TDR Targets

Basic information

Technical information

TDR Targets ID: 1310831
Name: 2-(4H-chromeno[3,4-d]pyrazol-1-yl)-N-(3,4,5-t rimethoxyphenyl)acetamide
MW: 395.409 | Formula: C21H21N3O5
H donors: 1 H acceptors: 2 LogP: 2.36 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc(NC(=O)Cn2ncc3c2c2ccccc2OC3)cc(c1OC)OC
InChi: 1S/C21H21N3O5/c1-26-17-8-14(9-18(27-2)21(17)28-3)23-19(25)11-24-20-13(10-22-24)12-29-16-7-5-4-6-15(16)20/h4-10H,11-12H2,1-3H3,(H,23,25)
InChiKey: ZPYNUIIYJYWODN-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-(4H-chromeno[3,4-d]pyrazol-1-yl)-N-(3,4,5-trimethoxyphenyl)ethanamide
MLS000118986
SMR000095925

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
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
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
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
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	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 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

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 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	Choline O-acetyltransferase	0.0026	0.0234	0.0465
Trichomonas vaginalis	penicillin-binding protein, putative	0.0041	0.0853	1
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0853	0.1692
Echinococcus multilocularis	choline O acetyltransferase	0.0026	0.0234	0.0465
Trypanosoma brucei	carnitine O-acetyltransferase, putative	0.0026	0.0234	0.2747
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0041	0.0853	0.0853
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0021	0	0.5
Loa Loa (eye worm)	carnitine O-palmitoyltransferase I isoform	0.0026	0.0234	0.0465
Trichomonas vaginalis	esterase, putative	0.0041	0.0853	1
Echinococcus multilocularis	carnitine O palmitoyltransferase 2	0.0026	0.0234	0.0465
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0021	0	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0143	0.5029	0.998
Trypanosoma cruzi	carnitine O-acetyltransferase, putative	0.0026	0.0234	0.0465
Onchocerca volvulus		0.0041	0.0853	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0026	0.0234	0.0465
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0143	0.5029	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0026	0.0234	0.0465
Schistosoma mansoni	choline o-acyltransferase	0.0026	0.0234	0.0466
Mycobacterium ulcerans	lipase LipD	0.0041	0.0853	1
Leishmania major	hypothetical protein, conserved	0.0041	0.0853	0.1692
Brugia malayi	Choline/Carnitine o-acyltransferase family protein	0.0026	0.0234	0.0465
Brugia malayi	Choline/Carnitine o-acyltransferase family protein	0.0144	0.5038	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0026	0.0234	0.0465
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0143	0.5029	0.998
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0041	0.0853	0.0853
Trypanosoma cruzi	carnitine O-palmitoyltransferase II, putative	0.0026	0.0234	0.0465
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0853	0.1692
Mycobacterium tuberculosis	Probable lipase LipE	0.0041	0.0853	0.0853
Mycobacterium leprae	conserved hypothetical protein	0.0041	0.0853	0.5
Trypanosoma cruzi	choline/carnitine O-acyltransferase, putative	0.0026	0.0234	0.0465
Onchocerca volvulus		0.0041	0.0853	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.0041	0.0853	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0143	0.5029	1
Leishmania major	carnitine/choline acetyltransferase, putative	0.0026	0.0234	0.0465
Plasmodium vivax	hypothetical protein, conserved	0.0041	0.0853	1
Mycobacterium ulcerans	beta-lactamase	0.0041	0.0853	1
Trypanosoma cruzi	choline/carnitine O-acyltransferase, putative	0.0144	0.5038	1
Mycobacterium tuberculosis	Probable hydrolase	0.0041	0.0853	0.0853
Toxoplasma gondii	ABC1 family protein	0.0041	0.0853	1
Trypanosoma cruzi	carnitine/choline acetyltransferase, putative	0.0026	0.0234	0.0465
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0853	0.1692
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0041	0.0853	0.1696
Mycobacterium tuberculosis	Conserved protein	0.0041	0.0853	0.0853
Mycobacterium tuberculosis	Probable esterase LipL	0.0041	0.0853	0.0853
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0853	0.1692
Trypanosoma cruzi	carnitine/choline acetyltransferase, putative	0.0026	0.0234	0.0465
Brugia malayi	beta-lactamase	0.0041	0.0853	0.1692
