Detailed information for compound 1968899

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 540.636 | Formula: C29H28N6O3S
  • H donors: 3 H acceptors: 4 LogP: 3.52 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: N#Cc1ccc2c(c1)[nH]c(c2)C(=O)NCc1cccc(c1)C(=O)Nc1nc2c(s1)C[C@H](CC2)N1CCOCC1
  • InChi: 1S/C29H28N6O3S/c30-16-18-4-5-20-14-25(32-24(20)13-18)28(37)31-17-19-2-1-3-21(12-19)27(36)34-29-33-23-7-6-22(15-26(23)39-29)35-8-10-38-11-9-35/h1-5,12-14,22,32H,6-11,15,17H2,(H,31,37)(H,33,34,36)/t22-/m0/s1
  • InChiKey: GEDSLGAAOPEJTD-QFIPXVFZSA-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 Rho-associated, coiled-coil containing protein kinase 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Onchocerca volvulus Get druggable targets OG5_131020 All targets in OG5_131020
Loa Loa (eye worm) AGC/DMPK/ROCK protein kinase Get druggable targets OG5_131020 All targets in OG5_131020
Schistosoma japonicum IPR002219,Protein kinase C, phorbol ester/diacylglycerol binding,domain-containing Get druggable targets OG5_131020 All targets in OG5_131020
Echinococcus granulosus rho-associated protein kinase 1 Get druggable targets OG5_131020 All targets in OG5_131020
Onchocerca volvulus Get druggable targets OG5_131020 All targets in OG5_131020
Schistosoma japonicum Rho-associated protein kinase 1, putative Get druggable targets OG5_131020 All targets in OG5_131020
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_131020 All targets in OG5_131020
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_131020 All targets in OG5_131020
Echinococcus multilocularis rho associated protein kinase Get druggable targets OG5_131020 All targets in OG5_131020
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 granulosus peripheral plasma membrane protein CASK 0.0062 0.0218 0.0836
Echinococcus granulosus MAGUK p55 subfamily 0.0061 0.0211 0.0807
Trypanosoma brucei guanylate kinase, putative 0.0051 0 0.5
Echinococcus multilocularis MAGUK p55 subfamily 0.0061 0.0211 0.0807
Brugia malayi PDZ domain containing protein 0.0132 0.1644 0.1644
Leishmania major guanylate kinase, putative 0.0051 0 0.5
Onchocerca volvulus 0.0176 0.2523 1
Echinococcus granulosus disks large 3 0.0061 0.0211 0.0807
Wolbachia endosymbiont of Brugia malayi guanylate kinase 0.0051 0 0.5
Brugia malayi Guanylate kinase family protein 0.0061 0.0211 0.0211
Leishmania major guanylate kinase-like protein 0.0051 0 0.5
Schistosoma mansoni cell polarity protein 0.0061 0.0211 0.0807
Schistosoma mansoni MAGUK homolog 0.0062 0.0218 0.0836
Schistosoma mansoni MAGUK homolog 0.0061 0.0211 0.0807
Echinococcus granulosus MAGUK p55 subfamily 0.0061 0.0211 0.0807
Loa Loa (eye worm) hypothetical protein 0.0061 0.0211 0.0211
Toxoplasma gondii guanylate kinase family protein 0.0051 0 0.5
Echinococcus granulosus membrane associated guanylate kinase ww and pdz 0.018 0.261 1
Schistosoma mansoni maguk P55 subfamily member 35 0.0061 0.0211 0.0807
Echinococcus granulosus MAGUK p55 subfamily 0.0061 0.0211 0.0807
Loa Loa (eye worm) AGC/DMPK/ROCK protein kinase 0.0546 1 1
Echinococcus multilocularis 55 kDa erythrocyte membrane protein 0.0061 0.0211 0.0807
Trichomonas vaginalis guanylate kinase, putative 0.0051 0 0.5
Chlamydia trachomatis guanylate kinase 0.0051 0 0.5
Echinococcus multilocularis 0.018 0.261 1
Plasmodium falciparum guanylate kinase 0.0051 0 0.5
Echinococcus granulosus rho-associated protein kinase 1 0.0176 0.2523 0.9666
Schistosoma mansoni membrane associated guanylate kinase inverted related 0.018 0.261 1
Giardia lamblia Guanylate kinase 0.0051 0 0.5
