Detailed information for compound 2108221

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 370.406 | Formula: C18H22N6O3
  • H donors: 3 H acceptors: 4 LogP: 0.47 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)c1cccc(c1)NC(=O)C1(N)CCN(CC1)c1ccnc(n1)N
  • InChi: 1S/C18H22N6O3/c1-27-15(25)12-3-2-4-13(11-12)22-16(26)18(20)6-9-24(10-7-18)14-5-8-21-17(19)23-14/h2-5,8,11H,6-7,9-10,20H2,1H3,(H,22,26)(H2,19,21,23)
  • InChiKey: IDQFWWKUZNCJCP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens Rho-associated, coiled-coil containing protein kinase 2 Starlite/ChEMBL References
Homo sapiens LIM domain kinase 2 Starlite/ChEMBL References
Homo sapiens protein kinase, cAMP-dependent, catalytic, beta References
Homo sapiens protein kinase, cAMP-dependent, catalytic, alpha References
Homo sapiens LIM domain kinase 1 Starlite/ChEMBL References
Homo sapiens protein kinase, cAMP-dependent, catalytic, gamma Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Toxoplasma gondii AGC kinase Get druggable targets OG5_126748 All targets in OG5_126748
Toxoplasma gondii AGC kinase Get druggable targets OG5_126748 All targets in OG5_126748
Loa Loa (eye worm) AGC/DMPK/ROCK protein kinase Get druggable targets OG5_131020 All targets in OG5_131020
Leishmania braziliensis protein kinase A catalytic subunit Get druggable targets OG5_126748 All targets in OG5_126748
Leishmania braziliensis protein kinase A catalytic subunit isoform 1 Get druggable targets OG5_126748 All targets in OG5_126748
Leishmania mexicana protein kinase A catalytic subunit isoform 2 Get druggable targets OG5_126748 All targets in OG5_126748
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_126748 All targets in OG5_126748
Plasmodium vivax cAMP-dependent protein kinase catalytic subunit, putative Get druggable targets OG5_126748 All targets in OG5_126748
Schistosoma japonicum ko:K04345 protein kinase A, putative Get druggable targets OG5_126748 All targets in OG5_126748
Schistosoma mansoni protein kinase Get druggable targets OG5_131191 All targets in OG5_131191
Echinococcus granulosus rho-associated protein kinase 1 Get druggable targets OG5_131020 All targets in OG5_131020
Echinococcus multilocularis cAMP dependent protein kinase catalytic subunit Get druggable targets OG5_126748 All targets in OG5_126748
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_126748 All targets in OG5_126748
Brugia malayi cAMP-dependent protein kinase catalytic subunit, putative Get druggable targets OG5_126748 All targets in OG5_126748
Leishmania major protein kinase A catalytic subunit isoform 2 Get druggable targets OG5_126748 All targets in OG5_126748
Leishmania infantum protein kinase A catalytic subunit isoform 1 Get druggable targets OG5_126748 All targets in OG5_126748
Trypanosoma congolense cAMP-dependent protein kinase catalytic subunit 1 Get druggable targets OG5_126748 All targets in OG5_126748
Echinococcus multilocularis rho associated protein kinase Get druggable targets OG5_131020 All targets in OG5_131020
Candida albicans cAMP-dependent protein kinase Get druggable targets OG5_126748 All targets in OG5_126748
Trypanosoma congolense protein kinase A catalytic subunit 3 Get druggable targets OG5_126748 All targets in OG5_126748
Theileria parva cAMP-dependent protein kinase, putative Get druggable targets OG5_126748 All targets in OG5_126748
Loa Loa (eye worm) AGC/PKA protein kinase Get druggable targets OG5_126748 All targets in OG5_126748
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126748 All targets in OG5_126748
Schistosoma mansoni protein kinase Get druggable targets OG5_131191 All targets in OG5_131191
Echinococcus multilocularis cAMP dependent protein kinase catalytic subunit Get druggable targets OG5_126748 All targets in OG5_126748
Leishmania infantum protein kinase A catalytic subunit isoform 2 Get druggable targets OG5_126748 All targets in OG5_126748
Onchocerca volvulus Get druggable targets OG5_131020 All targets in OG5_131020
