Detailed information for compound 37349

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 650.016 | Formula: C28H33ClN5O9P
  • H donors: 5 H acceptors: 8 LogP: 0.53 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(=O)N[C@H](C(=O)N[C@H]1CCC(=O)N2N(C1=O)[C@@H](CCC2)C(=O)NCc1ccc(cc1)Cl)Cc1ccc(cc1)OP(=O)(O)O
  • InChi: 1S/C28H33ClN5O9P/c1-17(35)31-23(15-18-6-10-21(11-7-18)43-44(40,41)42)26(37)32-22-12-13-25(36)33-14-2-3-24(34(33)28(22)39)27(38)30-16-19-4-8-20(29)9-5-19/h4-11,22-24H,2-3,12-16H2,1H3,(H,30,38)(H,31,35)(H,32,37)(H2,40,41,42)/t22-,23-,24-/m0/s1
  • InChiKey: DVKKBIFVWBEZOS-HJOGWXRNSA-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
Echinococcus granulosus enteropeptidase 0.009 0.1271 0.1273
Echinococcus multilocularis transmembrane protease serine 3 0.009 0.1271 0.1273
Echinococcus granulosus tyrosine protein kinase Lyn 0.001 0.002 0.002
Echinococcus multilocularis subfamily S1A unassigned peptidase (S01 family) 0.009 0.1271 0.1273
Schistosoma mansoni tyrosine kinase 0.001 0.002 0.002
Loa Loa (eye worm) hypothetical protein 0.009 0.1271 0.1271
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.009 0.1271 0.1273
Schistosoma mansoni tyrosine kinase 0.001 0.002 0.002
Echinococcus multilocularis tissue type plasminogen activator 0.0646 0.998 1
Brugia malayi SRC-1 0.001 0.002 0.002
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.001 0.002 0.002
Echinococcus multilocularis enteropeptidase 0.009 0.1271 0.1273
Echinococcus multilocularis tyrosine protein kinase Fyn 0.001 0.002 0.002
Schistosoma mansoni cercarial elastase (S01 family) 0.009 0.1271 0.1273
Echinococcus multilocularis tyrosine protein kinase Fgr 0.001 0.002 0.002
Schistosoma mansoni cercarial elastase (S01 family) 0.009 0.1271 0.1273
Schistosoma mansoni cercarial elastase (S01 family) 0.009 0.1271 0.1273
Echinococcus granulosus subfamily S1A unassigned peptidase S01 family 0.009 0.1271 0.1273
Echinococcus multilocularis glycoprotein Antigen 5 0.009 0.1271 0.1273
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.009 0.1271 0.1273
Brugia malayi Kringle domain containing protein 0.0646 0.998 0.998
Echinococcus multilocularis tyrosine protein kinase Btk29A 0.001 0.002 0.002
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.001 0.002 0.002
Echinococcus granulosus tyrosine protein kinase Fyn 0.001 0.002 0.002
Loa Loa (eye worm) trypsin family protein 0.009 0.1271 0.1271
Mycobacterium ulcerans hypothetical protein 0.009 0.1271 0.5
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.009 0.1271 0.1273
Schistosoma mansoni cercarial elastase (S01 family) 0.009 0.1271 0.1273
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.009 0.1271 0.1273
Brugia malayi Trypsin family protein 0.009 0.1271 0.1271
Echinococcus multilocularis tyrosine protein kinase Fyn 0.001 0.002 0.002
Echinococcus granulosus tyrosine protein kinase Fyn 0.001 0.002 0.002
Loa Loa (eye worm) TK/ROR protein kinase 0.0647 1 1
Brugia malayi Trypsin family protein 0.009 0.1271 0.1271
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.009 0.1271 0.1273
Loa Loa (eye worm) hypothetical protein 0.0646 0.998 0.998
Echinococcus granulosus tyrosine protein kinase Src42A 0.001 0.002 0.002
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.009 0.1271 0.1273
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.009 0.1271 0.1273
Schistosoma mansoni cercarial elastase (S01 family) 0.009 0.1271 0.1273
Brugia malayi Tyrosine-protein kinase abl-1 0.001 0.002 0.002
Echinococcus multilocularis tyrosine protein kinase Fyn 0.001 0.002 0.002
Echinococcus multilocularis Peptidase S1 S6, chymotrypsin Hap 0.009 0.1271 0.1273
