TDR Targets

Basic information

Technical information

TDR Targets ID: 1380462
Name: 3-(4-chlorophenyl)-2-[[2-(7-methoxy-8-methyl- 2-oxochromen-4-yl)acetyl]amino]propanoic acid
MW: 429.85 | Formula: C22H20ClNO6
H donors: 2 H acceptors: 4 LogP: 3.22 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc2c(c1C)oc(=O)cc2CC(=O)NC(C(=O)O)Cc1ccc(cc1)Cl
InChi: 1S/C22H20ClNO6/c1-12-18(29-2)8-7-16-14(11-20(26)30-21(12)16)10-19(25)24-17(22(27)28)9-13-3-5-15(23)6-4-13/h3-8,11,17H,9-10H2,1-2H3,(H,24,25)(H,27,28)
InChiKey: VCBDJPDTKSOARE-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

3-(4-chlorophenyl)-2-[[2-(7-methoxy-8-methyl-2-oxo-chromen-4-yl)acetyl]amino]propanoic acid
3-(4-chlorophenyl)-2-[[2-(7-methoxy-8-methyl-2-oxo-4-chromenyl)-1-oxoethyl]amino]propanoic acid
3-(4-chlorophenyl)-2-[[2-(2-keto-7-methoxy-8-methyl-chromen-4-yl)acetyl]amino]propionic acid
3-(4-chlorophenyl)-2-[2-(7-methoxy-8-methyl-2-oxo-chromen-4-yl)ethanoylamino]propanoic acid
STOCK1N-44922

