Detailed information for compound 1669273

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 536.729 | Formula: C30H40N4O3S
  • H donors: 3 H acceptors: 3 LogP: 4.79 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: CN[C@H](C(=O)N[C@H](C(=O)N1CSC[C@H]1C(=O)NCC(c1ccccc1)c1ccccc1)C1CCCCC1)C
  • InChi: 1S/C30H40N4O3S/c1-21(31-2)28(35)33-27(24-16-10-5-11-17-24)30(37)34-20-38-19-26(34)29(36)32-18-25(22-12-6-3-7-13-22)23-14-8-4-9-15-23/h3-4,6-9,12-15,21,24-27,31H,5,10-11,16-20H2,1-2H3,(H,32,36)(H,33,35)/t21-,26-,27-/m0/s1
  • InChiKey: VKVITVHQCQZPNY-PUUVEUEGSA-N  

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 X-linked inhibitor of apoptosis, E3 ubiquitin protein ligase Starlite/ChEMBL References
Homo sapiens MLX, MAX dimerization protein Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus max protein X Get druggable targets OG5_132269 All targets in OG5_132269
Schistosoma mansoni bhlhzip transcription factor bigmax Get druggable targets OG5_132269 All targets in OG5_132269
Brugia malayi Helix-loop-helix DNA-binding domain containing protein Get druggable targets OG5_132269 All targets in OG5_132269
Echinococcus multilocularis max protein X Get druggable targets OG5_132269 All targets in OG5_132269
Schistosoma mansoni bhlhzip transcription factor bigmax Get druggable targets OG5_132269 All targets in OG5_132269
Loa Loa (eye worm) helix-loop-helix DNA-binding domain-containing protein Get druggable targets OG5_132269 All targets in OG5_132269
Schistosoma japonicum ko:K09113 MAX-like protein X, putative Get druggable targets OG5_132269 All targets in OG5_132269

