Detailed information for compound 448425

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 514.644 | Formula: C24H34N8O3S
  • H donors: 4 H acceptors: 4 LogP: 2.76 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=CNc1sc(c(n1)C(=O)Nc1cn(c(c1)C(=O)Nc1cn(c(c1)NCCCN(C)C)C)C)C(C)C
  • InChi: 1S/C24H34N8O3S/c1-15(2)21-20(29-24(36-21)26-14-33)23(35)28-16-10-18(31(5)12-16)22(34)27-17-11-19(32(6)13-17)25-8-7-9-30(3)4/h10-15,25H,7-9H2,1-6H3,(H,27,34)(H,28,35)(H,26,29,33)
  • InChiKey: VUDRNVXTLPXTCK-UHFFFAOYSA-N  

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
Loa Loa (eye worm) hypothetical protein 0.011 0.3712 0.3644
Onchocerca volvulus 0.0066 0.1569 0.2885
Loa Loa (eye worm) hypothetical protein 0.0066 0.1569 0.1478
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0071 0.1844 0.2044
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0066 0.1569 0.172
Echinococcus granulosus glycine receptor subunit alpha 1 0.0066 0.1569 0.1478
Echinococcus granulosus tar DNA binding protein 0.0068 0.1676 0.1586
Echinococcus granulosus BC026374 protein S09 family 0.0036 0.0124 0.0017
Loa Loa (eye worm) hypothetical protein 0.0036 0.0124 0.0017
Loa Loa (eye worm) RNA binding protein 0.0068 0.1676 0.1586
Echinococcus multilocularis acetylcholine receptor subunit beta 1 0.0066 0.1569 0.1478
Loa Loa (eye worm) hypothetical protein 0.0066 0.1569 0.1478
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.004 0.0327 0.0475
Echinococcus multilocularis glycine receptor subunit beta 0.0066 0.1569 0.1478
Onchocerca volvulus 0.0066 0.1569 0.2885
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0066 0.1569 0.172
Echinococcus granulosus glycine receptor subunit beta 0.0066 0.1569 0.1478
Echinococcus multilocularis neuronal acetylcholine receptor subunit alpha 4 0.0066 0.1569 0.1478
Onchocerca volvulus 0.0036 0.0124 0.0034
Schistosoma mansoni nAChR subunit 0.0066 0.1569 0.1478
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0066 0.1569 0.1478
Brugia malayi Carboxylesterase family protein 0.0036 0.0124 0.002
Loa Loa (eye worm) hypothetical protein 0.0066 0.1569 0.1478
Entamoeba histolytica myo-inositol monophosphatase, putative 0.004 0.0327 0.1267
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0066 0.1569 0.1478
Schistosoma mansoni tar DNA-binding protein 0.0068 0.1676 0.1586
Schistosoma mansoni nAChR subunit 0.0066 0.1569 0.1478
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.004 0.0327 0.0334
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.004 0.0327 0.0334
Mycobacterium ulcerans hypothetical protein 0.0124 0.4395 1
Loa Loa (eye worm) hypothetical protein 0.0066 0.1569 0.1478
Echinococcus multilocularis carboxylesterase 5A 0.0211 0.8605 0.859
Echinococcus granulosus nicotinic acetylcholine receptor subunit type 0.0066 0.1569 0.1478
Brugia malayi Carboxylesterase family protein 0.0036 0.0124 0.002
Loa Loa (eye worm) hypothetical protein 0.0036 0.0124 0.0017
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0071 0.1844 0.1886
Onchocerca volvulus 0.0066 0.1569 0.2885
Onchocerca volvulus Putative nachr subunit 0.0066 0.1569 0.2885
Loa Loa (eye worm) ACC-1 protein 0.0066 0.1569 0.1478
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0071 0.1844 0.1756
Loa Loa (eye worm) hypothetical protein 0.0066 0.1569 0.1478
Echinococcus multilocularis nicotinic acetylcholine receptor beta 1 subunit 0.0066 0.1569 0.1478
Loa Loa (eye worm) hypothetical protein 0.0066 0.1569 0.1478
Loa Loa (eye worm) hypothetical protein 0.0066 0.1569 0.1478
Loa Loa (eye worm) hypothetical protein 0.0211 0.8605 0.859
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0071 0.1844 0.1756
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0235 0.9781 1
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.004 0.0327 0.0334
Loa Loa (eye worm) acetylcholinesterase 1 0.0211 0.8605 0.859
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0036 0.0124 0.0017