Leishmania infantum protein kinase A catalytic subunit Get druggable targets OG5_126748 All targets in OG5_126748
Schistosoma japonicum Protein kinase DC2, putative Get druggable targets OG5_126748 All targets in OG5_126748
Schistosoma japonicum ko:K04345 protein kinase A, putative Get druggable targets OG5_126748 All targets in OG5_126748
Cryptosporidium parvum protein kinase, cAMP-dependent, catalytic chain Get druggable targets OG5_126748 All targets in OG5_126748
Echinococcus multilocularis cAMP dependent protein kinase catalytic subunit Get druggable targets OG5_126748 All targets in OG5_126748
Echinococcus granulosus enhancer of mRNA decapping protein 4 Get druggable targets OG5_126748 All targets in OG5_126748
Trypanosoma brucei gambiense protein kinase A catalytic subunit isoform 1,protein kinase A catalytic subunit Get druggable targets OG5_126748 All targets in OG5_126748
Leishmania major protein kinase A catalytic subunit isoform 1 Get druggable targets OG5_126748 All targets in OG5_126748
Onchocerca volvulus Get druggable targets OG5_131020 All targets in OG5_131020
Schistosoma japonicum IPR000719,Protein kinase;IPR011009,Protein kinase-like,domain-containing Get druggable targets OG5_126748 All targets in OG5_126748
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_126748 All targets in OG5_126748
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_131020 All targets in OG5_131020
Leishmania major protein kinase A catalytic subunit Get druggable targets OG5_126748 All targets in OG5_126748
Neospora caninum AGC kinase, putative Get druggable targets OG5_126748 All targets in OG5_126748
Trypanosoma cruzi cAMP-dependent protein kinase catalytic subunit 1 Get druggable targets OG5_126748 All targets in OG5_126748
Candida albicans protein kinase A Get druggable targets OG5_126748 All targets in OG5_126748
Trypanosoma cruzi cAMP-dependent protein kinase catalytic subunit 3 Get druggable targets OG5_126748 All targets in OG5_126748
Entamoeba histolytica PH domain containing protein kinase, putative Get druggable targets OG5_126748 All targets in OG5_126748
Trypanosoma cruzi cAMP-dependent protein kinase catalytic subunit 2 Get druggable targets OG5_126748 All targets in OG5_126748
Schistosoma japonicum Rho-associated protein kinase 1, putative Get druggable targets OG5_131020 All targets in OG5_131020
Echinococcus granulosus cAMP dependent protein kinase catalytic subunit Get druggable targets OG5_126748 All targets in OG5_126748
Schistosoma japonicum cAMP-dependent protein kinase catalytic subunit, putative Get druggable targets OG5_126748 All targets in OG5_126748
Plasmodium knowlesi cAMP-dependent protein kinase catalytic subunit, putative Get druggable targets OG5_126748 All targets in OG5_126748
Trypanosoma brucei gambiense protein kinase A catalytic subunit isoform 2,protein kinase A catalytic subunit Get druggable targets OG5_126748 All targets in OG5_126748
Toxoplasma gondii protein kinase, cAMP-dependent, catalytic chain Get druggable targets OG5_126748 All targets in OG5_126748
Babesia bovis protein kinase domain containing protein Get druggable targets OG5_126748 All targets in OG5_126748
Trypanosoma brucei protein kinase A catalytic subunit, putative Get druggable targets OG5_126748 All targets in OG5_126748
Trypanosoma brucei gambiense protein kinase A catalytic subunit Get druggable targets OG5_126748 All targets in OG5_126748
Echinococcus granulosus dual specificity testis-specific protein kinase Get druggable targets OG5_131191 All targets in OG5_131191
Schistosoma japonicum cAMP-dependent protein kinase catalytic subunit alpha, putative Get druggable targets OG5_126748 All targets in OG5_126748
Echinococcus granulosus cAMP dependent protein kinase catalytic subunit Get druggable targets OG5_126748 All targets in OG5_126748
Leishmania mexicana protein kinase A catalytic subunit isoform 1 Get druggable targets OG5_126748 All targets in OG5_126748
Plasmodium yoelii Protein kinase domain, putative Get druggable targets OG5_126748 All targets in OG5_126748
