TDR Targets

Basic information

Technical information

TDR Targets ID: 1388452
Name: 2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[ c]chromen-7-yl)oxy]-N-(pyridin-2-ylmethyl)pro panamide
MW: 378.421 | Formula: C22H22N2O4
H donors: 1 H acceptors: 3 LogP: 2.85 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: O=C(C(Oc1ccc2c(c1C)oc(=O)c1c2CCC1)C)NCc1ccccn1
InChi: 1S/C22H22N2O4/c1-13-19(27-14(2)21(25)24-12-15-6-3-4-11-23-15)10-9-17-16-7-5-8-18(16)22(26)28-20(13)17/h3-4,6,9-11,14H,5,7-8,12H2,1-2H3,(H,24,25)
InChiKey: CIGYRJNSNYHABC-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-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-N-(2-pyridylmethyl)propanamide
2-[(4-keto-6-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-N-(2-pyridylmethyl)propionamide

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	glucagon-like peptide 1 receptor	Starlite/ChEMBL	No references
Mycobacterium tuberculosis	Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA	Starlite/ChEMBL	No references
Influenza A virus	Nonstructural protein 1	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Candida albicans	adenosylmethionine-8-amino-7-oxononanoate aminotransferase similar to that found in bacteria	Get druggable targets OG5_128068	All targets in OG5_128068
Mycobacterium tuberculosis	Probable aminotransferase	Get druggable targets OG5_128068	All targets in OG5_128068
Mycobacterium ulcerans	hypothetical protein	Get druggable targets OG5_128068	All targets in OG5_128068
Trichomonas vaginalis	acetylornithine aminotransferase, putative	Get druggable targets OG5_128068	All targets in OG5_128068
Candida albicans	second version of adenosylmethionine-8-amino-7-oxononanoate aminotransferase	Get druggable targets OG5_128068	All targets in OG5_128068
Candida albicans	adenosylmethionine-8-amino-7-oxononanoate aminotransferase similar to that found in bacteria	Get druggable targets OG5_128068	All targets in OG5_128068
Mycobacterium ulcerans	adenosylmethionine-8-amino-7-oxononanoate aminotransferase	Get druggable targets OG5_128068	All targets in OG5_128068
Candida albicans	second version of adenosylmethionine-8-amino-7-oxononanoate aminotransferase	Get druggable targets OG5_128068	All targets in OG5_128068
Mycobacterium tuberculosis	Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA	Get druggable targets OG5_128068	All targets in OG5_128068
Mycobacterium leprae	PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA	Get druggable targets OG5_128068	All targets in OG5_128068

