TDR Targets

Basic information

Technical information

TDR Targets ID: 1295567
Name: methyl 1-(2-fluorobenzoyl)indole-3-carboxylat e
MW: 297.28 | Formula: C17H12FNO3
H donors: 0 H acceptors: 2 LogP: 3.49 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: COC(=O)c1cn(c2c1cccc2)C(=O)c1ccccc1F
InChi: 1S/C17H12FNO3/c1-22-17(21)13-10-19(15-9-5-3-6-11(13)15)16(20)12-7-2-4-8-14(12)18/h2-10H,1H3
InChiKey: GLCIVBCRIKXUSF-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

1-[(2-fluorophenyl)-oxomethyl]-3-indolecarboxylic acid methyl ester
1-(2-fluorobenzoyl)indole-3-carboxylic acid methyl ester
methyl 1-(2-fluorophenyl)carbonylindole-3-carboxylate
ST066470
Oprea1_456423
Oprea1_389475
ZINC00120809
1-(2-Fluoro-benzoyl)-1H-indole-3-carboxylic acid methyl ester
BAS 03189762
CBMicro_037609
BIM-0037492.P001

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
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

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.01	0.2639	0.2495
Onchocerca volvulus	Serine\/threonine kinase homolog	0.0096	0.2491	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.068	0.273
Plasmodium falciparum	importin beta, putative	0.0029	0.0192	0.5
Brugia malayi	serine/threonine-protein kinase plk-2	0.0096	0.2491	0.8727
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.01	0.2639	0.2495
Echinococcus granulosus	geminin	0.0172	0.5121	0.5026
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0106	0.2826	1
Trichomonas vaginalis	CAMK family protein kinase	0.0096	0.2491	1
Trichomonas vaginalis	CAMK family protein kinase	0.0096	0.2491	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0072	0.1672	0.5618
Trichomonas vaginalis	CAMK family protein kinase	0.0096	0.2491	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.0043	0.068	0.273
Trichomonas vaginalis	esterase, putative	0.0043	0.068	0.273
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0043	0.068	0.0498
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.068	0.273
Loa Loa (eye worm)	hypothetical protein	0.0043	0.068	0.0498
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.01	0.2639	0.2495
Loa Loa (eye worm)	hypothetical protein	0.0106	0.2826	0.2686
Trypanosoma cruzi	polo-like protein kinase, putative	0.0096	0.2491	1
Schistosoma mansoni	hypothetical protein	0.0033	0.0332	0.0143
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.01	0.2639	0.9289
Trypanosoma cruzi	hypothetical protein, conserved	0.0043	0.068	0.273
Toxoplasma gondii	ABC1 family protein	0.0043	0.068	1
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0043	0.068	0.1853
Schistosoma mansoni	hypothetical protein	0.0172	0.5121	0.5026
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	0.0125	0.3488	0.3361
Trypanosoma brucei	hypothetical protein, conserved	0.0043	0.068	0.2123
Brugia malayi	beta-lactamase family protein	0.0043	0.068	0.1853
Entamoeba histolytica	hypothetical protein	0.0036	0.041	0.1645
Schistosoma mansoni	hypothetical protein	0.0033	0.0332	0.0143
Loa Loa (eye worm)	hypothetical protein	0.0043	0.068	0.0498
Trypanosoma cruzi	polo-like protein kinase, putative	0.0096	0.2491	1
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0043	0.068	0.0498
Giardia lamblia	Kinase, PLK	0.0096	0.2491	0.5
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	0.0125	0.3488	0.3361
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.01	0.2639	0.2495
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0033	0.0332	0.0143
Schistosoma mansoni	thyroid hormone receptor	0.0135	0.3834	0.3713
Plasmodium vivax	hypothetical protein, conserved	0.0043	0.068	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0.068	0.0498
Trichomonas vaginalis	CAMK family protein kinase	0.0096	0.2491	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.01	0.2639	0.2495
Mycobacterium ulcerans	beta-lactamase	0.0043	0.068	0.5
Loa Loa (eye worm)	hypothetical protein	0.0043	0.068	0.0498
Brugia malayi	hypothetical protein	0.0036	0.041	0.0827
Schistosoma mansoni	hypothetical protein	0.0036	0.041	0.0222
Mycobacterium leprae	conserved hypothetical protein	0.0043	0.068	0.5
Trichomonas vaginalis	CAMK family protein kinase	0.0047	0.0818	0.3284
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0135	0.3834	0.3713
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0106	0.2826	0.2686
Echinococcus multilocularis	geminin	0.0172	0.5121	0.5026
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0043	0.068	0.0498
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0106	0.2826	1
Brugia malayi	Latrophilin receptor protein 2	0.0033	0.0332	0.0534
Schistosoma mansoni	hypothetical protein	0.0072	0.1672	0.1509
