TDR Targets

Basic information

Technical information

TDR Targets ID: 843684
Name: N-[(4-chlorophenyl)methyl]-9-methyl-4H-thieno [4,5-c]chromene-2-carboxamide
MW: 369.865 | Formula: C20H16ClNO2S
H donors: 1 H acceptors: 1 LogP: 4.9 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: Clc1ccc(cc1)CNC(=O)c1cc2c(s1)c1c(C)cccc1OC2
InChi: 1S/C20H16ClNO2S/c1-12-3-2-4-16-18(12)19-14(11-24-16)9-17(25-19)20(23)22-10-13-5-7-15(21)8-6-13/h2-9H,10-11H2,1H3,(H,22,23)
InChiKey: NBYRMMXQCJZODK-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

N-(4-chlorobenzyl)-9-methyl-4H-thieno[4,5-c]chromene-2-carboxamide
C712-0248
NCGC00112393-01

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Equus caballus	Ferritin light chain	Starlite/ChEMBL	No references
Escherichia coli	penicillin-binding protein	Starlite/ChEMBL	No references
Homo sapiens	SMAD family member 2	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
Loa Loa (eye worm)	MH2 domain-containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Loa Loa (eye worm)	transcription factor SMAD2	Get druggable targets OG5_131716	All targets in OG5_131716
Brugia malayi	MH2 domain containing protein	Get druggable targets OG5_131716	All targets in OG5_131716