Echinococcus granulosus nAChR subunit 0.0066 0.1569 0.1478
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0066 0.1569 0.1478
Onchocerca volvulus 0.014 0.5174 1
Echinococcus multilocularis Cys loop ligand gated ion channel subunit 0.0066 0.1569 0.1478
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0066 0.1569 0.172
Loa Loa (eye worm) hypothetical protein 0.0066 0.1569 0.1478
Brugia malayi Carboxylesterase family protein 0.0211 0.8605 1
Loa Loa (eye worm) carboxylesterase 0.0036 0.0124 0.0017
Loa Loa (eye worm) nicotinic acetylcholine receptor non-alpha subunit 0.0066 0.1569 0.1478
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0071 0.1844 0.1605
Echinococcus granulosus Cys loop ligand gated ion channel subunit 0.0066 0.1569 0.1478
Loa Loa (eye worm) hypothetical protein 0.014 0.5174 0.5122
Brugia malayi Cation transporter family protein 0.014 0.5174 0.5963
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.004 0.0327 1
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0066 0.1569 0.172
Schistosoma mansoni tar DNA-binding protein 0.0068 0.1676 0.1586
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.004 0.0327 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0068 0.1676 0.1847
Echinococcus granulosus neuronal acetylcholine receptor subunit alpha 4 0.0066 0.1569 0.1478
Echinococcus multilocularis acetylcholinesterase 0.0211 0.8605 0.859
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit 0.0066 0.1569 0.1478
Echinococcus multilocularis neuroligin 0.0036 0.0124 0.0017
Loa Loa (eye worm) hypothetical protein 0.0036 0.0124 0.0017
Echinococcus granulosus glycine receptor subunit alpha 1 0.0066 0.1569 0.1478
Schistosoma mansoni tar DNA-binding protein 0.0068 0.1676 0.1586
Loa Loa (eye worm) hypothetical protein 0.0066 0.1569 0.1478
Brugia malayi RNA, U transporter 1 0.0064 0.149 0.1627
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit 0.0066 0.1569 0.1478
Loa Loa (eye worm) hypothetical protein 0.0066 0.1569 0.1478
Echinococcus granulosus carboxylesterase 5A 0.0211 0.8605 0.859
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0036 0.0125 0.5
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0179 0.7068 1
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0235 0.9781 1
Brugia malayi TAR-binding protein 0.0068 0.1676 0.1847
Brugia malayi Inositol-1 0.004 0.0327 0.0259
Schistosoma mansoni tar DNA-binding protein 0.0068 0.1676 0.1586
Echinococcus multilocularis nicotinic acetylcholine receptor subunit alpha 8 0.0066 0.1569 0.1478
Echinococcus granulosus transcription factor Dp 1 0.0041 0.0394 0.029
Echinococcus multilocularis tar DNA binding protein 0.0068 0.1676 0.1586
Echinococcus multilocularis snurportin 1 0.024 1 1
Schistosoma mansoni nAChR subunit 0.0066 0.1569 0.1478
Echinococcus granulosus glycine receptor subunit beta 0.0066 0.1569 0.1478
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative 0.0066 0.1569 0.172
Brugia malayi excitatory GABA receptor EXP-1A 0.0066 0.1569 0.172
Brugia malayi Cation transporter family protein 0.0066 0.1569 0.172
Schistosoma mansoni tar DNA-binding protein 0.0068 0.1676 0.1586
Echinococcus multilocularis para nitrobenzyl esterase 0.0036 0.0124 0.0017
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0071 0.1844 0.1886
Loa Loa (eye worm) hypothetical protein 0.0211 0.8605 0.859
Loa Loa (eye worm) hypothetical protein 0.0036 0.0124 0.0017
Brugia malayi nicotinic acetylcholine receptor beta-1 chain precursor 0.0066 0.1569 0.172
Schistosoma mansoni nAChR subunit (ShAR1-beta2-like) 0.0066 0.1569 0.1478
Schistosoma mansoni hypothetical protein 0.024 1 1
Echinococcus granulosus acetylcholinesterase 0.0211 0.8605 0.859
Brugia malayi Carboxylesterase family protein 0.0036 0.0124 0.002
Mycobacterium tuberculosis Conserved hypothetical protein 0.0124 0.4395 0.615
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit 0.0066 0.1569 0.1478
