TDR Targets

Basic information

Technical information

TDR Targets ID: 1522094
Name: T5228631
MW: 372.42 | Formula: C22H20N4O2
H donors: 1 H acceptors: 3 LogP: 3.7 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: Cc1nc2ccccc2c(c1)C(=O)Nc1c(=O)n(n(c1C)C)c1ccccc1
InChi: 1S/C22H20N4O2/c1-14-13-18(17-11-7-8-12-19(17)23-14)21(27)24-20-15(2)25(3)26(22(20)28)16-9-5-4-6-10-16/h4-13H,1-3H3,(H,24,27)
InChiKey: AJBLDDIWAQSGLH-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

ZINC02632273
MLS000569729
SMR000155196

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
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
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
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	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 japonicum	ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative	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
Loa Loa (eye worm)	pigment dispersing factor receptor c	glucagon-like peptide 1 receptor	463 aa	388 aa	25.8 %
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	Carboxylesterase family protein	0.0793	1	1
Brugia malayi	hypothetical protein	0.0134	0.1067	0.1067
Loa Loa (eye worm)	hypothetical protein	0.006	0.0067	0.0067
Mycobacterium ulcerans	carboxylesterase, LipT	0.0134	0.1067	0.5
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.0067	0.0067
Echinococcus multilocularis	acetylcholinesterase	0.0793	1	1
Loa Loa (eye worm)	hypothetical protein	0.0793	1	1
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0134	0.1067	0.5
Brugia malayi	Carboxylesterase family protein	0.0134	0.1067	0.1067
Onchocerca volvulus		0.0134	0.1067	0.5
Echinococcus granulosus	BC026374 protein S09 family	0.0134	0.1067	0.1067
Brugia malayi	Carboxylesterase family protein	0.0134	0.1067	0.1067
Loa Loa (eye worm)	hypothetical protein	0.0134	0.1067	0.1067
Loa Loa (eye worm)	hypothetical protein	0.0134	0.1067	0.1067
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0134	0.1067	0.1067
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0134	0.1067	0.5
Echinococcus granulosus	para nitrobenzyl esterase	0.0134	0.1067	0.1067
Echinococcus multilocularis	para nitrobenzyl esterase	0.0134	0.1067	0.1067
Schistosoma mansoni	acetylcholinesterase	0.0134	0.1067	0.1067
Schistosoma mansoni	gliotactin	0.0134	0.1067	0.1067
Echinococcus granulosus	acetylcholinesterase	0.0793	1	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0793	1	1
Brugia malayi	Carboxylesterase family protein	0.0134	0.1067	0.1067
Loa Loa (eye worm)	hypothetical protein	0.0134	0.1067	0.1067
Brugia malayi	Carboxylesterase family protein	0.0134	0.1067	0.1067
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0134	0.1067	0.5
Echinococcus multilocularis	neuroligin	0.0134	0.1067	0.1067
Onchocerca volvulus		0.0134	0.1067	0.5
Onchocerca volvulus		0.0134	0.1067	0.5
Loa Loa (eye worm)	carboxylesterase	0.0134	0.1067	0.1067
Schistosoma mansoni	BC026374 protein (S09 family)	0.0134	0.1067	0.1067
Loa Loa (eye worm)	hypothetical protein	0.0793	1	1
Loa Loa (eye worm)	hypothetical protein	0.0134	0.1067	0.1067
Loa Loa (eye worm)	hypothetical protein	0.0134	0.1067	0.1067
Loa Loa (eye worm)	hypothetical protein	0.0134	0.1067	0.1067
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0134	0.1067	0.1067
Echinococcus granulosus	acetylcholinesterase	0.0793	1	1
Loa Loa (eye worm)	hypothetical protein	0.0134	0.1067	0.1067
Loa Loa (eye worm)	carboxylesterase	0.0134	0.1067	0.1067
Echinococcus multilocularis	carboxylesterase 5A	0.0793	1	1
Loa Loa (eye worm)	carboxylesterase	0.0793	1	1
Echinococcus multilocularis	acetylcholinesterase	0.0793	1	1
Echinococcus granulosus	neuroligin	0.0134	0.1067	0.1067
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.0067	0.0067
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0134	0.1067	0.1067
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0134	0.1067	0.1067
Onchocerca volvulus		0.0134	0.1067	0.5
Trichomonas vaginalis	spcc417.12 protein, putative	0.0134	0.1067	0.5
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0134	0.1067	0.5
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.0067	0.0067
Echinococcus granulosus	carboxylesterase 5A	0.0793	1	1
Onchocerca volvulus		0.0134	0.1067	0.5
Loa Loa (eye worm)	acetylcholinesterase 1	0.0793	1	1
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0134	0.1067	0.1067
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0134	0.1067	0.1067
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0134	0.1067	0.1067

Activities

Activity type	Activity value	Assay description	Source	Reference
AC50 (functional)		PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active	ChEMBL.	No reference
AC50 (functional)		PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active	ChEMBL.	No reference
AC50 (functional)		PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active	ChEMBL.	No reference
AC50 (functional)		PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active	ChEMBL.	No reference
AC50 (functional)		PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active	ChEMBL.	No reference
Potency (functional)	11.2202 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)	14.1254 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	20.7865 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 for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	ChEMBL.	No reference
Potency (functional)	44.6684 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

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: CHEMBL1742232

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1522094