Detailed information for compound 405422

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1047.2 | Formula: C42H70N20O10S
  • H donors: 16 H acceptors: 11 LogP: -5.25 Rotable bonds: 38
    Rule of 5 violations (Lipinski): 4
  • SMILES: NC(=NCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCN=C(N)N)CCCN=C(N)N)CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NS(=O)(=O)c1cccc2c1ccnc2)C)C)C)N
  • InChi: 1S/C42H70N20O10S/c1-22(57-34(65)24(3)62-73(71,72)31-14-4-9-25-21-51-20-15-26(25)31)32(63)56-23(2)33(64)58-27(10-5-16-52-39(43)44)35(66)59-28(11-6-17-53-40(45)46)36(67)60-29(12-7-18-54-41(47)48)37(68)61-30(38(69)70)13-8-19-55-42(49)50/h4,9,14-15,20-24,27-30,62H,5-8,10-13,16-19H2,1-3H3,(H,56,63)(H,57,65)(H,58,64)(H,59,66)(H,60,67)(H,61,68)(H,69,70)(H4,43,44,52)(H4,45,46,53)(H4,47,48,54)(H4,49,50,55)/t22-,23-,24-,27-,28-,29-,30-/m0/s1
  • InChiKey: IEHYLJPTZQIXGJ-DPLGUDNSSA-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 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
Trypanosoma congolense cAMP-dependent protein kinase catalytic subunit 1 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
Echinococcus multilocularis cAMP dependent protein kinase catalytic subunit 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
Leishmania mexicana protein kinase A catalytic subunit isoform 1 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
Leishmania infantum protein kinase A catalytic subunit isoform 2 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
Echinococcus granulosus enhancer of mRNA decapping protein 4 Get druggable targets OG5_126748 All targets in OG5_126748
Leishmania major protein kinase A catalytic subunit 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 braziliensis protein kinase A catalytic subunit 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
Trichomonas vaginalis AGC family protein kinase 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
Theileria parva cAMP-dependent protein kinase catalytic subunit, putative 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 cAMP-dependent protein kinase catalytic subunit alpha, putative 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
Plasmodium vivax cAMP-dependent protein kinase catalytic subunit, putative 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
Echinococcus multilocularis enhancer of mRNA decapping protein 4 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
Toxoplasma gondii AGC kinase 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
Trypanosoma brucei protein kinase A 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 granulosus cAMP dependent protein kinase catalytic subunit 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 2 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
Echinococcus granulosus cAMP dependent protein kinase catalytic subunit 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
Loa Loa (eye worm) AGC/PKA protein kinase 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
Candida albicans cAMP-dependent protein kinase 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
Leishmania infantum protein kinase A catalytic subunit isoform 1 Get druggable targets OG5_126748 All targets in OG5_126748
Leishmania infantum protein kinase A catalytic subunit 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
Trypanosoma brucei 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
Leishmania major protein kinase A catalytic subunit isoform 1 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
Leishmania mexicana protein kinase A catalytic subunit isoform 2 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
Schistosoma mansoni serine/threonine 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
Trypanosoma brucei gambiense protein kinase A catalytic subunit Get druggable targets OG5_126748 All targets in OG5_126748
Schistosoma japonicum IPR000719,Protein kinase;IPR011009,Protein kinase-like,domain-containing 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
Trypanosoma cruzi cAMP-dependent protein kinase catalytic subunit 1 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
Trypanosoma congolense protein kinase A catalytic subunit 3 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
Loa Loa (eye worm) hypothetical protein 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
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
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
Loa Loa (eye worm) AGC/PKA protein kinase 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
Toxoplasma gondii AGC kinase 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
Entamoeba histolytica PH domain containing protein kinase, putative 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
Plasmodium falciparum cAMP-dependent protein kinase catalytic subunit 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
Giardia lamblia Kinase, AGC PKA 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
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 brucei peptidyl-prolyl cis-trans isomerase, putative 0.0083 0.0618 0.0618
Leishmania major FKBP-type peptidyl-prolyl cis-trans isomerase, putative 0.0083 0.0618 0.0618
Echinococcus granulosus FK506 binding protein 8 38 kDa 0.0083 0.0618 0.0618
Plasmodium vivax 70 kDa peptidylprolyl isomerase, putative 0.0602 1 1
Leishmania major fk506-binding protein 1-like protein 0.0602 1 1
Echinococcus multilocularis FK506 binding protein 8, 38 kDa 0.0083 0.0618 0.0618
Schistosoma mansoni immunophilin FK506 binding protein FKBP12 0.0602 1 1
Trichomonas vaginalis fk506 binding protein, putative 0.0083 0.0618 0.0618
Loa Loa (eye worm) FKBP5 protein 0.0602 1 1
Loa Loa (eye worm) hypothetical protein 0.0519 0.8503 0.8503
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.0083 0.0618 1
