Detailed information for compound 1734915

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 401.883 | Formula: C17H21ClFN3O3S
  • H donors: 2 H acceptors: 3 LogP: 3.65 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC[C@@H](C(=O)N[C@@H](c1nc2c(s1)cc(cc2)F)C)NC(=O)OCCCl
  • InChi: 1S/C17H21ClFN3O3S/c1-3-4-13(22-17(24)25-8-7-18)15(23)20-10(2)16-21-12-6-5-11(19)9-14(12)26-16/h5-6,9-10,13H,3-4,7-8H2,1-2H3,(H,20,23)(H,22,24)/t10-,13+/m1/s1
  • InChiKey: QZRMWUXMDSILAK-MFKMUULPSA-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 mitogen activated protein kinase 3 0.0051 0.002 0.2062
Trichomonas vaginalis CMGC family protein kinase 0.0051 0.002 0.1432
Mycobacterium ulcerans aldehyde dehydrogenase 0.0064 0.0028 0.7749
Loa Loa (eye worm) hypothetical protein 0.0034 0.001 0.0375
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0126 0.0066 1
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0031 0.0009 0.2354
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.005 0.002 0.2985
Schistosoma mansoni hypothetical protein 0.0179 0.0098 0.0098
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0078 0.0036 0.5103
Trichomonas vaginalis CMGC family protein kinase 0.0051 0.002 0.1432
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0078 0.0036 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0038 0.0012 0.128
Mycobacterium tuberculosis Probable oxidoreductase 0.0126 0.0066 1
Trichomonas vaginalis CMGC family protein kinase 0.0051 0.002 0.1432
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.003 0.0008 0.0808
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0078 0.0036 1
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0114 0.0058 0.8837
Leishmania major hypothetical protein, conserved 0.0027 0.0006 0.199
Echinococcus granulosus lysine specific demethylase 5A 0.0062 0.0027 0.2772
Toxoplasma gondii LsmAD domain-containing protein 0.0027 0.0006 0.1542
Schistosoma mansoni hypothetical protein 0.0179 0.0098 0.0098
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0027 0.0006 0.1568
Toxoplasma gondii thioredoxin reductase 0.005 0.002 0.5401
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0051 0.002 0.1244
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0038 0.0012 0.0012
Plasmodium falciparum glutathione reductase 0.005 0.002 0.5401
Schistosoma mansoni hypothetical protein 0.0034 0.001 0.001
Entamoeba histolytica hypothetical protein 0.0038 0.0012 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.0027 0.0006 0.2794
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0078 0.0036 1
Plasmodium vivax glutathione reductase, putative 0.005 0.002 0.5401
Schistosoma mansoni notum 1.654 1 1
Echinococcus multilocularis mitogen activated protein kinase 0.0051 0.002 0.002
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0219 0.0122 1
Trypanosoma brucei trypanothione reductase 0.005 0.002 0.9788
Mycobacterium ulcerans aldehyde dehydrogenase 0.0064 0.0028 0.7749
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0031 0.0009 0.0009
Schistosoma mansoni jumonji/arid domain-containing protein 0.0062 0.0027 0.0027
Echinococcus multilocularis geminin 0.0179 0.0098 0.0098
Entamoeba histolytica hypothetical protein 0.0038 0.0012 0.5
Loa Loa (eye worm) glutathione reductase 0.005 0.002 0.1207
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.001 0.0818
Plasmodium falciparum ataxin-2 like protein, putative 0.0027 0.0006 0.1542
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0051 0.002 1
Plasmodium vivax SET domain protein, putative 0.0031 0.0009 0.2354
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.0009 0.0009
Echinococcus granulosus mitogen activated protein kinase 0.0051 0.002 0.2062
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0031 0.0009 0.0009
Brugia malayi hypothetical protein 0.0027 0.0006 0.046
Schistosoma mansoni transcription factor LCR-F1 0.0038 0.0012 0.0012
Echinococcus multilocularis lysine specific demethylase 5A 0.0062 0.0027 0.0027
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0027 0.0006 0.1568
Echinococcus granulosus histone lysine methyltransferase setb 0.0031 0.0009 0.088
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0062 0.0027 0.0027
Plasmodium falciparum ataxin-2 like protein, putative 0.0027 0.0006 0.1542
Brugia malayi jmjC domain containing protein 0.0062 0.0027 0.2213
Leishmania major trypanothione reductase 0.005 0.002 0.697
Schistosoma mansoni aldehyde dehydrogenase 0.0064 0.0028 0.0028
Trichomonas vaginalis CMGC family protein kinase 0.0051 0.002 0.1432
Brugia malayi Probable ClpP-like protease 0.0078 0.0036 0.2984
Mycobacterium tuberculosis Probable reductase 0.0114 0.0058 0.8837
Schistosoma mansoni serine/threonine protein kinase 0.0051 0.002 0.002
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0051 0.002 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0064 0.0028 0.0028
Schistosoma mansoni hypothetical protein 0.0038 0.0012 0.0012
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0031 0.0009 0.0009
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0064 0.0028 1
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0078 0.0036 1