Plasmodium falciparum cAMP-dependent protein kinase catalytic subunit Get druggable targets OG5_126748 All targets in OG5_126748
Entamoeba histolytica PH domain containing protein kinase, putative Get druggable targets OG5_126748 All targets in OG5_126748
Trypanosoma cruzi cAMP-dependent protein kinase catalytic subunit 3 Get druggable targets OG5_126748 All targets in OG5_126748
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_131020 All targets in OG5_131020
Candida albicans protein kinase A Get druggable targets OG5_126748 All targets in OG5_126748
Trypanosoma brucei cAMP-dependent protein kinase catalytic subunit 1 Get druggable targets OG5_126748 All targets in OG5_126748
Leishmania mexicana protein kinase A catalytic subunit Get druggable targets OG5_126748 All targets in OG5_126748
Candida albicans cAMP-dependent protein kinase Get druggable targets OG5_126748 All targets in OG5_126748
Trypanosoma brucei cAMP-dependent protein kinase catalytic subunit 2 Get druggable targets OG5_126748 All targets in OG5_126748
Neospora caninum AGC kinase, putative Get druggable targets OG5_126748 All targets in OG5_126748
Cryptosporidium hominis protein kinase (EC 2.7.1.37), cAMP-dependent, catalytic chain Get druggable targets OG5_126748 All targets in OG5_126748
Leishmania donovani protein kinase A catalytic subunit 3 Get druggable targets OG5_126748 All targets in OG5_126748
Loa Loa (eye worm) AGC/PKA protein kinase Get druggable targets OG5_126748 All targets in OG5_126748
Trypanosoma congolense cAMP-dependent protein kinase catalytic subunit 1 Get druggable targets OG5_126748 All targets in OG5_126748
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_126748 All targets in OG5_126748
Schistosoma japonicum ko:K05743 LIM domain kinase 1, putative Get druggable targets OG5_131191 All targets in OG5_131191
Schistosoma japonicum IPR002219,Protein kinase C, phorbol ester/diacylglycerol binding,domain-containing Get druggable targets OG5_131020 All targets in OG5_131020
Schistosoma japonicum cAMP-dependent protein kinase catalytic subunit alpha, putative Get druggable targets OG5_126748 All targets in OG5_126748
Echinococcus multilocularis cAMP dependent protein kinase catalytic subunit Get druggable targets OG5_126748 All targets in OG5_126748
Echinococcus multilocularis dual specificity testis specific protein kinase Get druggable targets OG5_131191 All targets in OG5_131191
Theileria parva cAMP-dependent protein kinase catalytic subunit, putative Get druggable targets OG5_126748 All targets in OG5_126748
Plasmodium berghei cAMP-dependent protein kinase catalytic subunit Get druggable targets OG5_126748 All targets in OG5_126748
Echinococcus multilocularis enhancer of mRNA decapping protein 4 Get druggable targets OG5_126748 All targets in OG5_126748
Echinococcus granulosus cAMP dependent protein kinase catalytic subunit Get druggable targets OG5_126748 All targets in OG5_126748
Giardia lamblia Kinase, AGC PKA Get druggable targets OG5_126748 All targets in OG5_126748
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei protein lipid droplet kinase (LDK) protein kinase, cAMP-dependent, catalytic, beta 358 aa 320 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis cAMP dependent protein kinase catalytic subunit 0.0146 0.2611 0.4236
Schistosoma mansoni serine/threonine protein kinase 0.0146 0.2611 0.4236
Schistosoma mansoni protein kinase 0.034 0.6165 1
Echinococcus multilocularis microtubule associated serine:threonine protein 0.0007 0.0038 0.0062
Leishmania major protein kinase A catalytic subunit isoform 1 0.0146 0.2611 0.5
Trichomonas vaginalis AGC family protein kinase 0.0146 0.2611 0.5
Plasmodium vivax cAMP-dependent protein kinase catalytic subunit, putative 0.0146 0.2611 0.5
Brugia malayi cAMP-dependent protein kinase catalytic subunit, putative 0.0146 0.2611 0.2181
Trypanosoma brucei protein kinase A catalytic subunit, putative 0.0146 0.2611 0.5
