Detailed information for compound 930515

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 536.691 | Formula: C24H40N8O4S
  • H donors: 7 H acceptors: 4 LogP: -0.38 Rotable bonds: 22
    Rule of 5 violations (Lipinski): 3
  • SMILES: NCCCC[C@@H](C(=O)N[C@H](C(=O)N)CCSC)NC(=O)[C@@H](NC(=O)c1ccccc1)CCCNC(=N)N
  • InChi: 1S/C24H40N8O4S/c1-37-15-12-17(20(26)33)30-22(35)18(10-5-6-13-25)32-23(36)19(11-7-14-29-24(27)28)31-21(34)16-8-3-2-4-9-16/h2-4,8-9,17-19H,5-7,10-15,25H2,1H3,(H2,26,33)(H,30,35)(H,31,34)(H,32,36)(H4,27,28,29)/t17-,18-,19-/m0/s1
  • InChiKey: GQNHWXHRJPDUQJ-FHWLQOOXSA-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
Echinococcus multilocularis sodium and chloride dependent glycine 0.1243 0.1623 0.1613
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0074 0.0011 0.5
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.1243 0.1623 0.1613
Loa Loa (eye worm) hypothetical protein 0.0472 0.0561 0.0561
Schistosoma mansoni sodium-dependent amino acid transporter 0.1243 0.1623 0.1613
Brugia malayi Sodium:neurotransmitter symporter family protein 0.1243 0.1623 0.1613
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.1243 0.1623 0.1613
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0074 0.0011 0.5
Loa Loa (eye worm) serotonin transporter b 0.7323 1 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0214 0.0204 0.0204
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0074 0.0011 0.5
Echinococcus granulosus sodium and chloride dependent glycine 0.1243 0.1623 0.1613
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.1243 0.1623 0.1613
Trypanosoma cruzi cytochrome P450, putative 0.011 0.0061 1
Echinococcus granulosus serotonin transporter 0.7323 1 1
Onchocerca volvulus 0.7323 1 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.007 0.0007 0.5
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0074 0.0011 0.5
Echinococcus granulosus uncharacterized sodium dependent transporter 0.1243 0.1623 0.1613
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.1243 0.1623 1
Echinococcus granulosus sodium dependent neurotransmitter transporter 0.1243 0.1623 0.1613
Toxoplasma gondii hypothetical protein 0.1243 0.1623 1
Brugia malayi Sodium:neurotransmitter symporter family protein 0.1243 0.1623 0.1613
Plasmodium falciparum transporter, putative 0.1243 0.1623 0.5
Mycobacterium leprae putative cytochrome p450 0.0074 0.0011 0.5
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0074 0.0011 0.5
Brugia malayi Cytochrome P450 family protein 0.011 0.0061 0.005
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0075 0.0014 0.0002
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0074 0.0011 0.5
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.011 0.0061 1
Loa Loa (eye worm) hypothetical protein 0.7323 1 1
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0074 0.0011 0.5
Brugia malayi Sodium:neurotransmitter symporter family protein 0.1243 0.1623 0.1613
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0075 0.0014 0.0002
Loa Loa (eye worm) cytochrome P450 0.0074 0.0011 0.0011
Echinococcus multilocularis serotonin transporter 0.7323 1 1
Schistosoma mansoni sodium/chloride dependent transporter 0.1243 0.1623 0.1613
Plasmodium vivax amine transporter, putative 0.1243 0.1623 0.5
Trypanosoma cruzi cytochrome P450, putative 0.011 0.0061 1
Brugia malayi Cytochrome P450 family protein 0.011 0.0061 0.005
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.1243 0.1623 0.1613
Loa Loa (eye worm) hypothetical protein 0.1243 0.1623 0.1623
Mycobacterium leprae Conserved hypothetical protein 0.0074 0.0011 0.5
Plasmodium vivax hypothetical protein, conserved 0.1243 0.1623 0.5
Trypanosoma brucei cytochrome P450, putative 0.011 0.0061 1
Loa Loa (eye worm) CYP4Cod1 0.011 0.0061 0.0061
Treponema pallidum sodium- and chloride- dependent transporter 0.7323 1 0.5
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0074 0.0011 0.5
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.1243 0.1623 1
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0074 0.0011 0.5
Echinococcus granulosus uncharacterized sodium dependent transporter 0.1243 0.1623 0.1613
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0074 0.0011 0.5