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Schistosoma mansoni	ferritin	Ferritin light chain	175 aa	171 aa	43.9 %
Echinococcus multilocularis	expressed protein	Ferritin light chain	175 aa	146 aa	30.1 %
Schistosoma mansoni	ferritin	Ferritin light chain	175 aa	171 aa	44.4 %
Echinococcus granulosus	expressed protein	Ferritin light chain	175 aa	146 aa	28.8 %
Schistosoma mansoni	apoferritin-2	Ferritin light chain	175 aa	142 aa	29.6 %
Schistosoma mansoni	apoferritin-2	Ferritin light chain	175 aa	146 aa	28.8 %
Schistosoma japonicum	Ferritin, putative	Ferritin light chain	175 aa	144 aa	24.3 %
Brugia malayi	MH2 domain containing protein	SMAD family member 2	467 aa	405 aa	31.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Mycobacterium ulcerans	hypothetical protein	0.0043	0.1242	0.194
Mycobacterium ulcerans	short chain dehydrogenase	0.0012	0.0077	0.012
Loa Loa (eye worm)	hypothetical protein	0.0043	0.1242	0.2365
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0043	0.1242	0.2365
Onchocerca volvulus		0.0043	0.1242	1
Toxoplasma gondii	ABC1 family protein	0.0043	0.1242	0.1842
Mycobacterium tuberculosis	Probable dehydrogenase/reductase	0.0012	0.0077	0.0077
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0012	0.0077	0.012
Onchocerca volvulus		0.0043	0.1242	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.1242	0.194
Mycobacterium leprae	Probable lipase LipE	0.0043	0.1242	0.194
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0012	0.0077	0.012
Trypanosoma cruzi	hypothetical protein, conserved	0.0043	0.1242	1
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0043	0.1242	0.1242
Mycobacterium ulcerans	short chain dehydrogenase	0.0012	0.0077	0.012
Mycobacterium ulcerans	short chain dehydrogenase	0.0012	0.0077	0.012
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0012	0.0077	0.012
Trypanosoma brucei	hypothetical protein, conserved	0.0043	0.1242	1
Mycobacterium tuberculosis	Conserved protein	0.0043	0.1242	0.1242
Mycobacterium ulcerans	enoyl-(acyl carrier protein) reductase	0.0182	0.6404	1
Mycobacterium leprae	POSSIBLE OXIDOREDUCTASE	0.0012	0.0077	0.012
Mycobacterium ulcerans	short chain dehydrogenase	0.0012	0.0077	0.012
Mycobacterium tuberculosis	Probable hydrolase	0.0043	0.1242	0.1242
Mycobacterium ulcerans	3-ketoacyl-ACP reductase	0.0012	0.0077	0.012
Mycobacterium tuberculosis	Probable short-chain type dehydrogenase/reductase	0.0012	0.0077	0.0077
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	0.5006	1
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0043	0.1242	0.1242
Echinococcus multilocularis	3 oxoacyl acyl carrier protein reductase	0.0012	0.0077	0.0619
Mycobacterium ulcerans	3-oxoacyl-ACP reductase	0.0012	0.0077	0.012
Trypanosoma cruzi	hypothetical protein, conserved	0.0043	0.1242	1
Loa Loa (eye worm)	beta-lactamase	0.0043	0.1242	0.2365
Mycobacterium ulcerans	short chain dehydrogenase	0.0012	0.0077	0.012
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0043	0.1242	0.194
Mycobacterium ulcerans	3-ketoacyl-ACP reductase	0.0012	0.0077	0.012
Mycobacterium ulcerans	esterase/lipase LipP	0.0043	0.1242	0.194
Mycobacterium ulcerans	3-ketoacyl-ACP reductase	0.0012	0.0077	0.012
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	0.5006	1
Mycobacterium ulcerans	20-beta-hydroxysteroid dehydrogenase FabG3	0.0012	0.0077	0.012
Leishmania major	hypothetical protein, conserved	0.0043	0.1242	1
Mycobacterium ulcerans	3-ketoacyl-ACP reductase	0.0012	0.0077	0.012
Mycobacterium tuberculosis	Probable lipase LipE	0.0043	0.1242	0.1242
Mycobacterium ulcerans	short chain dehydrogenase	0.0012	0.0077	0.012
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0043	0.1242	0.2365
Mycobacterium tuberculosis	Possible 20-beta-hydroxysteroid dehydrogenase FabG3 (cortisone reductase) ((R)-20-hydroxysteroid dehydrogenase)	0.0012	0.0077	0.0077
Mycobacterium tuberculosis	Probable 3-oxoacyl-[acyl-carrier protein] reductase FabG2 (3-ketoacyl-acyl carrier protein reductase)	0.0012	0.0077	0.0077
Mycobacterium ulcerans	beta-lactamase	0.0043	0.1242	0.194
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0012	0.0077	0.012
Loa Loa (eye worm)	hypothetical protein	0.0043	0.1242	0.2365
Plasmodium vivax	hypothetical protein, conserved	0.0043	0.1242	0.1842
Mycobacterium tuberculosis	Possible oxidoreductase	0.0012	0.0077	0.0077
Wolbachia endosymbiont of Brugia malayi	enoyl-ACP reductase	0.0182	0.6404	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.0043	0.1242	0.194
Mycobacterium ulcerans	short chain dehydrogenase	0.0012	0.0077	0.012
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0012	0.0077	0.012
Mycobacterium tuberculosis	NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase)	0.0182	0.6404	0.6404
Mycobacterium tuberculosis	Possible oxidoreductase	0.0012	0.0077	0.0077
