Detailed information for compound 1407066

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 416.577 | Formula: C23H32N2O3S
  • H donors: 1 H acceptors: 1 LogP: 3.72 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(NCC(c1cccs1)N1CCOCC1)CCOc1ccc(cc1)C(C)(C)C
  • InChi: 1S/C23H32N2O3S/c1-23(2,3)18-6-8-19(9-7-18)28-13-10-22(26)24-17-20(21-5-4-16-29-21)25-11-14-27-15-12-25/h4-9,16,20H,10-15,17H2,1-3H3,(H,24,26)
  • InChiKey: CRTUQWGGZDTMTH-UHFFFAOYSA-N  


Substructure search Similarity search

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 geminin, DNA replication inhibitor Starlite/ChEMBL No references
Rattus norvegicus Voltage-gated potassium channel subunit Kv7.2 Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus potassium voltage gated channel subfamily KQT 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
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
Schistosoma japonicum ko:K04927 potassium voltage-gated channel, KQT-like subfamily, member 2, putative 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
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
Schistosoma japonicum ko:K05324 potassium voltage-gated channel, KQT-like subfamily, invertebrate, putative 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
Echinococcus multilocularis potassium voltage gated channel subfamily KQT 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) hypothetical protein 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
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis expressed conserved protein 0.0173 0.8222 0.8217
Echinococcus granulosus potassium voltage gated channel subfamily KQT 0.0078 0.2893 0.2873
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0035 0.0465 0.0438
Onchocerca volvulus 0.0027 0.0028 0.5
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0035 0.0465 0.0438
Entamoeba histolytica hypothetical protein 0.0036 0.0537 0.5
Entamoeba histolytica hypothetical protein 0.0036 0.0537 0.5
Onchocerca volvulus 0.0027 0.0028 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0075 0.2742 0.3297
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0027 0.0028 0.0034
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.011 0.4704 0.5681
Loa Loa (eye worm) hypothetical protein 0.011 0.4704 0.5811
Schistosoma mansoni hypothetical protein 0.0035 0.0465 0.0438
Schistosoma mansoni hypothetical protein 0.0036 0.0537 0.0511
Loa Loa (eye worm) hypothetical protein 0.0078 0.2893 0.3573
Brugia malayi Voltage-gated potassium channel, KCNQ (Kv7-like) alpha-subunit. C. elegans kqt-1 ortholog 0.0174 0.8259 1
Echinococcus multilocularis GPCR, family 2 0.0035 0.0465 0.0438
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0035 0.0465 0.0438
Schistosoma mansoni hypothetical protein 0.0035 0.0465 0.0438
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0035 0.0465 0.0531
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0036 0.0537 0.0511
Schistosoma mansoni hypothetical protein 0.0075 0.2742 0.2722
Loa Loa (eye worm) hypothetical protein 0.0075 0.2742 0.3387
Entamoeba histolytica hypothetical protein 0.0036 0.0537 0.5
Echinococcus multilocularis potassium voltage gated channel subfamily KQT 0.0078 0.2893 0.2873
Brugia malayi Latrophilin receptor protein 2 0.0035 0.0465 0.0531
Loa Loa (eye worm) potassium voltage-gated channel subfamily Q member 5 0.0078 0.2893 0.3573
Echinococcus granulosus GPCR family 2 0.0035 0.0465 0.0438
Schistosoma mansoni hypothetical protein 0.0035 0.0465 0.0438
Loa Loa (eye worm) hypothetical protein 0.0078 0.2893 0.3573
Loa Loa (eye worm) pigment dispersing factor receptor c 0.011 0.4704 0.5811
Brugia malayi hypothetical protein 0.0036 0.0537 0.0619
Schistosoma mansoni transcription factor LCR-F1 0.0036 0.0537 0.0511
Echinococcus granulosus potassium channel KvQLT family member kqt 1 0.0174 0.8259 0.8255
Loa Loa (eye worm) hypothetical protein 0.0027 0.0028 0.0034
Echinococcus granulosus expressed conserved protein 0.0173 0.8222 0.8217
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0035 0.0465 0.0438
Loa Loa (eye worm) hypothetical protein 0.0035 0.0465 0.0575
Entamoeba histolytica hypothetical protein 0.0036 0.0537 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.011 0.4704 0.5681
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0036 0.0537 0.0511
Loa Loa (eye worm) voltage-gated potassium channel 0.0171 0.8095 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0035 0.0465 0.0575
Echinococcus multilocularis potassium voltage gated channel subfamily KQT 0.0174 0.8259 0.8255
Schistosoma mansoni hypothetical protein 0.0035 0.0465 0.0438
Loa Loa (eye worm) intermediate filament protein 0.0027 0.0028 0.0034
Schistosoma mansoni voltage-gated potassium channel KCNQ 0.0174 0.8259 0.8255

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 1.97 um PUBCHEM_BIOASSAY: Mode of action assay-Automated electrophysiology assay of compounds that potentiate KCNQ2 potassium channel. (Class of assay: confirmatory) [Related pubchem assays: 2258 (Summary assay for the KCNQ2 potentiators.), 2558 (Automated patch clamp assay for KCNQ2 mutant W236L cell line with 936 test compounds, and 91 are found active.), 2239 (Primary HTS assay for KCNQ2 potentiators with 305606 compounds tested, and 1644 are found to be active.), 2287 (Confirmatory screen assay in duplicate for 1189 compounds identified through HTS, and 804 are found active.)] ChEMBL. No reference
Potency (functional) 0.1032 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10.4179 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 10.4179 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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

No literature references available for this target.

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