
Echinococcus granulosus tyrosine protein kinase Src42A 0.001 0.0071 0.6681
Echinococcus granulosus tyrosine protein kinase Src64B 0.001 0.0071 0.6681
Echinococcus multilocularis tyrosine protein kinase Fyn 0.001 0.0071 0.6681
Echinococcus granulosus NCK adaptor protein 0.0009 0.0051 0.4758
Brugia malayi Sex muscle abnormal protein 5 0.0009 0.0051 0.007
Echinococcus multilocularis twinkle protein, mitochondrial 0.0012 0.0106 1
Trypanosoma brucei telomerase reverse transcriptase 0.0172 0.2663 1
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.001 0.0071 0.6681
Schistosoma mansoni hypothetical protein 0.0012 0.0106 0.6005
Mycobacterium tuberculosis Probable DNA polymerase I PolA 0.0058 0.0842 1
Schistosoma mansoni tyrosine kinase 0.001 0.0071 0.4012
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.001 0.0071 0.6681
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.0172 0.2663 1
Toxoplasma gondii RNA-directed DNA polymerase 0.0172 0.2663 1
Entamoeba histolytica DNA-directed DNA polymerase, putative 0.0017 0.0177 1
Schistosoma mansoni growth factor receptor-bound protein 0.0009 0.0051 0.2857
Brugia malayi Telomerase reverse transcriptase 0.0457 0.7243 1
Brugia malayi Tyrosine-protein kinase abl-1 0.001 0.0071 0.0098
Toxoplasma gondii 5'-3' exonuclease, N-terminal resolvase family domain-containing protein 0.002 0.0232 0.022
Echinococcus multilocularis tyrosine protein kinase Abl 0.001 0.0071 0.6681
Echinococcus granulosus tyrosine protein kinase Btk29A 0.001 0.0071 0.6681
Wolbachia endosymbiont of Brugia malayi DNA polymerase I 0.0058 0.0842 0.5
Trypanosoma cruzi mitochondrial structure specific endonuclease I (SSE-1), putative 0.0041 0.0571 0.1583
Chlamydia trachomatis DNA polymerase I 0.0058 0.0842 0.5
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.001 0.0071 0.6681
Loa Loa (eye worm) hypothetical protein 0.0017 0.0177 1
Echinococcus multilocularis tyrosine protein kinase Fgr 0.001 0.0071 0.6681
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.001 0.0071 0.6681
Plasmodium falciparum telomerase reverse transcriptase 0.0172 0.2663 1
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.0172 0.2663 1
Plasmodium vivax telomerase reverse transcriptase, putative 0.0172 0.2663 1
Giardia lamblia Telomerase catalytic subunit 0.0172 0.2663 0.5
Schistosoma mansoni tyrosine kinase 0.001 0.0071 0.4012
Leishmania major mitochondrial structure specific endonuclease I (SSE-1), putative 0.0041 0.0571 0.1583
Loa Loa (eye worm) variant SH3 domain-containing protein 0.0009 0.0051 0.2857
Echinococcus granulosus tyrosine protein kinase Fyn 0.001 0.0071 0.6681
Echinococcus multilocularis c src tyrosine kinase 0.001 0.0071 0.6681
Echinococcus granulosus tyrosine protein kinase Fyn 0.001 0.0071 0.6681
Trypanosoma brucei mitochondrial structure specific endonuclease I (SSE-1), putative 0.0041 0.0571 0.1583
Echinococcus multilocularis tyrosine protein kinase Src64B 0.001 0.0071 0.6681
Schistosoma mansoni growth factor receptor-bound protein 0.0009 0.0051 0.2857
Echinococcus granulosus growth factor receptor bound protein 2 0.0009 0.0051 0.4758
Schistosoma mansoni nck2/grb4 0.0009 0.0051 0.2857
Echinococcus multilocularis tyrosine protein kinase Btk29A 0.001 0.0071 0.6681
Leishmania major telomerase reverse transcriptase, putative 0.0172 0.2663 1
Brugia malayi SRC-1 0.001 0.0071 0.0098
Loa Loa (eye worm) twinkle helicase 0.0012 0.0106 0.6005
Echinococcus granulosus tyrosine protein kinase Fyn 0.001 0.0071 0.6681
Echinococcus granulosus twinkle protein mitochondrial 0.0012 0.0106 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.003 uM Inhibition of human Lck protein tyrosine kinase ChEMBL. 12798323
IC50 (binding) = 0.003 uM Inhibition of human Lck protein tyrosine kinase ChEMBL. 12798323
IC50 (functional) = 1.45 uM Inhibition of anti-CD3, anti-CD28 induced PBL T-cell proliferation ChEMBL. 12798323
Selectivity ratio (binding) 0 Selectivity for IC50(Hck) versus IC50(Lck) - Not tested ChEMBL. 12798323
Selectivity ratio (binding) 0 Selectivity for IC50(Blk) versus IC50(Lck) - Not tested ChEMBL. 12798323
Selectivity ratio (binding) = 5 Selectivity for IC50(Fyn) versus IC50(Lck) ChEMBL. 12798323
Selectivity ratio (binding) = 7 Selectivity for IC50(Fgr) versus IC50(Lck) ChEMBL. 12798323
Selectivity ratio (binding) = 12 Selectivity ratio of the compound IC50(Src) / IC50(Lck) was determined ChEMBL. 12798323
Selectivity ratio (binding) = 22 Selectivity for IC50(Lyn) versus IC50(Lck) ChEMBL. 12798323

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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