Trichomonas vaginalis myo inositol monophosphatase, putative 0.004 0.0327 1
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0071 0.1844 0.1756
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0036 0.0124 0.0017
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0066 0.1569 0.1478
Brugia malayi acetylcholine receptor protein, alpha-like chain, putative 0.0066 0.1569 0.172
Schistosoma mansoni nAChR subunit 0.0066 0.1569 0.1478
Echinococcus granulosus neuroligin 0.0036 0.0124 0.0017
Echinococcus multilocularis transcription factor Dp 1 0.0041 0.0394 0.029
Echinococcus multilocularis BC026374 protein (S09 family) 0.0036 0.0124 0.0017
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0066 0.1569 0.172
Loa Loa (eye worm) LGC-31 protein 0.0066 0.1569 0.1478
Loa Loa (eye worm) excitatory GABA receptor EXP-1A 0.0066 0.1569 0.1478
Loa Loa (eye worm) hypothetical protein 0.0066 0.1569 0.1478
Echinococcus granulosus glycine receptor subunit alpha 1 0.0066 0.1569 0.1478
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0066 0.1569 0.172
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0066 0.1569 0.172
Schistosoma mansoni neuroligin 3 (S09 family) 0.0036 0.0124 0.0017
Schistosoma mansoni nAChR subunit (ShAR1-beta-like) 0.014 0.5174 0.5122
Loa Loa (eye worm) hypothetical protein 0.0066 0.1569 0.1478
Echinococcus granulosus para nitrobenzyl esterase 0.0036 0.0124 0.0017
Loa Loa (eye worm) hypothetical protein 0.0066 0.1569 0.1478
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0066 0.1569 0.1478
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0111 0.3786 0.3871
Loa Loa (eye worm) carboxylesterase 0.0036 0.0124 0.0017
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit 0.0066 0.1569 0.1478
Echinococcus multilocularis acetylcholinesterase 0.0211 0.8605 0.859
Loa Loa (eye worm) hypothetical protein 0.0036 0.0124 0.0017
Onchocerca volvulus 0.0036 0.0124 0.0034
Onchocerca volvulus 0.0036 0.0124 0.0034
Echinococcus granulosus inositol monophosphatase 1 0.004 0.0327 0.0222
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0071 0.1844 0.1886
Loa Loa (eye worm) hypothetical protein 0.0036 0.0124 0.0017
Loa Loa (eye worm) acetylcholine receptor alpha subunit 0.0066 0.1569 0.1478
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0036 0.0125 0.0001
Echinococcus granulosus nicotinic acetylcholine receptor beta 1 subunit 0.0066 0.1569 0.1478
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.024 1 1
Trichomonas vaginalis myo inositol monophosphatase, putative 0.004 0.0327 1
Onchocerca volvulus 0.0036 0.0124 0.0034
Echinococcus granulosus acetylcholine receptor subunit beta 1 0.0066 0.1569 0.1478
Loa Loa (eye worm) hypothetical protein 0.0036 0.0124 0.0017
Loa Loa (eye worm) hypothetical protein 0.0066 0.1569 0.1478
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0066 0.1569 0.172
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0068 0.1676 0.1586
Echinococcus multilocularis nAChR subunit 0.0066 0.1569 0.1478
Brugia malayi Cation transporter family protein 0.0066 0.1569 0.172
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0235 0.9781 1
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0071 0.1844 0.1756
Echinococcus granulosus acetylcholinesterase 0.0211 0.8605 0.859
Schistosoma mansoni nAChR subunit 0.0066 0.1569 0.1478
Brugia malayi Carboxylesterase family protein 0.0036 0.0124 0.002
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0071 0.1844 1
Loa Loa (eye worm) inositol-1 0.004 0.0327 0.0222
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0111 0.3786 0.3659
Brugia malayi Carboxylesterase family protein 0.0211 0.8605 1
Echinococcus granulosus nicotinic acetylcholine receptor subunit alpha 8 0.0066 0.1569 0.1478
Schistosoma mansoni nAChR subunit 0.0066 0.1569 0.1478
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0066 0.1569 0.172
Brugia malayi gamma-aminobutyric-acid receptor beta subunit precursor 0.0066 0.1569 0.172