Chlamydia trachomatis Ssodium-dependent amino acid transporter 0.1243 0.1623 0.5
Echinococcus multilocularis uncharacterized sodium dependent transporter 0.1243 0.1623 0.1613
Loa Loa (eye worm) norepinephrine transporter 0.7323 1 1
Plasmodium falciparum amino acid transporter, putative 0.1243 0.1623 0.5
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0074 0.0011 0.5
Loa Loa (eye worm) hypothetical protein 0.7323 1 1
Schistosoma mansoni voltage-gated potassium channel 0.0082 0.0023 0.0012
Loa Loa (eye worm) hypothetical protein 0.0472 0.0561 0.0561
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.1243 0.1623 0.1613
Brugia malayi Cytochrome P450 family protein 0.0214 0.0204 0.0193
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0074 0.0011 0.5
Echinococcus multilocularis sodium dependent neurotransmitter transporter 0.1243 0.1623 0.1613
Echinococcus granulosus sodium and chloride dependent glycine 0.1243 0.1623 0.1613
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0074 0.0011 0.5
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0074 0.0011 0.5
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0074 0.0011 0.5
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0074 0.0011 0.5
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0074 0.0011 0.5
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.1243 0.1623 0.1613
Loa Loa (eye worm) hypothetical protein 0.1243 0.1623 0.1623
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.7323 1 1
Loa Loa (eye worm) hypothetical protein 0.1243 0.1623 0.1623
Toxoplasma gondii hypothetical protein 0.1243 0.1623 1
Loa Loa (eye worm) hypothetical protein 0.1243 0.1623 0.1623
Loa Loa (eye worm) hypothetical protein 0.1243 0.1623 0.1623
Loa Loa (eye worm) cytochrome P450 family protein 0.011 0.0061 0.0061
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.1243 0.1623 0.1613
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.1243 0.1623 1
Loa Loa (eye worm) solute carrier family 6 member 4 0.7323 1 1
Leishmania major cytochrome p450-like protein 0.011 0.0061 1
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0075 0.0014 0.0002
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.1243 0.1623 0.1613
Echinococcus multilocularis sodium:chloride dependent neurotransmitter 0.1243 0.1623 0.1613
Schistosoma mansoni sodium/chloride dependent transporter 0.7323 1 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.007 0.0007 0.5
Loa Loa (eye worm) hypothetical protein 0.1243 0.1623 0.1623
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0075 0.0014 0.0014
Schistosoma mansoni voltage-gated potassium channel 0.0082 0.0023 0.0012
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0074 0.0011 0.5
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0074 0.0011 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.011 0.0061 0.0061
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0074 0.0011 0.5
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.1243 0.1623 0.1623
Brugia malayi Sodium:neurotransmitter symporter family protein 1, putative 0.1243 0.1623 0.1613
Echinococcus multilocularis sodium and chloride dependent glycine 0.1243 0.1623 0.1613
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.1243 0.1623 0.1623
Brugia malayi hypothetical protein 0.1243 0.1623 0.1613
Echinococcus granulosus sodium:chloride dependent neurotransmitter 0.1243 0.1623 0.1613
Loa Loa (eye worm) hypothetical protein 0.7323 1 1
Schistosoma mansoni sodium/chloride dependent transporter 0.1243 0.1623 0.1613
Loa Loa (eye worm) hypothetical protein 0.1243 0.1623 0.1623

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 47.5 uM Inhibition of Dengue virus serotype 2 NS2B-NS3 protease by homogeneous fluorimetric assay ChEMBL. 25221663
Inhibition (binding) = 6.2 % Inhibition of thrombin (unknown origin) at 25 uM by homogeneous fluorimetric assay ChEMBL. 25221663
Inhibition (binding) = 11.8 % Inhibition of West Nile virus serotype 2 NS2B-NS3 protease at 50 uM by homogeneous fluorimetric assay ChEMBL. 25221663
Inhibition (binding) = 45 % Inhibition of Dengue virus serotype 2 NS2B-NS3 protease at 50 uM by homogeneous fluorimetric assay ChEMBL. 25221663

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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