TDR Targets

Basic information

Technical information

TDR Targets ID: 1428680
Name: 2-[2-(benzoyl)pyrrol-1-yl]-N-[2-(4-chlorophen yl)ethyl]acetamide
MW: 366.841 | Formula: C21H19ClN2O2
H donors: 1 H acceptors: 2 LogP: 4.37 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: O=C(Cn1cccc1C(=O)c1ccccc1)NCCc1ccc(cc1)Cl
InChi: 1S/C21H19ClN2O2/c22-18-10-8-16(9-11-18)12-13-23-20(25)15-24-14-4-7-19(24)21(26)17-5-2-1-3-6-17/h1-11,14H,12-13,15H2,(H,23,25)
InChiKey: ILAMGJQQMQPEHR-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

N-[2-(4-chlorophenyl)ethyl]-2-[2-(oxo-phenylmethyl)-1-pyrrolyl]acetamide
N-[2-(4-chlorophenyl)ethyl]-2-(2-phenylcarbonylpyrrol-1-yl)ethanamide

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	GNAS complex locus	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	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma japonicum	ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Schistosoma mansoni	GTP-binding protein alpha subunit gna	GNAS complex locus	394 aa	450 aa	28.7 %
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
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0065	0.0037
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0016	0.003	0.0002
Loa Loa (eye worm)	twinkle helicase	0.055	0.2818	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.0234	0.8977
Trichomonas vaginalis	mercuric reductase, putative	0.0016	0.0028	0.5
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0105	0.0493	0.0466
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0065	0.0037
Loa Loa (eye worm)	hypothetical protein	0.0041	0.016	0.0449
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0023	0.0065	0.0037
Entamoeba histolytica	acyl-coA synthetase, putative	0.0023	0.0065	0.5
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0019	0.0044	0.0791
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0046	0.0185	0.0157
Schistosoma mansoni	hypothetical protein	0.0019	0.0044	0.0016
Schistosoma mansoni	hypothetical protein	0.0041	0.016	0.0132
Brugia malayi	Thioredoxin reductase	0.0046	0.0185	0.7071
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.0259	1
Plasmodium vivax	acyl-CoA synthetase, putative	0.0017	0.0035	0.043
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0019	0.0044	0.0791
Brugia malayi	dihydrolipoyl dehydrogenase, mitochondrial precursor, putative	0.0016	0.0028	0.0873
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0019	0.0044	0.0034
Mycobacterium leprae	PROBABLE NADH DEHYDROGENASE NDH	0.0105	0.0493	0.043
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0234	0.0206
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0117	0.0554	0.0527
Toxoplasma gondii	thioredoxin reductase	0.0046	0.0185	1
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.0065	0.2342
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0017	0.0035	0.0007
Plasmodium vivax	glutathione reductase, putative	0.0046	0.0185	1
Mycobacterium leprae	PROBABLE REPLICATIVE DNA HELICASE DNAB replicative DNA helicase	0.1925	1	1
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0017	0.0035	0.0007
Plasmodium falciparum	thioredoxin reductase	0.0046	0.0185	1
Plasmodium falciparum	glutathione reductase	0.0046	0.0185	1
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0019	0.0044	0.0791
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0234	0.0206
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0017	0.0035	0.0007
Loa Loa (eye worm)	glutathione reductase	0.0046	0.0185	0.054
Wolbachia endosymbiont of Brugia malayi	replicative DNA helicase	0.1925	1	1
Schistosoma mansoni	hypothetical protein	0.0019	0.0044	0.0016
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.0234	1
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0023	0.0065	0.0037
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0065	0.0109
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0023	0.0065	0.0037
Mycobacterium ulcerans	replicative DNA helicase DnaB	0.1925	1	1
Leishmania major	4-coumarate:coa ligase-like protein	0.0023	0.0065	0.237
Mycobacterium tuberculosis	Probable replicative DNA helicase DnaB	0.1925	1	1
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0023	0.0065	0.0037
Mycobacterium tuberculosis	Probable oxidoreductase	0.0117	0.0554	0.0527
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.0234	1
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0105	0.0493	0.0466
Mycobacterium tuberculosis	Probable reductase	0.0105	0.0493	0.0466
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0117	0.0554	0.0492
Onchocerca volvulus		0.0023	0.0065	1
Giardia lamblia	NADH oxidase lateral transfer candidate	0.0016	0.0028	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.0234	1
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0105	0.0493	0.0466
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0016	0.003	0.0002
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0023	0.0065	0.5
Echinococcus granulosus	thioredoxin glutathione reductase	0.0046	0.0185	0.7649
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0019	0.0044	0.0791
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0023	0.0065	0.0037
Loa Loa (eye worm)	thioredoxin reductase	0.0046	0.0185	0.054
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0016	0.003	0.0002
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0105	0.0493	0.0466
Plasmodium falciparum	acyl-CoA synthetase	0.0017	0.0035	0.043
Echinococcus granulosus	GPCR family 2	0.0019	0.0044	0.0791
Schistosoma mansoni	hypothetical protein	0.0019	0.0044	0.0016
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.0234	0.0713
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0019	0.0044	0.1513
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0065	0.0109
Trichomonas vaginalis	glutathione reductase, putative	0.0016	0.0028	0.5
Trypanosoma brucei	trypanothione reductase	0.0046	0.0185	1
Echinococcus multilocularis	GPCR, family 2	0.0019	0.0044	0.0791
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.0259	1
Brugia malayi	glutathione reductase	0.0046	0.0185	0.7071
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0117	0.0554	0.0527
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0023	0.0065	0.5
Brugia malayi	latrophilin 2 splice variant baaae	0.0041	0.016	0.6072
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0234	0.0206
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.0065	0.2342
Leishmania major	trypanothione reductase	0.0046	0.0185	1
Loa Loa (eye worm)	hypothetical protein	0.006	0.0259	0.0806
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.0234	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.0259	0.0806
Brugia malayi	Latrophilin receptor protein 2	0.0019	0.0044	0.1513
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0044	0.0034
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.0065	0.2342
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0065	0.0109
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0046	0.0185	0.7649
Trypanosoma cruzi	trypanothione reductase, putative	0.0046	0.0185	1
Schistosoma mansoni	Replicative DNA helicase	0.1925	1	1
Mycobacterium ulcerans	hypothetical protein	0.0023	0.0065	0.0037
Schistosoma mansoni	hypothetical protein	0.0019	0.0044	0.0016
Treponema pallidum	replicative DNA helicase (dnaB)	0.1925	1	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0016	0.003	0.0002
Plasmodium vivax	thioredoxin reductase, putative	0.0046	0.0185	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0065	0.0037
Leishmania major	4-coumarate:coa ligase-like protein	0.0023	0.0065	0.237
Leishmania major	4-coumarate:coa ligase-like protein	0.0023	0.0065	0.237
Mycobacterium tuberculosis	Probable dehydrogenase	0.0105	0.0493	0.0466
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0023	0.0065	0.0037

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	1.7783 uM	PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	5.0119 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	23.7781 uM	PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory)	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

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

ChEMBL: CHEMBL1575004

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1428680