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0033	0.0332	0.0143
Mycobacterium ulcerans	hypothetical protein	0.0043	0.068	0.5
Entamoeba histolytica	hypothetical protein	0.0036	0.041	0.1645
Leishmania major	hypothetical protein, conserved	0.0043	0.068	0.273
Trichomonas vaginalis	CAMK family protein kinase	0.0096	0.2491	1
Entamoeba histolytica	hypothetical protein	0.0036	0.041	0.1645
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.01	0.2639	0.2495
Brugia malayi	beta-lactamase family protein	0.0043	0.068	0.1853
Schistosoma mansoni	hypothetical protein	0.0033	0.0332	0.0143
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.01	0.2639	0.2495
Trichomonas vaginalis	CAMK family protein kinase	0.0096	0.2491	1
Leishmania major	protein kinase, putative,polo-like protein kinase, putative	0.0096	0.2491	1
Schistosoma mansoni	hypothetical protein	0.0033	0.0332	0.0143
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0033	0.0332	0.0143
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0036	0.041	0.0222
Mycobacterium ulcerans	esterase/lipase LipP	0.0043	0.068	0.5
Schistosoma mansoni	serine/threonine protein kinase	0.0096	0.2491	0.2344
Echinococcus granulosus	GPCR family 2	0.0033	0.0332	0.0143
Brugia malayi	beta-lactamase	0.0043	0.068	0.1853
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0033	0.0332	0.0143
Trypanosoma brucei	polo-like protein kinase	0.0096	0.2491	1
Schistosoma mansoni	kinase	0.0049	0.0862	0.0683
Loa Loa (eye worm)	PLK/PLK1 protein kinase	0.0096	0.2491	0.2344
Loa Loa (eye worm)	hypothetical protein	0.0043	0.068	0.0498
Loa Loa (eye worm)	hypothetical protein	0.0043	0.068	0.0498
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.01	0.2639	0.2495
Trichomonas vaginalis	penicillin-binding protein, putative	0.0043	0.068	0.273
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0332	0.0143
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0278	0.8774	1
Echinococcus multilocularis	serine:threonine protein kinase PLK1	0.0096	0.2491	0.2344
Trichomonas vaginalis	CAMK family protein kinase	0.0096	0.2491	1
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0043	0.068	0.5
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0033	0.0332	0.0534
Echinococcus multilocularis	GPCR, family 2	0.0033	0.0332	0.0143
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.068	0.273
Brugia malayi	RNA, U transporter 1	0.0083	0.2061	0.7094
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0043	0.068	0.0498
Schistosoma mansoni	transcription factor LCR-F1	0.0036	0.041	0.0222
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0033	0.0332	0.0143
Trypanosoma cruzi	hypothetical protein, conserved	0.0043	0.068	0.273
Echinococcus granulosus	beta LACTamase domain containing family member	0.0043	0.068	0.0498
Entamoeba histolytica	serine/threonine protein kinase, putative	0.0096	0.2491	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0036	0.041	0.0222
Schistosoma mansoni	hypothetical protein	0.0125	0.3488	0.3361
Schistosoma mansoni	hypothetical protein	0.0172	0.5121	0.5026
Loa Loa (eye worm)	hypothetical protein	0.0072	0.1672	0.1509
Trichomonas vaginalis	CAMK family protein kinase	0.0047	0.0818	0.3284
Echinococcus granulosus	serine:threonine protein kinase PLK1	0.0096	0.2491	0.2344
Entamoeba histolytica	hypothetical protein	0.0036	0.041	0.1645
Schistosoma mansoni	thyroid hormone receptor	0.0135	0.3834	0.3713
Loa Loa (eye worm)	beta-lactamase	0.0043	0.068	0.0498
Mycobacterium leprae	Probable lipase LipE	0.0043	0.068	0.5
Mycobacterium ulcerans	lipase LipD	0.0043	0.068	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 2.5119 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)	18.526 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)	22.3872 uM	PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 2 (EPAC2): primary screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 31.6228 um	PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]	ChEMBL.	No reference
Potency (functional)	39.8107 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391]	ChEMBL.	No reference
Potency (functional)	70.7946 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402]	ChEMBL.	No reference
Potency (functional)	70.7946 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771]	ChEMBL.	No reference
Potency (functional)	79.4328 uM	PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962]	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	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

ChEMBL: CHEMBL1411770

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1295567