Detailed information for compound 1994962

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 490.62 | Formula: C26H30N6O2S
  • H donors: 1 H acceptors: 4 LogP: 3.97 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1CCC(CC1)c1cccc(c1)Nc1nn2c(n1)c(ccc2)c1ccccc1N(S(=O)(=O)C)C
  • InChi: 1S/C26H30N6O2S/c1-30-16-13-19(14-17-30)20-8-6-9-21(18-20)27-26-28-25-23(11-7-15-32(25)29-26)22-10-4-5-12-24(22)31(2)35(3,33)34/h4-12,15,18-19H,13-14,16-17H2,1-3H3,(H,27,29)
  • InChiKey: CBQDGARLNBXVRC-UHFFFAOYSA-N  

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 protein tyrosine kinase 2 Starlite/ChEMBL No references
Homo sapiens Janus kinase 2 Starlite/ChEMBL No references
Homo sapiens Janus kinase 3 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_130513 All targets in OG5_130513
Loa Loa (eye worm) TK/FAK protein kinase Get druggable targets OG5_130513 All targets in OG5_130513
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_130513 All targets in OG5_130513
Echinococcus multilocularis protein tyrosine kinase Get druggable targets OG5_130513 All targets in OG5_130513
Schistosoma japonicum expressed protein Get druggable targets OG5_130513 All targets in OG5_130513
Schistosoma japonicum Protein tyrosine kinase 2 beta, putative Get druggable targets OG5_130513 All targets in OG5_130513
Echinococcus granulosus protein tyrosine kinase Get druggable targets OG5_130513 All targets in OG5_130513
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_130513 All targets in OG5_130513

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 cathepsin b 0.0231 0.2576 0.2555
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0077 0.0635 0.1364
Echinococcus multilocularis lysine specific demethylase 5A 0.0036 0.0106 0.0078
Loa Loa (eye worm) hypothetical protein 0.005 0.0294 0.0742
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0077 0.0635 0.1692
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0295 0.3384 1
Brugia malayi jmjC domain containing protein 0.0036 0.0106 0.0218
Brugia malayi cathepsin L-like precursor 0.0054 0.0338 0.0866
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0077 0.0635 0.8189
Echinococcus granulosus cathepsin L cysteine protease 0.0043 0.02 0.0487
Plasmodium vivax unspecified product 0.0043 0.02 0.3063
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0054 0.0338 0.0434
Schistosoma mansoni peptidase Clp (S14 family) 0.0079 0.0654 0.1769
Brugia malayi Cathepsin L-like precursor 0.0077 0.0635 0.1692
Onchocerca volvulus 0.0077 0.0635 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0077 0.0635 0.8189
Onchocerca volvulus 0.0077 0.0635 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0077 0.0635 0.1364
Entamoeba histolytica cysteine protease, putative 0.0077 0.0635 0.1364
Treponema pallidum fructose-bisphosphate aldolase 0.0295 0.3384 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0077 0.0635 0.8189
Echinococcus granulosus cysteine protease 0.0043 0.02 0.0487
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0077 0.0635 0.1364
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0043 0.02 0.0487
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0077 0.0635 0.1364
Brugia malayi Cathepsin L-like precursor 0.0054 0.0338 0.0866
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0295 0.3384 1
Echinococcus granulosus cathepsin l1 0.0054 0.0338 0.0877
Brugia malayi cathepsin B-like cysteine proteinase 0.0231 0.2576 0.7112
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0079 0.0654 0.895
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0077 0.0635 0.8189
Giardia lamblia Cathepsin B precursor 0.0085 0.0731 0.2093
Trypanosoma cruzi cysteine peptidase, putative 0.0077 0.0635 0.1828
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0079 0.0654 1
Loa Loa (eye worm) hypothetical protein 0.0054 0.0338 0.0866
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0295 0.3384 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0077 0.0635 0.1364
Brugia malayi Cathepsin L-like precursor 0.0077 0.0635 0.1692
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0231 0.2576 0.7204
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0077 0.0635 0.8189
Loa Loa (eye worm) ctsf protein 0.0077 0.0635 0.1692
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0077 0.0635 0.1364
Echinococcus multilocularis cysteine protease 0.0077 0.0635 0.0608
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0077 0.0635 0.1364
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0079 0.0654 1
Plasmodium falciparum cysteine proteinase falcipain 1 0.0043 0.02 0.3063
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0077 0.0635 0.1364
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0085 0.0731 0.2232
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0295 0.3384 1
Echinococcus granulosus cathepsin l cysteine peptidase 0.0077 0.0635 0.1714
