TDR Targets

Basic information

Technical information

TDR Targets ID: 1269898
Name: 2-[(4-fluorophenyl)methylsulfanyl]-1-[1-(4-me thylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]in dol-2-yl]ethanone
MW: 444.564 | Formula: C27H25FN2OS
H donors: 1 H acceptors: 1 LogP: 5.75 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: Cc1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)CSCc1ccc(cc1)F
InChi: 1S/C27H25FN2OS/c1-18-6-10-20(11-7-18)27-26-23(22-4-2-3-5-24(22)29-26)14-15-30(27)25(31)17-32-16-19-8-12-21(28)13-9-19/h2-13,27,29H,14-17H2,1H3
InChiKey: FTEJBKCWQOTSRK-UHFFFAOYSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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Synonyms

2-[(4-fluorophenyl)methylthio]-1-[1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone
2-[(4-fluorobenzyl)thio]-1-[1-(4-methylphenyl)-1,3,4,9-tetrahydro-$b-carbolin-2-yl]ethanone
G811-0378
NCGC00134595-01

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	glucagon-like peptide 1 receptor	Starlite/ChEMBL	No references
Homo sapiens	ubiquitin specific peptidase 1	Starlite/ChEMBL	No references
Escherichia coli	penicillin-binding protein	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Mycobacterium tuberculosis	Possible penicillin-binding protein	Get druggable targets OG5_149948	All targets in OG5_149948

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Loa Loa (eye worm)	pigment dispersing factor receptor c	glucagon-like peptide 1 receptor	463 aa	388 aa	25.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trypanosoma brucei	phosphatidylinositol kinase related protein, putative	0.0269	0.1018	0.3608
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.0622	0.3425	0.3331
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0323	0.1384	0.7606
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0203	0.0566	0.3108
Leishmania major	phosphatidylinositol 3-related kinase, putative	0.0387	0.1819	0.524
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0323	0.1384	0.6526
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0269	0.1018	0.2537
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0182	0.0424	0.2329
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.0323	0.1384	0.3831
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.0323	0.1384	0.3831
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0323	0.1384	1
Schistosoma mansoni	ataxia telangiectasia mutated (atm)	0.0269	0.1018	0.2668
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0278	0.1076	0.5
Echinococcus multilocularis	DNA dependent protein kinase catalytic subunit	0.1586	1	1
Entamoeba histolytica	hypothetical protein	0.0269	0.1018	0.6189
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0323	0.1384	0.3783
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0323	0.1384	0.6526
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0323	0.1384	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0323	0.1384	0.7606
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0622	0.3425	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0182	0.0424	0.2329
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0323	0.1384	0.7606
Echinococcus multilocularis	serine protein kinase ATM	0.0269	0.1018	0.0889
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0323	0.1384	0.7606
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0182	0.0424	0.2329
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.0323	0.1384	0.3831
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0323	0.1384	0.6526
Echinococcus granulosus	serine:threonine protein kinase SMG1	0.0182	0.0424	0.0286
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0323	0.1384	0.7606
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0323	0.1384	0.3783
Leishmania major	hypothetical protein, conserved	0.0602	0.329	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0323	0.1384	0.7606
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0323	0.1384	0.7606
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0323	0.1384	0.7606
Loa Loa (eye worm)	hypothetical protein	0.0182	0.0424	0.168
Loa Loa (eye worm)	hypothetical protein	0.0203	0.0566	0.2526
Schistosoma mansoni	fkbp-rapamycin associated protein	0.0182	0.0424	0.0858
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0323	0.1384	0.7606
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0182	0.0424	0.2329
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0323	0.1384	0.7606
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0182	0.0424	0.2329
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0323	0.1384	0.126
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0323	0.1384	0.7606
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0323	0.1384	0.7606
Loa Loa (eye worm)	phosphatidylinositol 3	0.0323	0.1384	0.7404
Trichomonas vaginalis	conserved hypothetical protein	0.0203	0.0566	0.3108
Entamoeba histolytica	Phosphatidylinositol 3- and 4-kinase family	0.0246	0.0859	0.4536
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0323	0.1384	0.7606
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0323	0.1384	0.7606
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.0622	0.3425	0.3331
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0323	0.1384	0.7606
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0323	0.1384	0.6526
Echinococcus multilocularis	serine:threonine protein kinase SMG1	0.0182	0.0424	0.0286
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0323	0.1384	0.7606
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0323	0.1384	0.7606
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0182	0.0424	0.0858
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0182	0.0424	0.2329
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0323	0.1384	0.7606
Leishmania major	phosphatidylinositol 3-kinase, putative	0.0323	0.1384	0.3831
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0622	0.3425	1
Trypanosoma cruzi	hypothetical protein, conserved	0.054	0.2867	0.8269
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0269	0.1018	0.2668
Trichomonas vaginalis	conserved hypothetical protein	0.0141	0.0142	0.078
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0323	0.1384	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0323	0.1384	0.7606
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0246	0.0859	0.4723
Trypanosoma cruzi	target of rapamycin kinase 3	0.0323	0.1384	0.3671
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0323	0.1384	0.7606
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0387	0.1819	1
Loa Loa (eye worm)	phosphatidylinositol 3	0.0387	0.1819	1
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0207	0.0594	0.1223
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0323	0.1384	0.126
Loa Loa (eye worm)	hypothetical protein	0.0207	0.0594	0.2697
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0622	0.3425	1
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.0622	0.3425	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0323	0.1384	0.7606
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.0387	0.1819	1
Echinococcus granulosus	serine protein kinase ATM	0.0269	0.1018	0.0889
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0323	0.1384	0.7606
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0323	0.1384	0.7606
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0269	0.1018	0.5595
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0323	0.1384	0.7606
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0323	0.1384	0.3671
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0323	0.1384	0.7606
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0323	0.1384	0.7606
Toxoplasma gondii	FATC domain-containing protein	0.0269	0.1018	0.5528
Giardia lamblia	GTOR	0.0323	0.1384	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0323	0.1384	0.7606
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0323	0.1384	0.3671
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0182	0.0424	0.0695
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0323	0.1384	0.7606

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 0.631 um	PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]	ChEMBL.	No reference
Potency (functional)	6.3096 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	11.2202 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860]	ChEMBL.	No reference
Potency (functional)	11.2202 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249]	ChEMBL.	No reference
Potency (functional)	14.1254 uM	PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 31.6228 um	PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]	ChEMBL.	No reference
Potency (binding)	= 50.1187 um	PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	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

ChEMBL: CHEMBL1377954

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1269898