Brugia malayi Chymotrypsin-like protease CTRL-1 precursor 0.009 0.1271 0.1271
Loa Loa (eye worm) hypothetical protein 0.009 0.1271 0.1271
Onchocerca volvulus 0.0646 0.998 1
Brugia malayi Trypsin family protein 0.009 0.1271 0.1271
Echinococcus granulosus Peptidase S1 S6 chymotrypsin Hap 0.009 0.1271 0.1273
Schistosoma mansoni cercarial elastase (S01 family) 0.009 0.1271 0.1273
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.001 0.002 0.002
Brugia malayi hypothetical protein 0.009 0.1271 0.1271
Loa Loa (eye worm) hypothetical protein 0.009 0.1271 0.1271
Echinococcus granulosus tyrosine protein kinase Src64B 0.001 0.002 0.002
Brugia malayi Trypsin-like protease protein 5 0.009 0.1271 0.1271
Echinococcus granulosus tyrosine protein kinase Btk29A 0.001 0.002 0.002
Schistosoma mansoni cercarial elastase (S01 family) 0.009 0.1271 0.1273
Echinococcus multilocularis c src tyrosine kinase 0.001 0.002 0.002
Echinococcus multilocularis tyrosine protein kinase Abl 0.001 0.002 0.002
Echinococcus granulosus transmembrane protease serine 3 0.009 0.1271 0.1273
Echinococcus granulosus Mastin 0.009 0.1271 0.1273
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.001 0.002 0.002
Trypanosoma cruzi hypothetical protein, conserved 0.0646 0.998 0.5
Echinococcus multilocularis Mastin 0.009 0.1271 0.1273
Echinococcus multilocularis tyrosine protein kinase Src64B 0.001 0.002 0.002
Schistosoma mansoni hypothetical protein 0.009 0.1271 0.1273
Schistosoma mansoni tyrosine kinase 0.001 0.002 0.002
Plasmodium falciparum cysteine repeat modular protein 1 0.0646 0.998 0.5
Echinococcus granulosus tyrosine protein kinase Fyn 0.001 0.002 0.002
Schistosoma mansoni hypothetical protein 0.009 0.1271 0.1273
Schistosoma mansoni cercarial elastase (S01 family) 0.009 0.1271 0.1273
Echinococcus granulosus c src tyrosine kinase 0.001 0.002 0.002
Schistosoma mansoni cercarial elastase (S01 family) 0.009 0.1271 0.1273
Echinococcus granulosus tissue type plasminogen activator 0.0646 0.998 1
Loa Loa (eye worm) hypothetical protein 0.009 0.1271 0.1271
Echinococcus multilocularis tyrosine protein kinase Src42A 0.001 0.002 0.002
Loa Loa (eye worm) hypothetical protein 0.009 0.1271 0.1271
Loa Loa (eye worm) hypothetical protein 0.009 0.1271 0.1271
Loa Loa (eye worm) SRC-1 0.001 0.002 0.002
Schistosoma mansoni proto-oncogene tyrosine-protein kinase src 0.001 0.002 0.002
Schistosoma mansoni cercarial elastase (S01 family) 0.009 0.1271 0.1273
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.001 0.002 0.002
Schistosoma mansoni hypothetical protein 0.0646 0.998 1
Schistosoma mansoni tyrosine kinase 0.001 0.002 0.002
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.009 0.1271 0.1273
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0646 0.998 0.5
Leishmania major hypothetical protein, conserved 0.0646 0.998 0.5
Loa Loa (eye worm) hypothetical protein 0.009 0.1271 0.1271
Schistosoma mansoni cercarial elastase (S01 family) 0.009 0.1271 0.1273
Brugia malayi Trypsin family protein 0.009 0.1271 0.1271
Toxoplasma gondii kringle domain-containing protein 0.0646 0.998 0.5
Echinococcus granulosus glycoprotein Antigen 5 0.009 0.1271 0.1273

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.4 uM Inhibitory activity towards p56 Lck tyrosine kinase SH2 domain using scintillation proximity assay (SPA) ChEMBL. 11992778
IC50 (binding) = 0.4 uM Inhibitory activity towards p56 Lck tyrosine kinase SH2 domain using scintillation proximity assay (SPA) ChEMBL. 11992778

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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