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Mycobacterium leprae	Probable 4-aminobutyrate aminotransferase GabT (GAMMA-AMINO-N-BUTYRATE TRANSAMINASE) (GABA TRANSAMINASE) (GLUTAMATE:SUCCINIC SEM	Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA	437 aa	397 aa	28.5 %
Loa Loa (eye worm)	pigment dispersing factor receptor c	glucagon-like peptide 1 receptor	463 aa	388 aa	25.8 %
Mycobacterium tuberculosis	Hypothetical protein	Nonstructural protein 1	230 aa	202 aa	23.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0152	0.7644	0.7015
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0152	0.7644	0.7015
Loa Loa (eye worm)	hypothetical protein	0.0152	0.7644	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0152	0.7644	1
Brugia malayi	Cathepsin L-like precursor	0.0152	0.7644	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0152	0.7644	0.7015
Brugia malayi	Cathepsin L-like precursor	0.0102	0.3869	0.5061
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0152	0.7644	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.0742	0.0971
Onchocerca volvulus		0.0152	0.7644	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0152	0.7644	1
Onchocerca volvulus	Cathepsin L homolog	0.0152	0.7644	1
Leishmania major	cathepsin L-like protease	0.0152	0.7644	0.5
Trypanosoma cruzi	cysteine protease, putative	0.0078	0.2107	0.2757
Brugia malayi	Papain family cysteine protease containing protein	0.0078	0.2107	0.2757
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.0742	0.0971
Echinococcus multilocularis	cysteine protease	0.0152	0.7644	1
Entamoeba histolytica	cysteine proteinase, putative	0.0152	0.7644	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0152	0.7644	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0078	0.2107	0.2757
Loa Loa (eye worm)	ctsf protein	0.0152	0.7644	1
Leishmania major	cathepsin L-like protease	0.0152	0.7644	0.5
Leishmania major	cathepsin L-like protease	0.0152	0.7644	0.5
Onchocerca volvulus		0.0152	0.7644	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0152	0.7644	0.7015
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0152	0.7644	0.7015
Leishmania major	cathepsin L-like protease	0.0152	0.7644	0.5
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.0078	0.2107	0.2757
Onchocerca volvulus		0.0152	0.7644	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0152	0.7644	1
Loa Loa (eye worm)	hypothetical protein	0.0102	0.3869	0.5061
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0152	0.7644	0.7015
Brugia malayi	Papain family cysteine protease containing protein	0.0152	0.7644	1
Loa Loa (eye worm)	hypothetical protein	0.006	0.0742	0.0971
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0152	0.7644	0.7015
Brugia malayi	Cathepsin L-like precursor	0.0152	0.7644	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0152	0.7644	1
Plasmodium vivax	vivapain-2	0.0152	0.7644	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0152	0.7644	1
Entamoeba histolytica	cysteine protease, putative	0.0152	0.7644	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0152	0.7644	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0152	0.7644	0.7015
Echinococcus granulosus	cathepsin l1	0.0152	0.7644	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0152	0.7644	1
Onchocerca volvulus	Cathepsin L homolog	0.0152	0.7644	1
Leishmania major	cathepsin L-like protease	0.0152	0.7644	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0152	0.7644	0.7015
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0152	0.7644	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0152	0.7644	0.7015
Loa Loa (eye worm)	hypothetical protein	0.0102	0.3869	0.5061
Loa Loa (eye worm)	hypothetical protein	0.0102	0.3869	0.5061
Trypanosoma cruzi	cysteine proteinase, putative	0.0078	0.2107	0.2757
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0152	0.7644	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0152	0.7644	0.7015
Brugia malayi	Cathepsin L-like precursor	0.0152	0.7644	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0152	0.7644	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0078	0.2107	0.2757
Plasmodium vivax	vivapain-2	0.0152	0.7644	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0152	0.7644	0.7015
Brugia malayi	Cathepsin L-like precursor	0.0102	0.3869	0.5061
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0102	0.3869	0.2232
Plasmodium vivax	vivapain-1	0.0078	0.2107	0.2757
Schistosoma mansoni	cathepsin F (C01 family)	0.0152	0.7644	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0152	0.7644	0.7015
Mycobacterium tuberculosis	Probable aminotransferase	0.0184	1	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0152	0.7644	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0152	0.7644	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0152	0.7644	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0152	0.7644	0.7015
Loa Loa (eye worm)	fibroinase	0.0152	0.7644	1
Entamoeba histolytica	cysteine proteinase, putative	0.0152	0.7644	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0102	0.3869	0.2232
Onchocerca volvulus	Cathepsin F homolog	0.0152	0.7644	1
Onchocerca volvulus		0.0152	0.7644	1
Onchocerca volvulus		0.0152	0.7644	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0078	0.2107	0.2757
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0152	0.7644	0.7015
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.0742	0.0971
Trypanosoma cruzi	cysteine peptidase, putative	0.0152	0.7644	1
Brugia malayi	Cathepsin L-like precursor	0.0152	0.7644	1
Brugia malayi	cathepsin L-like precursor	0.0102	0.3869	0.5061
Leishmania major	cathepsin L-like protease	0.0152	0.7644	0.5
Mycobacterium tuberculosis	Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA	0.0184	1	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0152	0.7644	0.7015
Loa Loa (eye worm)	cysteine protease	0.0152	0.7644	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0102	0.3869	0.5061
Mycobacterium ulcerans	hypothetical protein	0.0184	1	0.5
Brugia malayi	Cathepsin L-like precursor	0.0152	0.7644	1
Toxoplasma gondii	cathepsin CPL	0.0152	0.7644	0.5
Mycobacterium ulcerans	adenosylmethionine-8-amino-7-oxononanoate aminotransferase	0.0184	1	0.5
Trypanosoma cruzi	cysteine peptidase, putative	0.0152	0.7644	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0152	0.7644	1
Onchocerca volvulus		0.0152	0.7644	1
Onchocerca volvulus		0.0152	0.7644	1
Leishmania major	cathepsin L-like protease	0.0152	0.7644	0.5
Echinococcus granulosus	cathepsin l1	0.0102	0.3869	0.3182
Schistosoma mansoni	cathepsin F (C01 family)	0.0102	0.3869	0.5061
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0152	0.7644	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0152	0.7644	0.7015
Echinococcus multilocularis	cysteine protease	0.0152	0.7644	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0152	0.7644	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0152	0.7644	0.7015
Plasmodium vivax	vivapain-3	0.0078	0.2107	0.2757
Trichomonas vaginalis	acetylornithine aminotransferase, putative	0.0184	1	1
Leishmania major	cathepsin L-like protease	0.0152	0.7644	0.5
Trypanosoma cruzi	cruzipain precursor, putative	0.0152	0.7644	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0152	0.7644	0.7015
Brugia malayi	Papain family cysteine protease containing protein	0.0078	0.2107	0.2757
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0152	0.7644	1
Leishmania major	cysteine peptidase A (CPA)	0.0152	0.7644	0.5
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0152	0.7644	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0152	0.7644	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0152	0.7644	0.7015
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0152	0.7644	0.7015
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0102	0.3869	0.5061
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0152	0.7644	0.7015
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0152	0.7644	0.7015
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0152	0.7644	1
Entamoeba histolytica	cysteine proteinase, putative	0.0102	0.3869	0.3182
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0152	0.7644	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0152	0.7644	1
Plasmodium vivax	unspecified product	0.0078	0.2107	0.2757
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0152	0.7644	0.7015
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0152	0.7644	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0078	0.2107	0.2757
Trypanosoma cruzi	cysteine proteinase, putative	0.0078	0.2107	0.2757
Brugia malayi	Cathepsin L-like precursor	0.0152	0.7644	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0152	0.7644	0.7015

Activities

Activity type	Activity value	Assay description	Source	Reference
AC50 (functional)	6.05 uM	PubChem BioAssay. Mycobacterium tuberculosis BioA enzyme inhibitor Measured in Biochemical System Using Plate Reader - 2163-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	11.2202 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	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)	18.526 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	= 19.9526 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	31.6228 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1473, AID2293, AID2577, AID2578, AID2587, AID2588, AID2589, AID2590, AID2592, AID2593, AID2595, AID2596, AID2597, AID2613, AID2671, AID488845]	ChEMBL.	No reference
Potency (functional)	31.6228 uM	PubChem BioAssay. Inhibitors of Secretory Acid Sphingomyelinase (S-ASM): qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 35.4813 um	PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	35.4813 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)	50.1187 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: Inhibitors of Regulator of G Protein Signaling (RGS) 4: qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504856]	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855]	ChEMBL.	No reference
Potency (functional)	89.1251 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)	100 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: CHEMBL1536441

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 1388452