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 inhibitor of apoptosis (iap) domain family member 0.0065 0.3073 0.3073
Loa Loa (eye worm) acetylcholine receptor alpha subunit 0.0026 0.0702 0.0702
Brugia malayi Inhibitor of Apoptosis domain containing protein 0.0065 0.3073 0.3073
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0026 0.0702 0.0702
Schistosoma mansoni nAChR subunit 0.0026 0.0702 0.0702
Loa Loa (eye worm) hypothetical protein 0.0026 0.0702 0.0702
Echinococcus multilocularis neuronal acetylcholine receptor subunit alpha 4 0.0026 0.0702 0.0702
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0026 0.0702 0.0702
Brugia malayi Inhibitor of Apoptosis domain containing protein 0.0065 0.3073 0.3073
Loa Loa (eye worm) LGC-31 protein 0.0026 0.0702 0.0702
Schistosoma mansoni inhibitor of apoptosis protein 0.0065 0.3073 0.3073
Loa Loa (eye worm) hypothetical protein 0.0026 0.0702 0.0702
Loa Loa (eye worm) ACC-1 protein 0.0026 0.0702 0.0702
Echinococcus granulosus glycine receptor subunit beta 0.0026 0.0702 0.0702
Loa Loa (eye worm) hypothetical protein 0.0026 0.0702 0.0702
Loa Loa (eye worm) hypothetical protein 0.0065 0.3073 0.3073
Echinococcus multilocularis nicotinic acetylcholine receptor subunit alpha 8 0.0026 0.0702 0.0702
Echinococcus granulosus glycine receptor subunit alpha 1 0.0026 0.0702 0.0702
Echinococcus granulosus Cys loop ligand gated ion channel subunit 0.0026 0.0702 0.0702
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0026 0.0702 0.0702
Loa Loa (eye worm) hypothetical protein 0.0026 0.0702 0.0702
Echinococcus granulosus glycine receptor subunit alpha 1 0.0026 0.0702 0.0702
Onchocerca volvulus 0.0171 0.9348 1
Brugia malayi Cation transporter family protein 0.0026 0.0702 0.0702
Schistosoma mansoni nAChR subunit 0.0026 0.0702 0.0702
Loa Loa (eye worm) glutamate-gated chloride channel alpha3A subunit 0.0026 0.0702 0.0702
Loa Loa (eye worm) hypothetical protein 0.0026 0.0702 0.0702
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.006 0.2767 0.2767
Echinococcus granulosus nAChR subunit 0.0026 0.0702 0.0702
Loa Loa (eye worm) excitatory GABA receptor EXP-1A 0.0026 0.0702 0.0702
Schistosoma mansoni nAChR subunit (ShAR1-beta-like) 0.0171 0.9348 0.9348
Loa Loa (eye worm) hypothetical protein 0.0171 0.9348 0.9348
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.006 0.2767 0.5
Echinococcus granulosus neuronal acetylcholine receptor subunit alpha 4 0.0026 0.0702 0.0702
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0026 0.0702 0.0702
Echinococcus multilocularis max protein X 0.0182 1 1
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0026 0.0702 0.0702
Loa Loa (eye worm) hypothetical protein 0.0026 0.0702 0.0702
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative 0.0026 0.0702 0.0702
Loa Loa (eye worm) hypothetical protein 0.0026 0.0702 0.0702
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit 0.0026 0.0702 0.0702
Schistosoma mansoni nAChR subunit 0.0026 0.0702 0.0702
Loa Loa (eye worm) ligand-Gated ion Channel family member 0.0026 0.0702 0.0702
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.006 0.2767 0.5
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0026 0.0702 0.0702
Echinococcus granulosus max protein X 0.0182 1 1
Entamoeba histolytica hypothetical protein 0.0014 0 0.5
Onchocerca volvulus Deterin homolog 0.0065 0.3073 0.3287
Schistosoma mansoni nAChR subunit 0.0026 0.0702 0.0702
Schistosoma mansoni bhlhzip transcription factor bigmax 0.0182 1 1
Onchocerca volvulus 0.0171 0.9348 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.0702 0.0702
Loa Loa (eye worm) hypothetical protein 0.0026 0.0702 0.0702
Echinococcus granulosus inhibitor of apoptosis protein 0.0065 0.3073 0.3073
Echinococcus granulosus acetylcholine receptor subunit beta 1 0.0026 0.0702 0.0702
Loa Loa (eye worm) hypothetical protein 0.0026 0.0702 0.0702
Schistosoma mansoni nAChR subunit (ShAR1-beta2-like) 0.0026 0.0702 0.0702
Schistosoma mansoni nAChR subunit 0.0026 0.0702 0.0702
Schistosoma mansoni nAChR subunit (ShAR1-alpha-like) 0.0171 0.9348 0.9348
Echinococcus granulosus nicotinic acetylcholine receptor subunit alpha 8 0.0026 0.0702 0.0702
Echinococcus granulosus glycine receptor subunit alpha 1 0.0026 0.0702 0.0702
Brugia malayi Hypothetical glycine receptor like protein T20B12.9 in chromosome III 0.0026 0.0702 0.0702
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.006 0.2767 0.2767
Loa Loa (eye worm) nicotinic acetylcholine receptor non-alpha subunit 0.0026 0.0702 0.0702
Echinococcus granulosus glycine receptor subunit beta 0.0026 0.0702 0.0702
Loa Loa (eye worm) hypothetical protein 0.0159 0.8646 0.8646
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0026 0.0702 0.0702
