Detailed information for compound 936213

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 716.863 | Formula: C35H49FN6O7S
  • H donors: 3 H acceptors: 5 LogP: 4.1 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: CNC[C@@H](N1C[C@@H](C)[C@@H](OCCCC[C@@H](Oc2c(C1=O)cc(cc2)NC(=O)Nc1c(C)noc1C)C)CN(S(=O)(=O)c1ccc(cc1)F)C)C
  • InChi: 1S/C35H49FN6O7S/c1-22-20-42(23(2)19-37-6)34(43)30-18-28(38-35(44)39-33-25(4)40-49-26(33)5)13-16-31(30)48-24(3)10-8-9-17-47-32(22)21-41(7)50(45,46)29-14-11-27(36)12-15-29/h11-16,18,22-24,32,37H,8-10,17,19-21H2,1-7H3,(H2,38,39,44)/t22-,23+,24+,32+/m1/s1
  • InChiKey: BZAPQTDHOXXFGI-LJUIALDASA-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
Loa Loa (eye worm) hypothetical protein 0.0319 0.0737 0.0737
Loa Loa (eye worm) hypothetical protein 0.08 0.4281 0.4281
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0314 0.07 0.0197
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0319 0.0737 0.0473
Echinococcus granulosus integrin beta 2 0.1238 0.7504 1
Loa Loa (eye worm) hypothetical protein 0.0319 0.0737 0.0737
Brugia malayi acetylcholine receptor protein, alpha-like chain, putative 0.0319 0.0737 0.0473
Echinococcus granulosus integrin alpha 3 0.0505 0.2106 0.2223
Loa Loa (eye worm) hypothetical protein 0.0319 0.0737 0.0737
Echinococcus granulosus glycine receptor subunit alpha 1 0.0319 0.0737 0.025
Echinococcus multilocularis glycine receptor subunit beta 0.0319 0.0737 0.025
Echinococcus multilocularis Cys loop ligand gated ion channel subunit 0.0319 0.0737 0.025
Loa Loa (eye worm) hypothetical protein 0.0319 0.0737 0.0737
Loa Loa (eye worm) cyclic AMP specific phosphodiesterase PDE4D5A 0.0314 0.07 0.07
Loa Loa (eye worm) hypothetical protein 0.0837 0.4554 0.4554
Loa Loa (eye worm) hypothetical protein 0.0537 0.2341 0.2341
Loa Loa (eye worm) hypothetical protein 0.0319 0.0737 0.0737
Schistosoma mansoni nAChR subunit 0.0319 0.0737 0.0343
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit 0.0837 0.4554 0.575
Schistosoma mansoni nAChR subunit 0.0319 0.0737 0.0343
Loa Loa (eye worm) hypothetical protein 0.0319 0.0737 0.0737
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0319 0.0737 0.0473
Echinococcus granulosus neuronal acetylcholine receptor subunit alpha 4 0.0319 0.0737 0.025
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.0379 0.118 0.1221
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0319 0.0737 0.0343
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.0865 0.4761 0.4612
Schistosoma mansoni nAChR subunit 0.0319 0.0737 0.0343
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0379 0.118 0.5
Brugia malayi Cation transporter family protein 0.0319 0.0737 0.0473
Echinococcus granulosus nicotinic acetylcholine receptor subunit alpha 8 0.0837 0.4554 0.575
Loa Loa (eye worm) nicotinic acetylcholine receptor non-alpha subunit 0.0319 0.0737 0.0737
Loa Loa (eye worm) hypothetical protein 0.0319 0.0737 0.0737
Loa Loa (eye worm) hypothetical protein 0.0319 0.0737 0.0737
Schistosoma mansoni calcium-activated potassium channel 0.0834 0.4529 0.7848
Loa Loa (eye worm) hypothetical protein 0.0319 0.0737 0.0737
Echinococcus granulosus glycine receptor subunit beta 0.0319 0.0737 0.025
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0319 0.0737 0.0473
Loa Loa (eye worm) hypothetical protein 0.0319 0.0737 0.0737
