Detailed information for compound 2108309

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 366.455 | Formula: C18H30N4O4
  • H donors: 1 H acceptors: 3 LogP: 2.51 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC1CCN(CC1)c1nc(OC)c(c(n1)OC)NC(=O)CC(C)(C)C
  • InChi: 1S/C18H30N4O4/c1-18(2,3)11-13(23)19-14-15(25-5)20-17(21-16(14)26-6)22-9-7-12(24-4)8-10-22/h12H,7-11H2,1-6H3,(H,19,23)
  • InChiKey: XHJMCIALHJMEBB-UHFFFAOYSA-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
Rattus norvegicus Potassium voltage-gated channel subfamily KQT member 4 Starlite/ChEMBL References
Homo sapiens potassium voltage-gated channel, KQT-like subfamily, member 3 Starlite/ChEMBL References
Homo sapiens potassium voltage-gated channel, KQT-like subfamily, member 5 References
Homo sapiens potassium voltage-gated channel, KQT-like subfamily, member 4 Starlite/ChEMBL References
Homo sapiens potassium voltage-gated channel, KQT-like subfamily, member 2 References
Rattus norvegicus Potassium voltage-gated channel subfamily KQT member 2/member 3 References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Voltage-gated potassium channel, KCNQ (Kv7-like) alpha-subunit. C. elegans kqt-1 ortholog Get druggable targets OG5_129255 All targets in OG5_129255
Echinococcus granulosus potassium voltage gated channel subfamily KQT Get druggable targets OG5_129255 All targets in OG5_129255
Loa Loa (eye worm) potassium voltage-gated channel subfamily Q member 5 Get druggable targets OG5_129255 All targets in OG5_129255
Echinococcus granulosus potassium channel KvQLT family member kqt 1 Get druggable targets OG5_129255 All targets in OG5_129255
Schistosoma mansoni voltage-gated potassium channel KCNQ Get druggable targets OG5_129255 All targets in OG5_129255
Schistosoma japonicum ko:K04927 potassium voltage-gated channel, KQT-like subfamily, member 2, putative Get druggable targets OG5_129255 All targets in OG5_129255
Echinococcus multilocularis potassium voltage gated channel subfamily KQT Get druggable targets OG5_129255 All targets in OG5_129255
Loa Loa (eye worm) voltage-gated potassium channel Get druggable targets OG5_129255 All targets in OG5_129255
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129255 All targets in OG5_129255
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129255 All targets in OG5_129255
Echinococcus multilocularis potassium voltage gated channel subfamily KQT Get druggable targets OG5_129255 All targets in OG5_129255
Schistosoma japonicum ko:K05324 potassium voltage-gated channel, KQT-like subfamily, invertebrate, putative Get druggable targets OG5_129255 All targets in OG5_129255

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Leishmania mexicana hypothetical protein, conserved Potassium voltage-gated channel subfamily KQT member 4   168 aa 137 aa 24.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus potassium channel KvQLT family member kqt 1 0.1291 1 0.5
Echinococcus multilocularis potassium voltage gated channel subfamily KQT 0.1291 1 0.5
Schistosoma mansoni voltage-gated potassium channel KCNQ 0.1291 1 0.5
Loa Loa (eye worm) voltage-gated potassium channel 0.1275 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 84 % Activation of human Kv7.1/KCNE1 expressed in CHOK1 cells assessed as increase in current amplitude relative to control ChEMBL. 25987375
Activity (binding) = 161 % Activation of rat Kv7.4 expressed in CHOK1 cells assessed as increase in current amplitude relative to control ChEMBL. 25987375
Activity (binding) = 163 % Activation of human Kv7.4 expressed in CHOK1 cells assessed as increase in current amplitude relative to control ChEMBL. 25987375
Activity (binding) = 237 % Activation of rat Kv7.2/7.3 expressed in CHOK1 cells assessed as increase in current amplitude relative to control ChEMBL. 25987375
Activity (binding) = 246 % Activation of human Kv7.3/7.5 expressed in CHOK1 cells assessed as increase in current amplitude relative to control ChEMBL. 25987375
Activity (binding) = 265 % Activation of human Kv7.2/7.3 expressed in CHOK1 cells assessed as increase in current amplitude relative to control ChEMBL. 25987375
CL (ADMET) = 15.6 ml/min.kg Intrinsic clearance in human liver microsomes measured over 1 hr in presence of NADPH regenerating system ChEMBL. 25987375
EC50 (binding) = 294 nM Activation of rat Kv7.2/7.3 expressed in CHOK1 cells ChEMBL. 25987375
EC50 (binding) = 334 nM Activation of human Kv7.2/7.3 expressed in CHOK1 cells ChEMBL. 25987375
EC50 (binding) = 376 nM Activation of rat Kv7.4 expressed in CHOK1 cells ChEMBL. 25987375
EC50 (binding) = 588 nM Activation of human Kv7.3/7.5 expressed in CHOK1 cells ChEMBL. 25987375
EC50 (binding) = 625 nM Activation of human Kv7.4 expressed in CHOK1 cells ChEMBL. 25987375
EC50 (binding) > 100000 nM Activation of human Kv7.1/KCNE1 expressed in CHOK1 cells ChEMBL. 25987375
max activation (binding) = 147 % Activation of human Kv7.2/7.3 expressed in CHOK1 cells ChEMBL. 25987375

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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