Mycobacterium tuberculosis Probable trigger factor (TF) protein Tig 0.0083 0.0618 0.5
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-33, BmFKBP-33 0.0083 0.0618 0.0618
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type , putative 0.0083 0.0618 0.0618
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 0.0083 0.0618 0.0618
Trypanosoma brucei macrophage infectivity potentiator, precursor, putative 0.0083 0.0618 0.0618
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0602 1 1
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type , putative 0.0602 1 1
Mycobacterium ulcerans FK-506 binding protein, peptidyl-prolyl cis-trans isomerase 0.0602 1 1
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 0.0083 0.0618 0.0618
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-30 0.0083 0.0618 0.0618
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0083 0.0618 0.0618
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 0.0083 0.0618 0.0618
Trichomonas vaginalis conserved hypothetical protein 0.0083 0.0618 0.0618
Schistosoma mansoni fk506 binding protein 0.0083 0.0618 0.0618
Loa Loa (eye worm) hypothetical protein 0.0083 0.0618 0.0618
Leishmania major peptidyl-prolyl cis-trans isomerase, macrophage infectivity potentiator precursor, putative 0.0083 0.0618 0.0618
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0519 0.8503 0.8503
Onchocerca volvulus 0.0083 0.0618 0.5
Plasmodium vivax peptidyl-prolyl cis-trans isomerase, putative 0.0083 0.0618 0.0618
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP1A 0.0602 1 1
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 0.0602 1 1
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0519 0.8503 0.8503
Schistosoma mansoni hypothetical protein 0.0083 0.0618 0.0618
Echinococcus multilocularis 0.0083 0.0618 0.0618
Trypanosoma brucei FKBP-type peptidylprolyl cis-trans isomerase, putative 0.0083 0.0618 0.0618
Treponema pallidum peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB) 0.0602 1 1
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0602 1 1
Trypanosoma cruzi FKBP-type peptidylprolyl cis-trans isomerase, putative 0.0083 0.0618 0.0618
Schistosoma mansoni immunophilin 0.0602 1 1
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0602 1 1
Trichomonas vaginalis fk506-binding protein, putative 0.0083 0.0618 0.0618
Echinococcus granulosus FK506 binding protein 2 0.0083 0.0618 0.0618
Trichomonas vaginalis conserved hypothetical protein 0.0083 0.0618 0.0618
Wolbachia endosymbiont of Brugia malayi FKBP-type peptidylprolyl isomerase 0.0083 0.0618 0.5
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.0602 1 1
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0602 1 1
Wolbachia endosymbiont of Brugia malayi FKBP-type peptidylprolyl isomerase 0.0083 0.0618 0.5
Echinococcus multilocularis fk506 binding protein 0.0602 1 1
Trichomonas vaginalis fk506-binding protein, putative 0.0602 1 1
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.0083 0.0618 1
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase FKBP35 0.0602 1 1
Trichomonas vaginalis immunophilin, putative 0.0602 1 1
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-13 0.0083 0.0618 0.0618
Trypanosoma cruzi macrophage infectivity potentiator, precursor, putative 0.0083 0.0618 0.0618
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, putative 0.0083 0.0618 0.0618
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0083 0.0618 0.0618
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-13, BmFKBP-13 0.0083 0.0618 0.0618
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase, putative 0.0083 0.0618 0.0618
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-30, BmFKBP-30 0.0083 0.0618 0.0618
Schistosoma mansoni immunophilin 0.0602 1 1
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-12 0.0602 1 1
Leishmania major peptidylprolyl isomerase-like protein 0.0602 1 1
Trypanosoma brucei hypothetical protein, conserved 0.0083 0.0618 0.0618
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-33 0.0083 0.0618 0.0618
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0602 1 1
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type, putative 0.0602 1 1
Trichomonas vaginalis fk506-binding protein, putative 0.0083 0.0618 0.0618
Trypanosoma cruzi FKBP-type peptidylprolyl cis-trans isomerase, putative 0.0083 0.0618 0.0618
Leishmania major peptidyl-prolyl cis-trans isomerase, putative 0.0083 0.0618 0.0618
Toxoplasma gondii peptidyl-prolyl isomerase FKBP12, putative 0.0083 0.0618 1
Mycobacterium leprae PROBABLE TRIGGER FACTOR (TF) PROTEIN TIG 0.0083 0.0618 0.5
Chlamydia trachomatis peptidyl-prolyl cis-trans isomerase 0.0083 0.0618 0.5
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0602 1 1
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59 0.0602 1 1
Giardia lamblia Hypothetical protein 0.0083 0.0618 0.0618
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0602 1 1
Schistosoma mansoni immunophilin 0.0519 0.8503 0.8503
Onchocerca volvulus 0.0083 0.0618 0.5
Giardia lamblia 70 kDa peptidylprolyl isomerase, putative 0.0602 1 1
Trypanosoma brucei FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0602 1 1
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.0083 0.0618 1
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0602 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1.2 uM Inhibition of cAMP-dependent protein kinase (PKA). ChEMBL. 1992155
IC50 (binding) = 1.2 uM Inhibition of cAMP-dependent protein kinase (PKA). ChEMBL. 1992155
IC50 (binding) = 48 uM Inhibition of protein kinase C (PKC) ChEMBL. 1992155
IC50 (binding) = 48 uM Inhibition of protein kinase C (PKC) ChEMBL. 1992155

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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