Echinococcus granulosus nicotinic acetylcholine receptor beta 1 subunit 0.0319 0.0737 0.025
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0319 0.0737 0.0343
Loa Loa (eye worm) hypothetical protein 0.0308 0.066 0.066
Echinococcus granulosus nAChR subunit 0.0319 0.0737 0.025
Brugia malayi nicotinic acetylcholine receptor beta-1 chain precursor 0.0319 0.0737 0.0473
Loa Loa (eye worm) integrin alpha pat-2 0.0906 0.5059 0.5059
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0319 0.0737 0.0473
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0319 0.0737 0.0343
Brugia malayi Cation transporter family protein 0.0684 0.3424 0.3237
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0319 0.0737 0.0473
Loa Loa (eye worm) ACC-1 protein 0.0319 0.0737 0.0737
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit 0.0837 0.4554 0.575
Echinococcus multilocularis integrin beta 2 0.1238 0.7504 1
Brugia malayi Integrin alpha pat-2 precursor 0.0658 0.3238 0.3045
Loa Loa (eye worm) hypothetical protein 0.0517 0.2196 0.2196
Loa Loa (eye worm) hypothetical protein 0.0363 0.1064 0.1064
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative 0.0837 0.4554 0.4399
Schistosoma mansoni integrin alpha 0.0658 0.3238 0.5294
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0379 0.118 0.0889
Loa Loa (eye worm) hypothetical protein 0.0319 0.0737 0.0737
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0319 0.0737 0.025
Loa Loa (eye worm) glutamate-gated chloride channel alpha3A subunit 0.0319 0.0737 0.0737
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0319 0.0737 0.0473
Brugia malayi Probable 3',5'-cyclic phosphodiesterase R153.1, putative 0.0314 0.07 0.0435
Schistosoma mansoni nAChR subunit 0.0319 0.0737 0.0343
Loa Loa (eye worm) hypothetical protein 0.0319 0.0737 0.0737
Brugia malayi acetylcholine receptor, alpha-type subunit unc-38 precursor 0.0319 0.0737 0.0473
Echinococcus multilocularis glycine receptor subunit beta 0.0319 0.0737 0.025
Onchocerca volvulus 0.0684 0.3424 0.704
Brugia malayi Hypothetical glycine receptor like protein T20B12.9 in chromosome III 0.0319 0.0737 0.0473
Brugia malayi gamma-aminobutyric-acid receptor beta subunit precursor 0.0319 0.0737 0.0473
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0314 0.07 0.0197
Giardia lamblia CAMP-specific 3,5-cyclic phosphodiesterase 4B 0.0379 0.118 0.5
Loa Loa (eye worm) hypothetical protein 0.0865 0.4761 0.4761
Schistosoma mansoni integrin beta subunit 0.0981 0.5616 1
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0379 0.118 0.0889
Loa Loa (eye worm) integrin beta-2 0.1577 1 1
Loa Loa (eye worm) hypothetical protein 0.0277 0.0427 0.0427
Loa Loa (eye worm) hypothetical protein 0.0319 0.0737 0.0737
Loa Loa (eye worm) kelch domain-containing protein family protein 0.0256 0.0277 0.0277
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit 0.0837 0.4554 0.575
Echinococcus granulosus glycine receptor subunit alpha 1 0.0319 0.0737 0.025
Loa Loa (eye worm) hypothetical protein 0.0319 0.0737 0.0737
Echinococcus granulosus glycine receptor subunit beta 0.0319 0.0737 0.025
Schistosoma mansoni calcium-activated potassium channel 0.0585 0.2697 0.4224
Loa Loa (eye worm) ACC-1 protein 0.0319 0.0737 0.0737
Schistosoma mansoni nAChR subunit 0.0319 0.0737 0.0343
Schistosoma mansoni nAChR subunit (ShAR1-beta-like) 0.0684 0.3424 0.5662