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0078 0.0036 1
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0078 0.0036 1
Trichomonas vaginalis set domain proteins, putative 0.025 0.0141 1
Loa Loa (eye worm) hypothetical protein 0.0078 0.0036 0.2645
Brugia malayi Thioredoxin reductase 0.005 0.002 0.1612
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0078 0.0036 0.3738
Echinococcus multilocularis thioredoxin glutathione reductase 0.005 0.002 0.002
Trypanosoma cruzi PAB1-binding protein , putative 0.0027 0.0006 0.2794
Schistosoma mansoni aldehyde dehydrogenase 0.0064 0.0028 0.0028
Loa Loa (eye worm) hypothetical protein 0.0049 0.0019 0.1187
Brugia malayi MAP kinase sur-1 0.0051 0.002 0.1646
Mycobacterium tuberculosis Probable dehydrogenase 0.0114 0.0058 0.8837
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0078 0.0036 1
Loa Loa (eye worm) thioredoxin reductase 0.005 0.002 0.1207
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0051 0.002 1
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0051 0.002 0.3077
Echinococcus granulosus thioredoxin glutathione reductase 0.005 0.002 0.2019
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0027 0.0006 0.1568
Plasmodium vivax ataxin-2 like protein, putative 0.0027 0.0006 0.1542
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0078 0.0036 1
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0114 0.0058 0.8837
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0126 0.0066 1
Onchocerca volvulus 0.025 0.0141 1
Schistosoma mansoni jumonji domain containing protein 0.0062 0.0027 0.0027
Loa Loa (eye worm) hypothetical protein 0.0031 0.0009 0.0254
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0064 0.0028 0.2896
Plasmodium falciparum thioredoxin reductase 0.005 0.002 0.5401
Loa Loa (eye worm) jmjC domain-containing protein 0.0062 0.0027 0.1837
Brugia malayi hypothetical protein 0.0038 0.0012 0.1022
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0078 0.0036 1
Echinococcus granulosus geminin 0.0179 0.0098 1
Brugia malayi jmjC domain containing protein 0.0062 0.0027 0.2213
Toxoplasma gondii hypothetical protein 0.0027 0.0006 0.1568
Brugia malayi Pre-SET motif family protein 0.0031 0.0009 0.0702
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0051 0.002 1
Entamoeba histolytica hypothetical protein 0.0038 0.0012 0.5
Trypanosoma cruzi trypanothione reductase, putative 0.005 0.002 0.9788
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.0019 0.1592
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0051 0.002 1
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0078 0.0036 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0114 0.0058 0.8837
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0051 0.002 0.712
Brugia malayi glutathione reductase 0.005 0.002 0.1612
Echinococcus granulosus peptidase Clp S14 family 0.0051 0.002 0.2081
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0114 0.0058 0.8837
Trypanosoma brucei PAB1-binding protein , putative 0.0027 0.0006 0.2794
Schistosoma mansoni jumonji/arid domain-containing protein 0.0062 0.0027 0.0027
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0064 0.0028 0.4283
Echinococcus multilocularis peptidase Clp (S14 family) 0.0051 0.002 0.002
Giardia lamblia Kinase, CMGC MAPK 0.0051 0.002 1
Echinococcus multilocularis mitogen activated protein kinase 3 0.0051 0.002 0.002
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0114 0.0058 0.8727
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.0019 0.1592
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0051 0.002 0.2421
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.0009 0.0009
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0051 0.002 0.5518
Schistosoma mansoni peptidase Clp (S14 family) 0.0078 0.0036 0.0036
Plasmodium vivax thioredoxin reductase, putative 0.005 0.002 0.5401
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0062 0.0027 0.2772
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.0019 0.1187
Entamoeba histolytica hypothetical protein 0.0038 0.0012 0.5
Toxoplasma gondii aldehyde dehydrogenase 0.0064 0.0028 0.7749
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0051 0.002 0.712
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0078 0.0036 0.0036
Mycobacterium ulcerans aldehyde dehydrogenase 0.0064 0.0028 0.7749
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0126 0.0066 1
Brugia malayi Pre-SET motif family protein 0.0219 0.0122 1
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0051 0.002 0.3077
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.0009 0.0009
Trypanosoma brucei protein kinase, putative 0.0051 0.002 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 35.38 umol/L Inhibition of Electrophorus electricus AChE using acetylthiocholine as substrate after 10 mins by Ellman's method ChEMBL. 23462716
IC50 (binding) = 54.11 umol/L Inhibition of equine BChE using after 10 mins by Ellman's method ChEMBL. 23462716

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

No literature references available for this target.

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