Detailed information for compound 944819

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 422.48 | Formula: C22H26N6O3
  • H donors: 2 H acceptors: 4 LogP: 2.25 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N(C)C)Oc1cccc(c1)NC(=O)N1CCC(CC1)c1ncnc2c1c(C)c[nH]2
  • InChi: 1S/C22H26N6O3/c1-14-12-23-20-18(14)19(24-13-25-20)15-7-9-28(10-8-15)21(29)26-16-5-4-6-17(11-16)31-22(30)27(2)3/h4-6,11-13,15H,7-10H2,1-3H3,(H,26,29)(H,23,24,25)
  • InChiKey: PIHWOKGTWVJGMD-UHFFFAOYSA-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 LIM domain kinase 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni protein kinase Get druggable targets OG5_131191 All targets in OG5_131191
Echinococcus multilocularis dual specificity testis specific protein kinase Get druggable targets OG5_131191 All targets in OG5_131191
Schistosoma mansoni protein kinase Get druggable targets OG5_131191 All targets in OG5_131191
Schistosoma japonicum ko:K05743 LIM domain kinase 1, putative Get druggable targets OG5_131191 All targets in OG5_131191
Echinococcus granulosus dual specificity testis-specific protein kinase Get druggable targets OG5_131191 All targets in OG5_131191
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
Loa Loa (eye worm) hypothetical protein 0.005 0.1598 0.1598
Brugia malayi RNA recognition motif domain containing protein 0.0128 0.4533 0.4533
Loa Loa (eye worm) hypothetical protein 0.001 0.0101 0.0101
Schistosoma mansoni protein phosphatase 1 inhibitor potentiated by protein kinase C 0.0034 0.1017 0.1017
Mycobacterium ulcerans glutaminase 0.0274 1 1
Schistosoma mansoni DNA ligase IV 0.001 0.0101 0.0101
Echinococcus multilocularis replication factor c subunit 1 0.001 0.0101 0.019
Echinococcus multilocularis PKC activated phosphatase 1 inhibitor 0.0034 0.1017 0.1907
Loa Loa (eye worm) hypothetical protein 0.001 0.0101 0.0101
Loa Loa (eye worm) TAR-binding protein 0.0128 0.4533 0.4533
Schistosoma mansoni protein kinase 0.015 0.5331 0.5331
Echinococcus granulosus GPCR family 2 0.0016 0.0317 0.0595
Treponema pallidum DNA ligase (lig) 0.001 0.0101 0.5
Schistosoma mansoni tar DNA-binding protein 0.0128 0.4533 0.4533
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0016 0.0317 0.0317
Schistosoma mansoni tar DNA-binding protein 0.0128 0.4533 0.4533
Brugia malayi hypothetical protein 0.0034 0.1017 0.1017
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.1598 0.1598
Onchocerca volvulus 0.0034 0.1017 1
Loa Loa (eye worm) hypothetical protein 0.001 0.0101 0.0101
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0128 0.4533 0.4533
Giardia lamblia Replication factor C, subunit 1 0.001 0.0101 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.001 0.0101 0.5
Brugia malayi Pax transcription activation domain interacting protein 0.001 0.0101 0.0101
Plasmodium falciparum replication factor C subunit 1, putative 0.001 0.0101 0.5
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0016 0.0317 0.0595
Brugia malayi Latrophilin receptor protein 2 0.0016 0.0317 0.0317
Brugia malayi RNA binding protein 0.0128 0.4533 0.4533
Schistosoma mansoni tar DNA-binding protein 0.0128 0.4533 0.4533
Schistosoma mansoni protein kinase 0.015 0.5331 0.5331
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0016 0.0317 0.0595
Echinococcus multilocularis GPCR, family 2 0.0016 0.0317 0.0595
Echinococcus multilocularis nibrin 0.001 0.0101 0.019
Schistosoma mansoni topbp1 0.001 0.0101 0.0101
Schistosoma mansoni glutaminase 0.0274 1 1
Loa Loa (eye worm) hypothetical protein 0.001 0.0101 0.0101
Echinococcus multilocularis dual specificity testis specific protein kinase 0.015 0.5331 1