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0319 0.0737 0.025
Echinococcus granulosus nicotinic acetylcholine receptor subunit type 0.0319 0.0737 0.025
Loa Loa (eye worm) LGC-31 protein 0.0319 0.0737 0.0737
Echinococcus granulosus small conductance calcium activated potassium 0.0834 0.4529 0.5714
Loa Loa (eye worm) hypothetical protein 0.0684 0.3424 0.3424
Echinococcus granulosus Cys loop ligand gated ion channel subunit 0.0319 0.0737 0.025
Loa Loa (eye worm) hypothetical protein 0.0256 0.0277 0.0277
Loa Loa (eye worm) ligand-Gated ion Channel family member 0.0319 0.0737 0.0737
Schistosoma mansoni hypothetical protein 0.0834 0.4529 0.7848
Brugia malayi Cation transporter family protein 0.0319 0.0737 0.0473
Schistosoma mansoni nAChR subunit (ShAR1-alpha-like) 0.0684 0.3424 0.5662
Loa Loa (eye worm) hypothetical protein 0.0389 0.1252 0.1252
Loa Loa (eye worm) hypothetical protein 0.0379 0.118 0.118
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit 0.0837 0.4554 0.4554
Schistosoma mansoni nAChR subunit 0.0319 0.0737 0.0343
Loa Loa (eye worm) acetylcholine receptor alpha subunit 0.0319 0.0737 0.0737
Onchocerca volvulus Putative nachr subunit 0.0837 0.4554 1
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0319 0.0737 0.0473
Echinococcus multilocularis neuronal acetylcholine receptor subunit alpha 4 0.0319 0.0737 0.025
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0319 0.0737 0.0473
Loa Loa (eye worm) hypothetical protein 0.0834 0.4529 0.4529
Echinococcus multilocularis nAChR subunit 0.0319 0.0737 0.025
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0319 0.0737 0.025
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0379 0.118 0.0889
Onchocerca volvulus 0.0684 0.3424 0.704
Echinococcus multilocularis nicotinic acetylcholine receptor beta 1 subunit 0.0319 0.0737 0.025
Loa Loa (eye worm) hypothetical protein 0.0684 0.3424 0.3424
Loa Loa (eye worm) hypothetical protein 0.0319 0.0737 0.0737
Brugia malayi excitatory GABA receptor EXP-1A 0.0319 0.0737 0.0473
Brugia malayi acetylcholine receptor alpha subunit precursor, putative 0.0319 0.0737 0.0473
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0379 0.118 0.0889
Onchocerca volvulus 0.0684 0.3424 0.704
Loa Loa (eye worm) hypothetical protein 0.0319 0.0737 0.0737
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0319 0.0737 0.0473
Loa Loa (eye worm) excitatory GABA receptor EXP-1A 0.0319 0.0737 0.0737
Schistosoma mansoni nAChR subunit (ShAR1-beta2-like) 0.0319 0.0737 0.0343
Echinococcus multilocularis nicotinic acetylcholine receptor subunit alpha 8 0.0837 0.4554 0.575
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit 0.0837 0.4554 0.575
Echinococcus multilocularis integrin alpha 3 0.0505 0.2106 0.2223
Echinococcus granulosus acetylcholine receptor subunit beta 1 0.0319 0.0737 0.025
Echinococcus multilocularis small conductance calcium activated potassium 0.0834 0.4529 0.5714
Schistosoma mansoni nAChR subunit 0.0319 0.0737 0.0343
Echinococcus granulosus glycine receptor subunit alpha 1 0.0319 0.0737 0.025
Echinococcus multilocularis acetylcholine receptor subunit beta 1 0.0319 0.0737 0.025
Brugia malayi Integrin alpha cytoplasmic region family protein 0.0389 0.1252 0.1003

Activities

No activities found for this compound.

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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