Echinococcus multilocularis rho associated protein kinase 0.0176 0.2523 0.9666
Loa Loa (eye worm) guanylate kinase 0.0061 0.0211 0.0211
Schistosoma mansoni ATP-dependent RNA Helicase 0.0061 0.0211 0.0807
Trichomonas vaginalis discs large, putative 0.0051 0 0.5
Echinococcus granulosus membrane associated guanylate kinase, WW and PDZ 0.0129 0.1583 0.6065
Trypanosoma cruzi guanylate kinase, putative 0.0051 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0129 0.1583 0.1583
Onchocerca volvulus 0.0175 0.2515 0.9967
Schistosoma mansoni membrane associated guanylate kinase inverted related 0.0129 0.1583 0.6065
Trypanosoma brucei guanylate kinase, putative 0.0051 0 0.5
Plasmodium vivax guanylate kinase, putative 0.0051 0 0.5
Brugia malayi Guanylate kinase family protein 0.0061 0.0211 0.0211
Echinococcus multilocularis membrane associated guanylate kinase, WW and PDZ 0.0129 0.1583 0.6065
Schistosoma mansoni serine/threonine protein kinase 0.0176 0.2523 0.9666
Echinococcus multilocularis MAGUK p55 subfamily 0.0061 0.0211 0.0807
Trypanosoma cruzi guanylate kinase, putative 0.0051 0 0.5
Echinococcus multilocularis MAGUK p55 subfamily 0.0061 0.0211 0.0807
Echinococcus multilocularis membrane associated guanylate kinase ww and pdz 0.0129 0.1583 0.6065
Mycobacterium tuberculosis Probable guanylate kinase Gmk 0.0051 0 0.5
Trichomonas vaginalis calcium/calmodulin-dependent serine protein kinase membrane-associated guanylate kinase, putative 0.0051 0 0.5
Echinococcus granulosus 55 kDa erythrocyte membrane protein 0.0061 0.0211 0.0807
Entamoeba histolytica guanylate kinase, putative 0.0051 0 0.5
Echinococcus granulosus membrane associated guanylate kinase ww and pdz 0.0129 0.1583 0.6065
Brugia malayi Peripheral plasma membrane protein CASK 0.0061 0.0211 0.0211
Mycobacterium leprae Probable guanylate kinase Gmk (GMP kinase). 0.0051 0 0.5
Echinococcus multilocularis disks large 3 0.0061 0.0211 0.0807
Schistosoma mansoni maguk P55 subfamily member 26 0.0061 0.0211 0.0807
Echinococcus multilocularis peripheral plasma membrane protein CASK 0.0062 0.0218 0.0836
Trichomonas vaginalis sap-102, putative 0.0051 0 0.5
Echinococcus granulosus 3'partial|membrane associated guanylate kinase ww and pdz 0.0129 0.1583 0.6065
Mycobacterium ulcerans guanylate kinase 0.0051 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0132 0.1644 0.1644
Loa Loa (eye worm) peripheral plasma membrane protein CASK 0.0061 0.0211 0.0211

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.87 nM BindingDB_Patents: IMAP Assay. This assay is performed using FAM S6 substrate peptide (Catalogue #R7184) and IMAP FP Screening Express Kit detection reagents from Molecular Devices (Sunnyvale, Calif.) in IMAP kinase reaction buffer (Tris-HCl, pH 7.2, 10 mM MgCl2, 0.05% NaN3, 0.1% phosphate-free BSA) containing 1 mM DTT. Test compounds dissolved in neat DMSO at 0.3 mg/mL are serially diluted 1 to 3 for concentration response in 100% DMSO. The DMSO serial dilutions are further diluted 33.33-fold in kinase reaction buffer, and 10 µL of this buffer dilution is transferred to Corning black 96-well half area NBS plates for a final top concentration of 3 µg/mL in 1% DMSO. 10 µL aliquot of 3 nM ROCKII (1-543) diluted in kinase reaction buffer is added to each assay well for a final concentration of 1 nM kinase. 10 µL of a mixture of 600 nM FAM S6 peptide and 300 µM ATP diluted in kinase reaction buffer is added to each well for a final concentration of 200 nM peptide and 100 µM ATP. ChEMBL. 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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