Loa Loa (eye worm) glutaminase 2 0.0274 1 1
Schistosoma mansoni hypothetical protein 0.0034 0.1005 0.1005
Schistosoma mansoni tar DNA-binding protein 0.0128 0.4533 0.4533
Loa Loa (eye worm) hypothetical protein 0.001 0.0101 0.0101
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.1005 0.1005
Trypanosoma cruzi FHA domain containing protein, putative 0.001 0.0101 0.5
Loa Loa (eye worm) hypothetical protein 0.001 0.0101 0.0101
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.1598 0.1598
Echinococcus multilocularis tar DNA binding protein 0.0128 0.4533 0.8503
Entamoeba histolytica Activator 1 140 kDa subunit, putative 0.001 0.0101 0.5
Trypanosoma cruzi BRCA1 C Terminus (BRCT) domain containing protein, putative 0.001 0.0101 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.001 0.0101 0.5
Loa Loa (eye worm) latrophilin receptor protein 2 0.0016 0.0317 0.0317
Brugia malayi topoisomerase 0.001 0.0101 0.0101
Schistosoma mansoni hypothetical protein 0.0016 0.0317 0.0317
Loa Loa (eye worm) hypothetical protein 0.0016 0.0317 0.0317
Entamoeba histolytica hypothetical protein 0.001 0.0101 0.5
Trichomonas vaginalis glutaminase, putative 0.0274 1 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.1005 0.1005
Chlamydia trachomatis DNA ligase 0.001 0.0101 0.5
Brugia malayi hypothetical protein 0.001 0.0101 0.0101
Brugia malayi TAR-binding protein 0.0128 0.4533 0.4533
Schistosoma mansoni hypothetical protein 0.0016 0.0317 0.0317
Schistosoma mansoni chromosome transmission fidelity factor 0.001 0.0101 0.0101
Echinococcus granulosus replication factor c subunit 1 0.001 0.0101 0.019
Schistosoma mansoni hypothetical protein 0.0016 0.0317 0.0317
Schistosoma mansoni tar DNA-binding protein 0.0128 0.4533 0.4533
Loa Loa (eye worm) hypothetical protein 0.0034 0.1017 0.1017
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0016 0.0317 0.0595
Echinococcus granulosus tar DNA binding protein 0.0128 0.4533 0.8503
Toxoplasma gondii ATPase, AAA family protein 0.001 0.0101 0.5
Mycobacterium leprae PROBABLE DNA LIGASE [NAD DEPENDENT] LIGA (POLYDEOXYRIBONUCLEOTIDE SYNTHASE [NAD+]) 0.001 0.0101 0.5
Schistosoma mansoni hypothetical protein 0.0016 0.0317 0.0317
Onchocerca volvulus 0.001 0.0101 0.0998
Wolbachia endosymbiont of Brugia malayi NAD-dependent DNA ligase, Lig 0.001 0.0101 0.5
Echinococcus granulosus nibrin 0.001 0.0101 0.019
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0016 0.0317 0.0595
Toxoplasma gondii poly(ADP-ribose) polymerase catalytic domain-containing protein 0.001 0.0101 0.5
Plasmodium vivax replication factor C subunit 1, putative 0.001 0.0101 0.5
Echinococcus granulosus PKC activated phosphatase 1 inhibitor 0.0034 0.1017 0.1907
Brugia malayi DKFZp564C0469 protein 0.001 0.0101 0.0101
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.1598 0.1598
Brugia malayi hypothetical protein 0.001 0.0101 0.0101
Trypanosoma brucei BRCA1 C Terminus (BRCT) domain containing protein, putative 0.001 0.0101 0.5
Loa Loa (eye worm) RNA binding protein 0.0128 0.4533 0.4533
Loa Loa (eye worm) glutaminase 0.0274 1 1
Schistosoma mansoni topbp1 0.001 0.0101 0.0101
Brugia malayi ATP dependent DNA ligase C terminal region family protein 0.001 0.0101 0.0101
Echinococcus granulosus dual specificity testis-specific protein kinase 0.015 0.5331 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 220 nM Inhibition of human full-length LIMK2 assessed as incorporation of P33 from ATP into biotinylated-cofilin substrate by scintillation counting analysis in presence of 2 uM ATP ChEMBL. 25589936

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.

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