Schistosoma mansoni nAChR subunit (ShAR1-alpha-like) 0.014 0.5174 0.5122
Echinococcus multilocularis glycine receptor subunit beta 0.0066 0.1569 0.1478
Loa Loa (eye worm) hypothetical protein 0.0066 0.1569 0.1478
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0066 0.1569 0.1478
Brugia malayi acetylcholine receptor alpha subunit precursor, putative 0.0066 0.1569 0.172
Loa Loa (eye worm) hypothetical protein 0.0066 0.1569 0.1478
Onchocerca volvulus 0.0036 0.0124 0.0034
Loa Loa (eye worm) glutamate-gated chloride channel alpha3A subunit 0.0066 0.1569 0.1478
Loa Loa (eye worm) hypothetical protein 0.0066 0.1569 0.1478
Schistosoma mansoni nAChR subunit 0.0066 0.1569 0.1478
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0111 0.3786 0.3871
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0036 0.0124 0.0017
Trichomonas vaginalis inositol monophosphatase, putative 0.004 0.0327 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.004 0.035 0.0358
Schistosoma mansoni BC026374 protein (S09 family) 0.0036 0.0124 0.0017
Loa Loa (eye worm) hypothetical protein 0.014 0.5174 0.5122
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0211 0.8605 0.859
Schistosoma mansoni inositol monophosphatase 0.004 0.0327 0.0222
Brugia malayi acetylcholine receptor, alpha-type subunit unc-38 precursor 0.0066 0.1569 0.172
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0036 0.0124 0.0017
Loa Loa (eye worm) ACC-1 protein 0.0066 0.1569 0.1478
Onchocerca volvulus 0.014 0.5174 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0036 0.0124 0.0017
Onchocerca volvulus 0.014 0.5174 1
Schistosoma mansoni inositol monophosphatase 0.004 0.0327 0.0222
Brugia malayi RNA binding protein 0.0068 0.1676 0.1847
Brugia malayi hypothetical protein 0.0036 0.0124 0.002
Loa Loa (eye worm) TAR-binding protein 0.0068 0.1676 0.1586
Loa Loa (eye worm) ligand-Gated ion Channel family member 0.0066 0.1569 0.1478
Leishmania major mitochondrial DNA polymerase beta 0.0235 0.9781 1
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit 0.0066 0.1569 0.1478
Schistosoma mansoni acetylcholinesterase 0.0036 0.0124 0.0017
Brugia malayi Hypothetical glycine receptor like protein T20B12.9 in chromosome III 0.0066 0.1569 0.172
Schistosoma mansoni gliotactin 0.0036 0.0124 0.0017
Loa Loa (eye worm) carboxylesterase 0.0211 0.8605 0.859
Echinococcus multilocularis inositol monophosphatase 1 0.004 0.0327 0.0222

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) = 25 ug ml-1 Antibacterial activity against Streptococcus faecalis NCTC 775 ChEMBL. 17960927
MIC (functional) = 50 ug ml-1 Antibacterial activity against methicillin-sensitive Staphylococcus aureus NCTC 6571 ChEMBL. 17960927
MIC (functional) > 50 ug ml-1 Antibacterial activity against Mycobacterium fortuitum NCTC 10394 ChEMBL. 17960927
MIC (functional) > 50 ug ml-1 Antifungal activity against Aspergillus niger IMI 149007 ChEMBL. 17960927
MIC (functional) > 50 ug ml-1 Antifungal activity against Candida albicans NCPF 3179 ChEMBL. 17960927
MIC (functional) > 50 ug ml-1 Antifungal activity against Candida albicans NCPF 3179 ChEMBL. 17960927
MIC (functional) = 64 ug ml-1 Antibacterial activity against methicillin-resistant Staphylococcus aureus clinical isolate 1 ChEMBL. 17960927
MIC (functional) > 64 ug ml-1 Antibacterial activity against methicillin-resistant Staphylococcus aureus clinical isolate 2 ChEMBL. 17960927
MIC (functional) > 64 ug ml-1 Antibacterial activity against methicillin-resistant Staphylococcus aureus clinical isolate 3 ChEMBL. 17960927
MIC (functional) > 64 ug ml-1 Antibacterial activity against methicillin-resistant Staphylococcus aureus clinical isolate 4 ChEMBL. 17960927
MIC (functional) > 64 ug ml-1 Antibacterial activity against methicillin-resistant Staphylococcus aureus clinical isolate 5 ChEMBL. 17960927

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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