Detailed information for compound 1776542

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 446.565 | Formula: C25H26N4O2S
  • H donors: 1 H acceptors: 2 LogP: 4.94 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(NC1CCCCC1)CSc1nc2c(c(=O)n1c1ccccc1)n(c1c2cccc1)C
  • InChi: 1S/C25H26N4O2S/c1-28-20-15-9-8-14-19(20)22-23(28)24(31)29(18-12-6-3-7-13-18)25(27-22)32-16-21(30)26-17-10-4-2-5-11-17/h3,6-9,12-15,17H,2,4-5,10-11,16H2,1H3,(H,26,30)
  • InChiKey: XIGDXFCDNWREER-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

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 histone-lysine n-methyltransferase setb1 0.0029 0.0474 0.0388
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0474 0.0388
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0038 0.07 0.05
Echinococcus multilocularis eukaryotic initiation factor 4A III 0.013 0.3264 0.3203
Echinococcus granulosus eukaryotic initiation factor 4A 0.013 0.3264 0.3203
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0205 0.5349 0.5307
Echinococcus granulosus potassium voltage gated channel subfamily H 0.004 0.0774 0.069
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.004 0.0774 0.069
Onchocerca volvulus 0.003 0.0495 0.007
Onchocerca volvulus 0.0115 0.284 0.4199
Toxoplasma gondii eukaryotic initiation factor-4A, putative 0.013 0.3264 1
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0029 0.0455 0.0369
Loa Loa (eye worm) jmjC domain-containing protein 0.0059 0.1304 0.1226
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.004 0.0774 0.069
Echinococcus granulosus chromobox protein 1 0.0069 0.1563 0.1487
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0029 0.0474 0.0388
Onchocerca volvulus 0.0041 0.0786 0.0583
Echinococcus multilocularis synaptic vesicular amine transporter 0.0373 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0909 0.0827
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0041 0.0786 0.0703
Trichomonas vaginalis chromobox protein, putative 0.0069 0.1563 0.2008
Loa Loa (eye worm) hypothetical protein 0.0029 0.0455 0.0369
Trypanosoma brucei Eukaryotic initiation factor 4A-1 0.013 0.3264 0.5
Brugia malayi Heterochromatin protein 1 0.0069 0.1563 0.1563
Echinococcus granulosus geminin 0.0167 0.4292 0.424
Schistosoma mansoni hypothetical protein 0.0167 0.4292 0.424
Loa Loa (eye worm) hypothetical protein 0.0029 0.0474 0.0388
Trichomonas vaginalis chromobox protein, putative 0.0041 0.0807 0.0687
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.004 0.0774 0.0774
Onchocerca volvulus 0.0234 0.6136 1
Loa Loa (eye worm) abnormal catecholamine distribution protein 1 0.0373 1 1
Brugia malayi Latrophilin receptor protein 2 0.0016 0.0089 0.0089
Treponema pallidum ATP-dependent RNA helicase 0.013 0.3264 0.5
Echinococcus granulosus chromobox protein 1 0.0069 0.1563 0.1487
Schistosoma mansoni jumonji domain containing protein 0.0075 0.1733 0.1658
Echinococcus granulosus histone lysine methyltransferase setb 0.0029 0.0474 0.0388
Echinococcus granulosus synaptic vesicular amine transporter 0.0373 1 1
Schistosoma mansoni voltage-gated potassium channel 0.0044 0.0876 0.0794
Echinococcus multilocularis histone arginine methyltransferase CARMER 0.0126 0.3155 0.3093
Schistosoma mansoni voltage-gated potassium channel 0.0044 0.0876 0.0794
Schistosoma mansoni hypothetical protein 0.0034 0.059 0.0505
Loa Loa (eye worm) hypothetical protein 0.0039 0.0726 0.0642
Loa Loa (eye worm) hypothetical protein 0.003 0.0495 0.041
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0474 0.0388
Brugia malayi Pre-SET motif family protein 0.0205 0.5349 0.5349
Schistosoma mansoni protein arginine n-methyltransferase 0.0126 0.3155 0.3093
Echinococcus multilocularis PHD finger protein rhinoceros 0.0029 0.0455 0.0369
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0029 0.0474 0.0388
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.013 0.3264 0.5
Toxoplasma gondii histone arginine methyltransferase PRMT4/CARM1 0.0126 0.3155 0.9611
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.1021 0.1021
Echinococcus multilocularis jumonji domain containing protein 0.004 0.0768 0.0684
Loa Loa (eye worm) hypothetical protein 0.0049 0.1025 0.0944
Schistosoma mansoni chromobox protein 0.0069 0.1563 0.1487
Echinococcus multilocularis chromobox protein 1 0.0069 0.1563 0.1487
Echinococcus granulosus PHD finger protein rhinoceros 0.0029 0.0455 0.0369
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.013 0.3264 0.3203
Loa Loa (eye worm) hypothetical protein 0.0034 0.059 0.0505
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.013 0.3264 0.4981
Loa Loa (eye worm) PHD-finger family protein 0.0029 0.0455 0.0369
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.059 0.059
Brugia malayi PHD-finger family protein 0.0029 0.0455 0.0455
Echinococcus granulosus peregrin 0.0029 0.0455 0.0369
Loa Loa (eye worm) hypothetical protein 0.013 0.3264 0.3203
Brugia malayi jmjC domain containing protein 0.0094 0.2269 0.2269
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.0909 0.0909
Brugia malayi Bromodomain containing protein 0.0029 0.0455 0.0455
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.013 0.3264 0.4981
Plasmodium vivax RNA helicase-1, putative 0.013 0.3264 1
Brugia malayi eukaryotic initiation factor 4A 0.013 0.3264 0.3264
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0909 0.0827
Loa Loa (eye worm) Carm1-pending protein 0.0126 0.3155 0.3093
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0909 0.0827
Trichomonas vaginalis chromobox protein, putative 0.0069 0.1563 0.2008
Onchocerca volvulus Eukaryotic initiation factor 4A homolog 0.013 0.3264 0.4945
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0909 0.0827
Plasmodium falciparum eukaryotic initiation factor 4A 0.013 0.3264 1
Echinococcus granulosus lysine specific demethylase 5A 0.0035 0.0623 0.0538
Echinococcus granulosus eukaryotic initiation factor 4A III 0.013 0.3264 0.3203
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.0909 0.0827
Loa Loa (eye worm) hypothetical protein 0.0049 0.1021 0.094
Echinococcus multilocularis eukaryotic initiation factor 4A 0.013 0.3264 0.3203
Schistosoma mansoni vesicular amine transporter 0.0373 1 1
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.013 0.3264 0.4981
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.1021 0.1021
Mycobacterium tuberculosis Probable cold-shock DeaD-box protein A homolog DeaD (ATP-dependent RNA helicase dead homolog) 0.013 0.3264 0.5
Trichomonas vaginalis chromobox protein, putative 0.0041 0.0807 0.0687
Brugia malayi jmjC domain containing protein 0.0035 0.0623 0.0623
Trichomonas vaginalis conserved hypothetical protein 0.0039 0.0726 0.0545
Schistosoma mansoni hypothetical protein 0.0029 0.0455 0.0369
Echinococcus multilocularis peregrin 0.0029 0.0455 0.0369
Echinococcus granulosus jumonji domain containing protein 0.004 0.0768 0.0684
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.013 0.3264 0.3203
Trichomonas vaginalis set domain proteins, putative 0.0234 0.6136 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0909 0.0827
Plasmodium vivax SET domain protein, putative 0.0029 0.0474 0.0068
Echinococcus multilocularis lysine specific demethylase 5A 0.0035 0.0623 0.0538
Schistosoma mansoni jumonji/arid domain-containing protein 0.0035 0.0623 0.0538
Echinococcus granulosus histone arginine methyltransferase CARMER 0.0126 0.3155 0.3093
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0016 0.0089 0.0089
Trichomonas vaginalis conserved hypothetical protein 0.0039 0.0726 0.0545
Entamoeba histolytica DEAD/DEAH box helicase, putative 0.013 0.3264 0.5
Brugia malayi Pre-SET motif family protein 0.0029 0.0474 0.0474
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0909 0.0827
Brugia malayi Carm1-pending protein 0.0126 0.3155 0.3155
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.013 0.3264 0.5
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0028 0.0444 0.0358
Leishmania major eukaryotic initiation factor 4a, putative 0.013 0.3264 0.5
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0094 0.2269 0.2199
Schistosoma mansoni jumonji/arid domain-containing protein 0.0035 0.0623 0.0538
Schistosoma mansoni hypothetical protein 0.0167 0.4292 0.424
Giardia lamblia Translation initiation factor eIF-4A, putative 0.013 0.3264 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0038 0.07 0.05
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0029 0.0474 0.0068
Brugia malayi chromobox protein homolog 3 0.0039 0.0726 0.0726
Schistosoma mansoni chromobox protein 0.0069 0.1563 0.1487
Loa Loa (eye worm) hypothetical protein 0.0035 0.0626 0.0542
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0039 0.0726 0.0477
Echinococcus multilocularis chromobox protein 1 0.0069 0.1563 0.1487
Loa Loa (eye worm) heterochromatin protein 1 0.0069 0.1563 0.1487
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0094 0.2269 0.2199
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0041 0.0807 0.0619
Leishmania major eukaryotic initiation factor 4a, putative 0.013 0.3264 0.5
Echinococcus multilocularis geminin 0.0167 0.4292 0.424
Loa Loa (eye worm) jmjC domain-containing protein 0.0035 0.0623 0.0538
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.1021 0.094
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0909 0.0827

