Detailed information for compound 182633

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 575.642 | Formula: C29H32F3N3O4S
  • H donors: 1 H acceptors: 2 LogP: 5.8 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(O/C(=C/1\C(=NC(=S)N(C1c1ccccc1C(F)(F)F)C(=O)OC1CCN(CC1)Cc1ccccc1)C)/O)C
  • InChi: 1S/C29H32F3N3O4S/c1-18(2)38-26(36)24-19(3)33-27(40)35(25(24)22-11-7-8-12-23(22)29(30,31)32)28(37)39-21-13-15-34(16-14-21)17-20-9-5-4-6-10-20/h4-12,18,21,25,36H,13-17H2,1-3H3/b26-24+
  • InChiKey: LURXIMFKURDUPV-SHHOIMCASA-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
Echinococcus granulosus expressed conserved protein 0.0099 0.5825 0.5102
Brugia malayi eukaryotic initiation factor 4A 0.0128 0.8127 0.9966
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0055 0.2269 0.2783
Giardia lamblia Translation initiation factor eIF-4A, putative 0.0128 0.8127 1
Trypanosoma cruzi cytochrome P450, putative 0.0046 0.1497 0.1842
Echinococcus multilocularis Niemann Pick C1 protein 0.0151 1 1
Echinococcus multilocularis protein dispatched 1 0.0052 0.1993 0.0606
Loa Loa (eye worm) cytochrome P450 family protein 0.0059 0.2617 0.3209
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0046 0.1497 0.5
Echinococcus granulosus mitogen activated protein kinase 0.0055 0.2269 0.0931
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0054 0.2134 0.2617
Echinococcus granulosus eukaryotic initiation factor 4A III 0.0128 0.8127 0.7802
Schistosoma mansoni protein kinase 0.008 0.4285 0.4779
Brugia malayi Calcitonin receptor-like protein seb-1 0.0054 0.2134 0.2617
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0128 0.8127 1
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.0128 0.8127 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0046 0.1497 0.1836
Echinococcus multilocularis eukaryotic initiation factor 4A 0.0128 0.8127 0.7802
Loa Loa (eye worm) hypothetical protein 0.0056 0.2299 0.2819
Trichomonas vaginalis STE family protein kinase 0.008 0.4285 0.4224
Leishmania major eukaryotic initiation factor 4a, putative 0.0128 0.8127 1
Leishmania major cytochrome p450-like protein 0.0046 0.1497 0.1842
Trichomonas vaginalis STE family protein kinase 0.008 0.4285 0.4224
Trypanosoma brucei cytochrome P450, putative 0.0046 0.1497 0.1842
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.0128 0.8127 1
Echinococcus multilocularis expressed conserved protein 0.0099 0.5825 0.5102
Schistosoma mansoni hypothetical protein 0.0044 0.1344 0.0782
Echinococcus multilocularis mitogen activated protein kinase 3 0.0055 0.2269 0.0931
Loa Loa (eye worm) transcription factor SMAD2 0.0128 0.8154 1
Trypanosoma cruzi cytochrome P450, putative 0.0046 0.1497 0.1842
Trichomonas vaginalis CMGC family protein kinase 0.0055 0.2269 0.1193
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0128 0.8127 1
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0128 0.8127 1
Trichomonas vaginalis CMGC family protein kinase 0.0055 0.2269 0.1193
Trichomonas vaginalis CMGC family protein kinase 0.0055 0.2269 0.1193
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0055 0.2269 0.2792
Mycobacterium tuberculosis Probable cold-shock DeaD-box protein A homolog DeaD (ATP-dependent RNA helicase dead homolog) 0.0128 0.8127 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0128 0.8154 1
Echinococcus multilocularis dual specificity mitogen activated protein 0.008 0.4285 0.3296
Trypanosoma brucei Eukaryotic initiation factor 4A-1 0.0128 0.8127 1
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0055 0.2269 0.2792
Loa Loa (eye worm) hypothetical protein 0.0045 0.1476 0.181
Plasmodium vivax RNA helicase-1, putative 0.0128 0.8127 1
Echinococcus granulosus dual specificity mitogen activated protein 0.008 0.4285 0.3296
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0055 0.2269 0.2792
Loa Loa (eye worm) cytochrome P450 family protein 0.0046 0.1497 0.1836
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0128 0.8127 1
Trichomonas vaginalis STE family protein kinase 0.008 0.4285 0.4224
Loa Loa (eye worm) hypothetical protein 0.0037 0.0768 0.0942
Brugia malayi Cytochrome P450 family protein 0.0046 0.1497 0.1836