Loa Loa (eye worm) hypothetical protein 0.0054 0.0338 0.0866
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0144 0.1478 1
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0096 0.0874 0.0849
Brugia malayi Papain family cysteine protease containing protein 0.0043 0.02 0.048
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0295 0.3384 1
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0079 0.0654 0.5
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0077 0.0635 0.8189
Brugia malayi Cathepsin L-like cysteine proteinase 0.0054 0.0338 0.0866
Echinococcus granulosus cathepsin l1 0.0077 0.0635 0.1714
Onchocerca volvulus 0.0077 0.0635 1
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0144 0.1478 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0231 0.2576 0.7204
Brugia malayi Cathepsin L-like precursor 0.0077 0.0635 0.1692
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0043 0.02 0.0487
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0295 0.3384 1
Onchocerca volvulus 0.0077 0.0635 1
Plasmodium falciparum phd finger protein, putative 0.0029 0.0028 0.0431
Plasmodium vivax vivapain-3 0.0043 0.02 0.3063
Brugia malayi Cathepsin L-like precursor 0.0054 0.0338 0.0866
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0079 0.0654 0.5
Schistosoma mansoni cathepsin F (C01 family) 0.0054 0.0338 0.0877
Echinococcus granulosus protein tyrosine kinase 0.0309 0.3565 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0077 0.0635 0.8189
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0295 0.3384 1
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0077 0.0635 0.0608
Echinococcus granulosus peptidase Clp S14 family 0.0052 0.031 0.0797
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0079 0.0654 0.895
Onchocerca volvulus Cathepsin L homolog 0.0077 0.0635 1
Trypanosoma brucei cysteine peptidase C (CPC) 0.0085 0.0731 1
Onchocerca volvulus 0.0077 0.0635 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0295 0.3384 1
Giardia lamblia Cathepsin B precursor 0.0085 0.0731 0.2093
Plasmodium vivax vivapain-2 0.0077 0.0635 0.9704
Echinococcus granulosus lysine specific demethylase 5A 0.0036 0.0106 0.0221
Trypanosoma cruzi cruzipain precursor, putative 0.0077 0.0635 0.1828
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0077 0.0635 0.1364
Schistosoma mansoni jumonji domain containing protein 0.0077 0.0624 0.1685
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0077 0.0635 0.1364
Loa Loa (eye worm) fibroinase 0.0077 0.0635 0.1692
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0295 0.3384 1
Onchocerca volvulus Cathepsin L homolog 0.0077 0.0635 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0077 0.0635 0.1364
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0079 0.0654 0.5
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0077 0.0635 0.1364
Loa Loa (eye worm) jmjC domain-containing protein 0.0061 0.0424 0.1105
Echinococcus multilocularis geminin 0.019 0.206 0.2037
Trypanosoma cruzi cysteine peptidase, putative 0.0077 0.0635 0.1828
Brugia malayi Cathepsin L-like precursor 0.0077 0.0635 0.1692
Echinococcus multilocularis cathepsin L cysteine protease 0.0077 0.0635 0.0608
Schistosoma mansoni hypothetical protein 0.019 0.206 0.5745
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0077 0.0635 0.1364
Echinococcus granulosus cathepsin b 0.0231 0.2576 0.7204
Trypanosoma cruzi cysteine peptidase, putative 0.0077 0.0635 0.1828
Echinococcus multilocularis cathepsin L cysteine protease 0.0077 0.0635 0.0608
Echinococcus granulosus jumonji domain containing protein 0.0041 0.0174 0.0412
Echinococcus granulosus geminin 0.019 0.206 0.5745
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0077 0.0635 0.1364
Giardia lamblia Cathepsin B precursor 0.0085 0.0731 0.2093
Toxoplasma gondii PHD-finger domain-containing protein 0.0029 0.0028 0.0386
Loa Loa (eye worm) cathepsin B 0.0085 0.0731 0.1961
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0079 0.0654 0.0627
Onchocerca volvulus 0.0054 0.0338 0.5117
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.0077 0.0635 0.1692
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0085 0.0731 0.1986
Echinococcus multilocularis cysteine protease 0.0077 0.0635 0.0608
Loa Loa (eye worm) hypothetical protein 0.0077 0.0635 0.1692
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0077 0.0635 0.1364
Onchocerca volvulus Cathepsin F homolog 0.0077 0.0635 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0077 0.0635 0.1364
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0077 0.0635 0.8189
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0077 0.0635 0.1364
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0054 0.0338 0.0434
Toxoplasma gondii PHD-finger domain-containing protein 0.0029 0.0028 0.0386
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0043 0.02 0.0487
Loa Loa (eye worm) hypothetical protein 0.0054 0.0338 0.0866