Trypanosoma brucei cAMP-dependent protein kinase catalytic subunit 2 0.0146 0.2611 0.5
Loa Loa (eye worm) AGC/PKA protein kinase 0.0146 0.2611 0.2583
Loa Loa (eye worm) hypothetical protein 0.0034 0.0551 0.0514
Schistosoma mansoni serine/threonine protein kinase 0.0146 0.2611 0.4236
Echinococcus granulosus cAMP dependent protein kinase catalytic subunit 0.0146 0.2611 0.4236
Echinococcus granulosus rho-associated protein kinase 1 0.0178 0.3186 0.5167
Loa Loa (eye worm) hypothetical protein 0.0146 0.2611 0.2583
Echinococcus granulosus dual specificity testis-specific protein kinase 0.034 0.6165 1
Schistosoma mansoni serine/threonine protein kinase 0.0178 0.3186 0.5167
Echinococcus multilocularis PKC activated phosphatase 1 inhibitor 0.0034 0.0551 0.0893
Echinococcus granulosus PKC activated phosphatase 1 inhibitor 0.0034 0.0551 0.0893
Leishmania major protein kinase A catalytic subunit 0.0146 0.2611 0.5
Echinococcus multilocularis dual specificity testis specific protein kinase 0.034 0.6165 1
Plasmodium falciparum cAMP-dependent protein kinase catalytic subunit 0.0146 0.2611 0.5
Schistosoma mansoni protein kinase 0.034 0.6165 1
Loa Loa (eye worm) AGC/DMPK/ROCK protein kinase 0.0548 1 1
Trypanosoma cruzi cAMP-dependent protein kinase catalytic subunit 3 0.0146 0.2611 0.5
Onchocerca volvulus 0.0034 0.0551 0.1628
Echinococcus multilocularis cAMP dependent protein kinase catalytic subunit 0.0146 0.2611 0.4236
Onchocerca volvulus 0.0175 0.3144 0.9868
Trypanosoma brucei cAMP-dependent protein kinase catalytic subunit 1 0.0146 0.2611 0.5
Echinococcus granulosus peripheral plasma membrane protein CASK 0.0007 0.0038 0.0062
Toxoplasma gondii protein kinase, cAMP-dependent, catalytic chain 0.0146 0.2611 0.5
Giardia lamblia Kinase, AGC PKA 0.0146 0.2611 0.5
Trypanosoma cruzi cAMP-dependent protein kinase catalytic subunit 2 0.0146 0.2611 0.5
Toxoplasma gondii AGC kinase 0.0146 0.2611 0.5
Trypanosoma cruzi cAMP-dependent protein kinase catalytic subunit 3 0.0146 0.2611 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0146 0.2611 0.4236
Onchocerca volvulus 0.0178 0.3186 1
Toxoplasma gondii AGC kinase 0.0146 0.2611 0.5
Schistosoma mansoni protein phosphatase 1 inhibitor potentiated by protein kinase C 0.0034 0.0551 0.0893
Echinococcus multilocularis enhancer of mRNA decapping protein 4 0.0144 0.257 0.4168
Echinococcus multilocularis cAMP dependent protein kinase catalytic subunit 0.0146 0.2611 0.4236
Echinococcus multilocularis cAMP dependent protein kinase catalytic subunit 0.0146 0.2611 0.4236
Leishmania major protein kinase A catalytic subunit isoform 2 0.0146 0.2611 0.5
Loa Loa (eye worm) AGC/PKA protein kinase 0.0146 0.2611 0.2583
Echinococcus granulosus cAMP dependent protein kinase catalytic subunit 0.0146 0.2611 0.4236
Echinococcus multilocularis peripheral plasma membrane protein CASK 0.0007 0.0038 0.0062
Trypanosoma cruzi cAMP-dependent protein kinase catalytic subunit 1 0.0146 0.2611 0.5
Echinococcus granulosus enhancer of mRNA decapping protein 4 0.0144 0.257 0.4168
Schistosoma mansoni MAGUK homolog 0.0007 0.0038 0.0062
Entamoeba histolytica PH domain containing protein kinase, putative 0.0146 0.2611 0.5
Echinococcus granulosus cAMP dependent protein kinase catalytic subunit 0.0146 0.2611 0.4236
Echinococcus multilocularis rho associated protein kinase 0.0178 0.3186 0.5167
Echinococcus granulosus Microtubule-associated serine/threonine-protein kinase 0.0007 0.0038 0.0062
Entamoeba histolytica PH domain containing protein kinase, putative 0.0146 0.2611 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 416 nM Inhibition of ROCK2 (unknown origin) by radiometric assay ChEMBL. 26233434
IC50 (binding) > 1000 nM Inhibition of LIMK1 (unknown origin) by radiometric assay ChEMBL. 26233434
IC50 (binding) > 1000 nM Inhibition of PKA (unknown origin) by radiometric assay ChEMBL. 26233434
IC50 (binding) > 10000 nM Inhibition of LIMK2 (unknown origin) by radiometric assay ChEMBL. 26233434

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.