Detailed information for compound 110634

Basic information

Technical information
  • TDR Targets ID: 110634
  • Name: 2-(cyclopropylcarbamoylamino)-N-(2,6-dimethyl phenyl)-1,3-benzothiazole-6-carboxamide
  • MW: 380.463 | Formula: C20H20N4O2S
  • H donors: 3 H acceptors: 3 LogP: 3.84 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1nc2c(s1)cc(cc2)C(=O)Nc1c(C)cccc1C)NC1CC1
  • InChi: 1S/C20H20N4O2S/c1-11-4-3-5-12(2)17(11)23-18(25)13-6-9-15-16(10-13)27-20(22-15)24-19(26)21-14-7-8-14/h3-6,9-10,14H,7-8H2,1-2H3,(H,23,25)(H2,21,22,24,26)
  • InChiKey: YWUBCCKDVWOJRH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[[(cyclopropylamino)-oxomethyl]amino]-N-(2,6-dimethylphenyl)-1,3-benzothiazole-6-carboxamide

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
Schistosoma mansoni hypothetical protein 0.0023 0.016 0.016
Mycobacterium ulcerans dihydropteroate synthase 2 FolP2 0.0075 0.0778 0.0612
Echinococcus granulosus tyrosine protein kinase Src64B 0.001 0.0015 0.0015
Echinococcus multilocularis tyrosine protein kinase Fyn 0.001 0.0015 0.0015
Mycobacterium ulcerans dihydropteroate synthase 1 FolP1 0.0075 0.0778 0.0612
Schistosoma mansoni proto-oncogene tyrosine-protein kinase src 0.001 0.0015 0.0015
Mycobacterium tuberculosis Dihydropteroate synthase 1 FolP (DHPS 1) (dihydropteroate pyrophosphorylase 1) (dihydropteroate diphosphorylase 1) 0.0075 0.0778 0.0612
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0328 0.3758 0.9577
Schistosoma mansoni tyrosine kinase 0.001 0.0015 0.0015
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0858 1 1
Echinococcus granulosus tyrosine protein kinase Fyn 0.001 0.0015 0.0015
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0328 0.3758 1
Echinococcus multilocularis tyrosine protein kinase Fyn 0.001 0.0015 0.0015
Mycobacterium leprae Probable dihydropteroate synthase 1 FolP1 (DHPS 1) (dihydropteroate pyrophosphorylase 1) (dihydropteroate dipyrophosphorylase 1) 0.0075 0.0778 0.0612
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.001 0.0015 0.0015
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0858 1 1
Brugia malayi probable homocysteine S-methyltransferase 0.0023 0.016 0.016
Echinococcus multilocularis tyrosine protein kinase Btk29A 0.001 0.0015 0.0015
Echinococcus multilocularis tyrosine protein kinase Src64B 0.001 0.0015 0.0015
Schistosoma mansoni tyrosine kinase 0.001 0.0015 0.0015
Schistosoma mansoni dihydrofolate reductase 0.0858 1 1
Echinococcus granulosus tyrosine protein kinase Fyn 0.001 0.0015 0.0015
Brugia malayi Dihydrofolate reductase 0.0858 1 1
Mycobacterium ulcerans B12-dependent methionine synthase 0.0342 0.3917 0.3808
Plasmodium falciparum hydroxymethyldihydropterin pyrophosphokinase-dihydropteroate synthase 0.0075 0.0778 0.1719
Mycobacterium leprae Probable 5-methyltetrahydrofolate--homocystein methyltransferase MetH (Methionine synthase, vitamin-B12 dependent isozyme) (MS) 0.0342 0.3917 0.3808
Mycobacterium tuberculosis 5-methyltetrahydrofolate--homocystein methyltransferase MetH (methionine synthase, vitamin-B12 dependent isozyme) (ms) 0.0062 0.0625 0.0456
Plasmodium vivax hydroxymethylpterin pyrophosphokinase-dihydropteroate synthetase, putative 0.0075 0.0778 0.1719
Echinococcus multilocularis dihydrofolate reductase 0.0858 1 1
Mycobacterium tuberculosis Dihydropteroate synthase 2 FolP2 (DHPS 2) (dihydropteroate pyrophosphorylase 2) 0.0075 0.0778 0.0612
Schistosoma mansoni tyrosine kinase 0.001 0.0015 0.0015
Brugia malayi Tyrosine-protein kinase abl-1 0.001 0.0015 0.0015
Brugia malayi SRC-1 0.001 0.0015 0.0015
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.001 0.0015 0.0015
Chlamydia trachomatis dihydrofolate reductase 0.0858 1 1
Echinococcus granulosus c src tyrosine kinase 0.001 0.0015 0.0015
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0328 0.3758 1
Echinococcus multilocularis tyrosine protein kinase Fgr 0.001 0.0015 0.0015
Echinococcus multilocularis tyrosine protein kinase Abl 0.001 0.0015 0.0015
Loa Loa (eye worm) dihydrofolate reductase 0.0858 1 1
Mycobacterium leprae PROBABLE DIHYDROPTEROATE SYNTHASE 2 FOLP2 (DHPS 2) (Dihydropteroate pyrophosphorylase 2) 0.0075 0.0778 0.0612
Echinococcus multilocularis tyrosine protein kinase Src42A 0.001 0.0015 0.0015
Schistosoma mansoni tyrosine kinase 0.001 0.0015 0.0015
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0328 0.3758 1
Leishmania major methylmalonyl-coenzyme a mutase, putative 0.0024 0.0177 0.0046
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.001 0.0015 0.0015
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.001 0.0015 0.0015
Echinococcus granulosus tyrosine protein kinase Fyn 0.001 0.0015 0.0015
Toxoplasma gondii dihydropteroate synthase 0.0075 0.0778 0.1719
Echinococcus multilocularis tyrosine protein kinase Fyn 0.001 0.0015 0.0015
Loa Loa (eye worm) hypothetical protein 0.0023 0.016 0.016
Echinococcus granulosus tyrosine protein kinase Btk29A 0.001 0.0015 0.0015
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.001 0.0015 0.0015
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0858 1 1
Echinococcus multilocularis c src tyrosine kinase 0.001 0.0015 0.0015
Echinococcus granulosus dihydrofolate reductase 0.0858 1 1
Loa Loa (eye worm) SRC-1 0.001 0.0015 0.0015
Leishmania major methionine synthase, putative 0.0342 0.3917 1
Onchocerca volvulus 0.0023 0.016 0.5
Echinococcus granulosus tyrosine protein kinase Src42A 0.001 0.0015 0.0015
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0328 0.3758 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0328 0.3758 1
Echinococcus granulosus tyrosine protein kinase Lyn 0.001 0.0015 0.0015

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.09 uM In vitro inhibition of phosphorylation ofan exogenous substrate by human p56 Lck tyrosine kinase expressed as a Histagged protein in insect cells using a baculovirus expression system ChEMBL. 12798323
IC50 (binding) = 0.09 uM In vitro inhibition of phosphorylation ofan exogenous substrate by human p56 Lck tyrosine kinase expressed as a Histagged protein in insect cells using a baculovirus expression system 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.