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 79 % Activation of TLR4 in human PBMC cells assessed as AUC of IL8 release at 10 uM after 18 hrs by ELISA relative to N-cyclohexyl-2-(4-oxo-3-phenyl-4,5-dihydro-3H-pyrimido[5,4-b]indol-2-ylthio)acetamide ChEMBL. 23656327
Activity (binding) = 92 % Activation of human TLR4 transfected in HEK293 cells after 18 hrs by SEAP assay relative to N-cyclohexyl-2-(4-oxo-3-phenyl-4,5-dihydro-3H-pyrimido[5,4-b]indol-2-ylthio)acetamide ChEMBL. 23656327
Activity (binding) = 99 % Activation of TLR4 in C57BL/6 mouse BMDC cells assessed as AUC of IP10 release at 5 uM after 18 hrs by ELISA relative to N-cyclohexyl-2-(4-oxo-3-phenyl-4,5-dihydro-3H-pyrimido[5,4-b]indol-2-ylthio)acetamide ChEMBL. 23656327
Activity (binding) = 100 % Activation of mouse TLR4 transfected in HEK293 cells after 18 hrs by SEAP assay relative to N-cyclohexyl-2-(4-oxo-3-phenyl-4,5-dihydro-3H-pyrimido[5,4-b]indol-2-ylthio)acetamide ChEMBL. 23656327
Activity (binding) = 101 % Activation of TLR4 in C57BL/6 mouse BMDC cells assessed as AUC of IL6 release after 18 hrs by ELISA relative to N-cyclohexyl-2-(4-oxo-3-phenyl-4,5-dihydro-3H-pyrimido[5,4-b]indol-2-ylthio)acetamide ChEMBL. 23656327

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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