Loa Loa (eye worm) hypothetical protein 0.0106 0.6342 0.7777
Loa Loa (eye worm) hypothetical protein 0.0128 0.8127 0.9966
Echinococcus granulosus eukaryotic initiation factor 4A 0.0128 0.8127 0.7802
Brugia malayi Cytochrome P450 family protein 0.0046 0.1497 0.1836
Schistosoma mansoni hypothetical protein 0.0044 0.1344 0.0782
Trypanosoma brucei mitogen-activated protein kinase kinase 5 0.008 0.4285 0.5273
Loa Loa (eye worm) hypothetical protein 0.0054 0.2134 0.2617
Brugia malayi Cytochrome P450 family protein 0.0059 0.2617 0.3209
Leishmania major eukaryotic initiation factor 4a, putative 0.0128 0.8127 1
Loa Loa (eye worm) STE/STE7/MEK1 protein kinase 0.008 0.4285 0.5255
Echinococcus granulosus mitogen activated protein kinase 3 0.0055 0.2269 0.0931
Plasmodium falciparum eukaryotic initiation factor 4A 0.0128 0.8127 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0054 0.2134 0.2617
Treponema pallidum ATP-dependent RNA helicase 0.0128 0.8127 0.5
Brugia malayi Niemann-Pick C1 protein precursor 0.0106 0.6342 0.7777
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0055 0.2269 0.2792
Brugia malayi MH2 domain containing protein 0.0128 0.8154 1
Echinococcus multilocularis eukaryotic initiation factor 4A III 0.0128 0.8127 0.7802
Brugia malayi latrophilin 2 splice variant baaae 0.0037 0.0768 0.0942
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0055 0.2269 0.2792
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0055 0.2269 0.2792
Schistosoma mansoni patched 1 0.0045 0.1476 0.0962
Trichomonas vaginalis CMGC family protein kinase 0.0055 0.2269 0.1193
Schistosoma mansoni hypothetical protein 0.0044 0.1344 0.0782
Toxoplasma gondii eukaryotic initiation factor-4A, putative 0.0128 0.8127 1
Onchocerca volvulus Eukaryotic initiation factor 4A homolog 0.0128 0.8127 0.5
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0045 0.1476 0.181
Echinococcus multilocularis mitogen activated protein kinase 0.0055 0.2269 0.0931
Schistosoma mansoni hypothetical protein 0.0044 0.1344 0.0782
Echinococcus granulosus Niemann Pick C1 protein 0.0106 0.6342 0.5709
Leishmania major mitogen-activated protein kinase kinase 5, putative;with=GeneDB:LmxM36.0860 0.008 0.4285 0.5273
Schistosoma mansoni serine/threonine protein kinase 0.0055 0.2269 0.204
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0055 0.2269 0.2792
Brugia malayi Dual specificity mitogen-activated protein kinase kinase mek-2 0.008 0.4285 0.5255
Trypanosoma brucei protein kinase, putative 0.0055 0.2269 0.2792
Entamoeba histolytica DEAD/DEAH box helicase, putative 0.0128 0.8127 1
Echinococcus multilocularis Niemann Pick C1 protein 0.0106 0.6342 0.5709
Loa Loa (eye worm) CYP4Cod1 0.0046 0.1497 0.1836
Trypanosoma cruzi mitogen-activated protein kinase kinase 5 0.008 0.4285 0.5273
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0055 0.2269 0.2792
Loa Loa (eye worm) hypothetical protein 0.0027 0.0002 0.0002
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0107 0.6474 0.7754
Brugia malayi CHE-14 protein 0.0045 0.1476 0.181
Giardia lamblia Kinase, STE STE20 0.008 0.4285 0.3441
Brugia malayi MAP kinase sur-1 0.0055 0.2269 0.2783
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0128 0.8127 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 5 nM In vitro inhibition of potassium-contracted rabbit aorta strips ChEMBL. 1387168
Max/average (functional) = 0 In vivo evaluation for the antihypertensive effect in the spontaneously hypertensive rat is % decrease in blood pressure during post drug administration at 45 umol/kg peroral; 47/40 ChEMBL. 1387168
Max/average (functional) = 0 In vivo evaluation for the antihypertensive effect in the spontaneously hypertensive rat is % decrease in blood pressure during post drug administration at 15 uM/kg peroral; 46/22 ChEMBL. 1387168
Max/average (functional) = 0 In vivo evaluation for the antihypertensive effect in the spontaneously hypertensive rat is % decrease in blood pressure during post drug administration at 5 umol/kg peroral; 37/17 ChEMBL. 1387168

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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