Echinococcus multilocularis acetylcholine receptor subunit beta 1 0.0026 0.0702 0.0702
Schistosoma mansoni nAChR subunit 0.0026 0.0702 0.0702
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit 0.0026 0.0702 0.0702
Schistosoma mansoni nAChR subunit 0.0026 0.0702 0.0702
Loa Loa (eye worm) hypothetical protein 0.0065 0.3073 0.3073
Loa Loa (eye worm) hypothetical protein 0.0171 0.9348 0.9348
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0026 0.0702 0.0702
Loa Loa (eye worm) hypothetical protein 0.0026 0.0702 0.0702
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit 0.0026 0.0702 0.0702
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0026 0.0702 0.0702
Brugia malayi gamma-aminobutyric-acid receptor beta subunit precursor 0.0026 0.0702 0.0702
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.2767 0.2767
Loa Loa (eye worm) cytochrome P450 family protein 0.0022 0.0516 0.0516
Brugia malayi acetylcholine receptor, alpha-type subunit unc-38 precursor 0.0026 0.0702 0.0702
Loa Loa (eye worm) hypothetical protein 0.0026 0.0702 0.0702
Brugia malayi excitatory GABA receptor EXP-1A 0.0026 0.0702 0.0702
Echinococcus multilocularis glycine receptor subunit beta 0.0026 0.0702 0.0702
Echinococcus multilocularis Cys loop ligand gated ion channel subunit 0.0026 0.0702 0.0702
Onchocerca volvulus 0.0026 0.0702 0.0751
Echinococcus multilocularis nicotinic acetylcholine receptor beta 1 subunit 0.0026 0.0702 0.0702
Onchocerca volvulus 0.0171 0.9348 1
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0026 0.0702 0.0702
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.2767 0.5
Onchocerca volvulus 0.0026 0.0702 0.0751
Brugia malayi Cytochrome P450 family protein 0.0022 0.0516 0.0516
Loa Loa (eye worm) hypothetical protein 0.0026 0.0702 0.0702
Echinococcus granulosus nicotinic acetylcholine receptor subunit type 0.0026 0.0702 0.0702
Brugia malayi acetylcholine receptor protein, alpha-like chain, putative 0.0026 0.0702 0.0702
Brugia malayi Cation transporter family protein 0.0026 0.0702 0.0702
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.2767 0.5
Brugia malayi nicotinic acetylcholine receptor beta-1 chain precursor 0.0026 0.0702 0.0702
Loa Loa (eye worm) hypothetical protein 0.0026 0.0702 0.0702
Schistosoma mansoni hypothetical protein 0.0065 0.3073 0.3073
Loa Loa (eye worm) hypothetical protein 0.0026 0.0702 0.0702
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit 0.0026 0.0702 0.0702
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0026 0.0702 0.0702
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0026 0.0702 0.0702
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.2767 0.5
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit 0.0026 0.0702 0.0702
Schistosoma mansoni bhlhzip transcription factor bigmax 0.0182 1 1
Echinococcus multilocularis baculoviral IAP repeat containing protein 0.0065 0.3073 0.3073
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0026 0.0702 0.0702
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0026 0.0702 0.0702
Echinococcus granulosus nicotinic acetylcholine receptor beta 1 subunit 0.0026 0.0702 0.0702
Loa Loa (eye worm) hypothetical protein 0.0026 0.0702 0.0702
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.2767 0.2767
Loa Loa (eye worm) ACC-1 protein 0.0026 0.0702 0.0702
Echinococcus granulosus baculoviral IAP repeat containing protein 0.0065 0.3073 0.3073
Loa Loa (eye worm) hypothetical protein 0.0026 0.0702 0.0702
Onchocerca volvulus Putative nachr subunit 0.0026 0.0702 0.0751
Onchocerca volvulus 0.0065 0.3073 0.3287
Onchocerca volvulus 0.0026 0.0702 0.0751
Loa Loa (eye worm) helix-loop-helix DNA-binding domain-containing protein 0.0182 1 1
Toxoplasma gondii aldehyde dehydrogenase 0.006 0.2767 0.5
Echinococcus multilocularis inhibitor of apoptosis protein 0.0065 0.3073 0.3073
Echinococcus multilocularis nAChR subunit 0.0026 0.0702 0.0702
Brugia malayi Cation transporter family protein 0.0171 0.9348 0.9348
Brugia malayi acetylcholine receptor alpha subunit precursor, putative 0.0026 0.0702 0.0702
Echinococcus multilocularis glycine receptor subunit beta 0.0026 0.0702 0.0702
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0026 0.0702 0.0702

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.03 uM Displacement of 5-FAM-conjugated AVP-diPhe-FAM from MLXBIR3SG after 30 mins by fluorescence polarization-based competition assay ChEMBL. 22413863
Ki (binding) = 0.19 uM Displacement of 5-FAM-conjugated AVP-diPhe-FAM from XIAP BIR3 domain after 30 mins by fluorescence polarization-based competition assay ChEMBL. 22413863

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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