Brugia malayi Papain family cysteine protease containing protein 0.0077 0.0635 0.1692
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.0231 0.2576 0.7204
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0079 0.0654 0.1932
Echinococcus multilocularis jumonji domain containing protein 0.0041 0.0174 0.0146
Plasmodium falciparum cysteine proteinase falcipain 2a 0.0077 0.0635 0.9704
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0077 0.0635 0.8189
Plasmodium vivax vivapain-1 0.0043 0.02 0.3063
Toxoplasma gondii cathepsin B 0.0085 0.0731 1
Trypanosoma cruzi cysteine peptidase, putative 0.0077 0.0635 0.1828
Loa Loa (eye worm) hypothetical protein 0.0079 0.0654 0.1746
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0077 0.0635 0.1364
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0077 0.0635 0.1364
Schistosoma mansoni hypothetical protein 0.019 0.206 0.5745
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0077 0.0635 0.0608
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0079 0.0654 0.1769
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0077 0.0635 0.1364
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0295 0.3384 1
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0144 0.1478 1
Loa Loa (eye worm) hypothetical protein 0.0231 0.2576 0.7112
Loa Loa (eye worm) TK/FAK protein kinase 0.0313 0.3611 1
Plasmodium vivax hypothetical protein, conserved 0.0029 0.0028 0.0431
Brugia malayi Protein kinase domain containing protein 0.0313 0.3611 1
Schistosoma mansoni cathepsin F (C01 family) 0.0077 0.0635 0.1714
Onchocerca volvulus 0.0077 0.0635 1
Onchocerca volvulus 0.0077 0.0635 1
Brugia malayi Cathepsin L-like precursor 0.0077 0.0635 0.1692
Echinococcus granulosus cathepsin L 0.0043 0.02 0.0487
Brugia malayi Papain family cysteine protease containing protein 0.0043 0.02 0.048
Giardia lamblia Fructose-bisphosphate aldolase 0.0295 0.3384 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0077 0.0635 0.1364
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0231 0.2576 0.7204
Entamoeba histolytica cysteine proteinase, putative 0.0077 0.0635 0.1364
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0052 0.031 0.2099
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0077 0.0635 0.8189
Brugia malayi jmjC domain containing protein 0.0096 0.0874 0.2362
Echinococcus multilocularis cathepsin b 0.0231 0.2576 0.2555
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.0085 0.0731 0.1665
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0077 0.0635 0.1364
Plasmodium vivax vivapain-2 0.0077 0.0635 0.9704
Brugia malayi Cathepsin L-like precursor 0.0077 0.0635 0.1692
Loa Loa (eye worm) jmjC domain-containing protein 0.0036 0.0106 0.0218
Echinococcus granulosus cathepsin L cysteine proteinase 0.0077 0.0635 0.1714
Schistosoma mansoni tyrosine kinase 0.0309 0.3565 1
Plasmodium falciparum cysteine proteinase falcipain 2b 0.0077 0.0635 0.9704
Echinococcus multilocularis protein tyrosine kinase 0.0309 0.3565 0.3547
Toxoplasma gondii cathepsin CPL 0.0077 0.0635 0.8685
Echinococcus granulosus cathepsin b 0.0231 0.2576 0.7204
Schistosoma mansoni cathepsin F (C01 family) 0.0077 0.0635 0.1714
Loa Loa (eye worm) cysteine protease 0.0077 0.0635 0.1692
Entamoeba histolytica cysteine proteinase, putative 0.0077 0.0635 0.1364
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0054 0.0338 0.0582
Schistosoma mansoni jumonji/arid domain-containing protein 0.0036 0.0106 0.0221
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0079 0.0654 0.4425
Schistosoma mansoni jumonji/arid domain-containing protein 0.0036 0.0106 0.0221
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0077 0.0635 0.8189
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0077 0.0635 0.1364
Leishmania major cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like 0.0085 0.0731 1
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0096 0.0874 0.2392
Echinococcus multilocularis peptidase Clp (S14 family) 0.0052 0.031 0.0283
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0231 0.2576 1
Entamoeba histolytica cysteine proteinase, putative 0.0054 0.0338 0.0434
Echinococcus multilocularis cathepsin L 0.0043 0.02 0.0173
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0077 0.0635 0.1364
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0077 0.0635 0.1364
Plasmodium falciparum cysteine proteinase falcipain 3 0.0077 0.0635 0.9704
Brugia malayi Probable ClpP-like protease 0.0079 0.0654 0.1746

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 830.05 nM BindingDB_Patents: In Vitro Enzyme Assay. The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system. ChEMBL. No reference
IC50 (binding) = 1197.86 nM In Vitro Enzyme Assay BINDINGDB. No reference
IC50 (binding) = 2999 nM In Vitro Enzyme Assay BINDINGDB. 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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