Mycobacterium tuberculosis	Probable esterase LipL	0.0043	0.1242	0.1242
Trichomonas vaginalis	penicillin-binding protein, putative	0.0043	0.1242	0.194
Mycobacterium ulcerans	short chain dehydrogenase	0.0012	0.0077	0.012
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0012	0.0077	0.012
Mycobacterium ulcerans	3-oxoacyl-ACP reductase	0.0012	0.0077	0.012
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0043	0.1242	1
Mycobacterium ulcerans	oxidoreductase	0.0012	0.0077	0.012
Chlamydia trachomatis	enoyl-acyl-carrier protein reductase	0.0182	0.6404	1
Mycobacterium tuberculosis	Probable short-chain type dehydrogenase/reductase	0.0012	0.0077	0.0077
Mycobacterium tuberculosis	Conserved protein	0.0043	0.1242	0.1242
Mycobacterium leprae	3-OXOACYL-[ACYL-CARRIER PROTEIN] REDUCTASE FABG1 (3-KETOACYL-ACYL CARRIER PROTEIN REDUCTASE) (MYCOLIC ACID BIOSYNTHESIS A PROTEI	0.0012	0.0077	0.012
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0012	0.0077	0.012
Mycobacterium leprae	conserved hypothetical protein	0.0043	0.1242	0.194
Trichomonas vaginalis	esterase, putative	0.0043	0.1242	0.194
Plasmodium vivax	enoyl-acyl carrier protein reductase	0.0182	0.6404	1
Echinococcus granulosus	beta LACTamase domain containing family member	0.0043	0.1242	1
Mycobacterium tuberculosis	Probable short-chain type dehydrogenase/reductase	0.0012	0.0077	0.0077
Mycobacterium ulcerans	3-alpha-hydroxysteroid dehydrogenase	0.0012	0.0077	0.012
Echinococcus granulosus	3 oxoacyl acyl carrier protein reductase	0.0012	0.0077	0.0619
Brugia malayi	MH2 domain containing protein	0.0144	0.5006	1
Brugia malayi	beta-lactamase family protein	0.0043	0.1242	0.2365
Loa Loa (eye worm)	hypothetical protein	0.0043	0.1242	0.2365
Mycobacterium ulcerans	lipase LipD	0.0043	0.1242	0.194
Onchocerca volvulus		0.0043	0.1242	1
Mycobacterium tuberculosis	Probable lipase LipD	0.0043	0.1242	0.1242
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0043	0.1242	1
Mycobacterium ulcerans	3-ketoacyl-ACP reductase	0.0012	0.0077	0.012
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.1242	0.194
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0012	0.0077	0.012
Brugia malayi	beta-lactamase	0.0043	0.1242	0.2365
Mycobacterium ulcerans	short chain dehydrogenase	0.0012	0.0077	0.012
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0043	0.1242	0.1242
Loa Loa (eye worm)	hypothetical protein	0.0043	0.1242	0.2365
Mycobacterium tuberculosis	Conserved protein	0.0043	0.1242	0.1242
Entamoeba histolytica	3-oxoacyl-(acyl-carrier protein) reductase, putative	0.0012	0.0077	0.5
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.1242	0.194
Treponema pallidum	bacterioferrin (TpF1)	0.001	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0043	0.1242	0.2365
Trichomonas vaginalis	hypothetical protein	0.0182	0.6404	1
Schistosoma mansoni	3-oxoacyl-[ACP] reductase	0.0012	0.0077	0.0619
Loa Loa (eye worm)	hypothetical protein	0.0043	0.1242	0.2365
Schistosoma mansoni	dihydropteridine reductase	0.0012	0.0077	0.0619
Brugia malayi	beta-lactamase family protein	0.0043	0.1242	0.2365
Mycobacterium ulcerans	short chain dehydrogenase	0.0012	0.0077	0.012
Mycobacterium tuberculosis	Probable oxidoreductase	0.0012	0.0077	0.0077
Mycobacterium ulcerans	short chain dehydrogenase	0.0012	0.0077	0.012
Mycobacterium leprae	NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE)	0.0182	0.6404	1
Wolbachia endosymbiont of Brugia malayi	Short-chain alcohol dehydrogenase family enzyme	0.0012	0.0077	0.012
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0043	0.1242	1
Mycobacterium ulcerans	short chain dehydrogenase	0.0012	0.0077	0.012
Toxoplasma gondii	enoyl-acyl carrier reductase ENR	0.0182	0.6404	1
Plasmodium falciparum	enoyl-acyl carrier reductase	0.0182	0.6404	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 1.122 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)	3.1623 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860]	ChEMBL.	No reference
Potency (functional)	5.6234 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 (binding)	= 14.1254 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
Potency (functional)	29.0929 uM	PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648]	ChEMBL.	No reference
Potency (functional)	= 31.6228 um	PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	56.2341 uM	PUBCHEM_BIOASSAY: qHTS Assay for Substrates 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: 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)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Kappa. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588638]	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: CHEMBL1593489
Search by Saint Jude

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 843684