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	geminin, DNA replication inhibitor	Starlite/ChEMBL	No references
Homo sapiens	GNAS complex locus	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
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
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
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
Schistosoma japonicum	ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, 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 granulosus	guanine nucleotide binding protein Gs subunit	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 %
Brugia malayi	Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X	geminin, DNA replication inhibitor	209 aa	176 aa	27.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	Cathepsin L-like precursor	0.0479	0.7656	0.7283
Loa Loa (eye worm)	hypothetical protein	0.0326	0.3373	0.2568
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0479	0.7656	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0479	0.7656	1
Onchocerca volvulus		0.0479	0.7656	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0479	0.7656	1
Echinococcus granulosus	cathepsin b	0.0564	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0254	0.1374	0.0443
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0479	0.7656	1
Leishmania major	cathepsin L-like protease	0.0479	0.7656	1
Echinococcus granulosus	cysteine protease	0.0254	0.1374	0.1374
Entamoeba histolytica	cysteine protease, putative	0.0479	0.7656	1
Trypanosoma cruzi	cysteine protease, putative	0.0254	0.1374	0.0326
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0479	0.7656	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0479	0.7656	1
Brugia malayi	Papain family cysteine protease containing protein	0.0479	0.7656	0.7283
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0479	0.7656	1
Trypanosoma cruzi	cruzipain precursor, putative	0.0479	0.7656	0.7372
Plasmodium vivax	vivapain-2	0.0479	0.7656	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0479	0.7656	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0479	0.7656	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0254	0.1374	0.1374
Onchocerca volvulus		0.0479	0.7656	1
Onchocerca volvulus	Cathepsin L homolog	0.0479	0.7656	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0254	0.1374	0.0443
Brugia malayi	cathepsin L-like precursor	0.0326	0.3373	0.2317
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0479	0.7656	1
Brugia malayi	Cathepsin L-like precursor	0.0326	0.3373	0.2317
Onchocerca volvulus		0.0479	0.7656	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0479	0.7656	1
Echinococcus multilocularis	cathepsin b	0.0564	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0479	0.7656	1
Entamoeba histolytica	cysteine proteinase, putative	0.0326	0.3373	0.3182
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0479	0.7656	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0479	0.7656	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0479	0.7656	1
Leishmania major	cathepsin L-like protease	0.0479	0.7656	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0479	0.7656	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0479	0.7656	0.7656
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0479	0.7656	1
Entamoeba histolytica	cysteine proteinase, putative	0.0479	0.7656	1
Loa Loa (eye worm)	hypothetical protein	0.0326	0.3373	0.2568
Echinococcus multilocularis	cathepsin L	0.0254	0.1374	0.1374
Leishmania major	cysteine peptidase A (CPA)	0.0479	0.7656	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0479	0.7656	0.7372
Onchocerca volvulus		0.0479	0.7656	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0479	0.7656	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0479	0.7656	0.7656
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0254	0.1374	0.1374
Giardia lamblia	Cathepsin B precursor	0.0243	0.1083	0.5
Brugia malayi	Cathepsin L-like precursor	0.0479	0.7656	0.7283
Onchocerca volvulus		0.0479	0.7656	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0479	0.7656	0.7656
Brugia malayi	Cathepsin L-like precursor	0.0479	0.7656	0.7283
Loa Loa (eye worm)	cysteine protease	0.0479	0.7656	0.7372
Trypanosoma cruzi	cysteine peptidase, putative	0.0254	0.1374	0.0326
Plasmodium vivax	vivapain-2	0.0479	0.7656	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0479	0.7656	0.7656
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0479	0.7656	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0479	0.7656	0.7372
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0479	0.7656	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0479	0.7656	0.7656
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0254	0.1374	0.0443
Echinococcus multilocularis	cathepsin L cysteine protease	0.0479	0.7656	0.7656
Brugia malayi	Cathepsin L-like precursor	0.0479	0.7656	0.7283
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0564	1	1
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0564	1	1
Leishmania major	cathepsin L-like protease	0.0479	0.7656	1
Leishmania major	cathepsin L-like protease	0.0479	0.7656	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0479	0.7656	1
Toxoplasma gondii	cathepsin CPL	0.0479	0.7656	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0479	0.7656	1
Giardia lamblia	Cathepsin B precursor	0.0243	0.1083	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0479	0.7656	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0479	0.7656	1
Loa Loa (eye worm)	ctsf protein	0.0479	0.7656	0.7372
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0564	1	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0479	0.7656	1
Loa Loa (eye worm)	hypothetical protein	0.0326	0.3373	0.2568
Entamoeba histolytica	cysteine proteinase, putative	0.0479	0.7656	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0479	0.7656	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0479	0.7656	1
Brugia malayi	Cathepsin L-like precursor	0.0326	0.3373	0.2317
Onchocerca volvulus	Cathepsin L homolog	0.0479	0.7656	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0479	0.7656	0.7372
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0479	0.7656	1
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0326	0.3373	0.2317
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0479	0.7656	0.7372
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.0254	0.1374	0.0326
Onchocerca volvulus		0.0479	0.7656	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0479	0.7656	0.7656
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0254	0.1374	0.0443
Echinococcus granulosus	cathepsin l1	0.0479	0.7656	0.7656
Echinococcus granulosus	cathepsin b	0.0564	1	1
Onchocerca volvulus		0.0479	0.7656	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0479	0.7656	0.7656
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0479	0.7656	1
Echinococcus granulosus	cathepsin L cysteine protease	0.0254	0.1374	0.1374
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0564	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0479	0.7656	1
Trypanosoma cruzi	cysteine proteinase, putative	0.0254	0.1374	0.0326
Echinococcus multilocularis	cathepsin b	0.0564	1	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0254	0.1374	0.1374
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0479	0.7656	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0479	0.7656	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0479	0.7656	1
Echinococcus multilocularis	cysteine protease	0.0479	0.7656	0.7656
Loa Loa (eye worm)	fibroinase	0.0479	0.7656	0.7372
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0243	0.1083	0.1083
Trypanosoma cruzi	cysteine peptidase, putative	0.0479	0.7656	0.7372
Onchocerca volvulus	Cathepsin F homolog	0.0479	0.7656	1
Echinococcus granulosus	cathepsin L	0.0254	0.1374	0.1374
Echinococcus granulosus	cathepsin l1	0.0326	0.3373	0.3373
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0479	0.7656	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0479	0.7656	1
Brugia malayi	Cathepsin L-like precursor	0.0479	0.7656	0.7283
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0326	0.3373	0.3484
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0564	1	1
Leishmania major	cathepsin L-like protease	0.0479	0.7656	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0479	0.7656	1
Loa Loa (eye worm)	hypothetical protein	0.0564	1	1
Leishmania major	cathepsin L-like protease	0.0479	0.7656	1
Echinococcus multilocularis	cysteine protease	0.0479	0.7656	0.7656
Trypanosoma cruzi	cysteine proteinase, putative	0.0254	0.1374	0.0326
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0479	0.7656	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0479	0.7656	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0326	0.3373	0.3484
Brugia malayi	Cathepsin L-like precursor	0.0479	0.7656	0.7283
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0326	0.3373	0.2568
Leishmania major	cathepsin L-like protease	0.0479	0.7656	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0479	0.7656	0.7372
Schistosoma mansoni	cathepsin F (C01 family)	0.0326	0.3373	0.3373
Loa Loa (eye worm)	hypothetical protein	0.0479	0.7656	0.7372
Leishmania major	cathepsin L-like protease	0.0479	0.7656	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0479	0.7656	1
Giardia lamblia	Cathepsin B precursor	0.0243	0.1083	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	1.0323 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	11.6891 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)	12.5893 uM	PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	14.7157 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)	39.8107 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)	= 89.1251 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory)	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: CHEMBL1513461

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 1380462