Echinococcus granulosus	choline O acetyltransferase	0.0026	0.0234	0.0465
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0041	0.0853	0.1692
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0234	0.0465
Trypanosoma brucei	hypothetical protein, conserved	0.0026	0.0234	0.2747
Mycobacterium tuberculosis	Probable lipase LipD	0.0041	0.0853	0.0853
Mycobacterium tuberculosis	Conserved protein	0.0041	0.0853	0.0853
Loa Loa (eye worm)	choline O-acetyltransferase	0.0026	0.0234	0.0465
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0143	0.5029	0.998
Onchocerca volvulus		0.0041	0.0853	1
Loa Loa (eye worm)	choline/Carnitine O-acyltransferase	0.0026	0.0234	0.0465
Trypanosoma cruzi	hypothetical protein, conserved	0.0026	0.0234	0.0465
Trichomonas vaginalis	D-aminoacylase, putative	0.0041	0.0853	1
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0021	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0853	0.1692
Leishmania major	choline/Carnitine o-acyltransferase-like protein	0.0144	0.5038	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0041	0.0853	1
Trypanosoma brucei	hypothetical protein, conserved	0.0041	0.0853	1
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0021	0	0.5
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0041	0.0853	0.0853
Schistosoma mansoni	choline o-acyltransferase	0.0026	0.0234	0.0466
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0041	0.0853	1
Echinococcus granulosus	carnitine O palmitoyltransferase 2	0.0026	0.0234	0.0465
Trypanosoma brucei	carnitine O-palmitoyltransferase, putative	0.0026	0.0234	0.2747
Mycobacterium tuberculosis	Conserved protein	0.0041	0.0853	0.0853
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0041	0.0853	0.1692
Echinococcus multilocularis	carnitine O palmitoyltransferase 1, liver	0.0144	0.5038	1
Brugia malayi	beta-lactamase family protein	0.0041	0.0853	0.1692
Brugia malayi	beta-lactamase family protein	0.0041	0.0853	0.1692
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0143	0.5029	0.998
Trypanosoma cruzi	choline/carnitine O-acyltransferase, putative	0.0144	0.5038	1
Trypanosoma brucei	carnitine O-palmitoyltransferase II, putative	0.0026	0.0234	0.2747
Trypanosoma cruzi	hypothetical protein, conserved	0.0041	0.0853	0.1692
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0143	0.5029	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0143	0.5029	0.998
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0041	0.0853	0.1696
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0143	0.5029	0.998
Brugia malayi	Choline/Carnitine o-acyltransferase family protein	0.0026	0.0234	0.0465
Trypanosoma cruzi	hypothetical protein, conserved	0.0026	0.0234	0.0465
Echinococcus granulosus	carnitine O palmitoyltransferase 1 liver	0.0144	0.5038	1
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0041	0.0853	0.1692
Loa Loa (eye worm)	beta-lactamase	0.0041	0.0853	0.1692
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0021	0	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.0041	0.0853	0.1692
Mycobacterium ulcerans	hypothetical protein	0.0041	0.0853	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0041	0.0853	1
Brugia malayi	Choline O-acetyltransferase	0.0026	0.0234	0.0465
Leishmania major	carnitine palmitoyltransferase-like protein	0.0026	0.0234	0.0465
Mycobacterium leprae	Probable lipase LipE	0.0041	0.0853	0.5
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0853	0.1692
Trypanosoma brucei	carnitine O-palmitoyltransferase II, putative	0.0026	0.0234	0.2747
Loa Loa (eye worm)	hypothetical protein	0.0144	0.5038	1
Trypanosoma cruzi	choline/carnitine O-acetyltransferase, putative	0.0026	0.0234	0.0465
Echinococcus granulosus	beta LACTamase domain containing family member	0.0041	0.0853	0.1692
Mycobacterium ulcerans	esterase/lipase LipP	0.0041	0.0853	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.7943 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)	3.2944 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)	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)	= 39.8107 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]	ChEMBL.	No reference
Potency (functional)	= 44.6684 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]	ChEMBL.	No reference
Potency (functional)	= 44.6684 um	PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]	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: CHEMBL1428255

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 1310831