TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 462.326 | Formula: C22H21Cl2N3O4
H donors: 1 H acceptors: 3 LogP: 4.25 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: O=C(CN(C(=O)c1ccccc1OCc1c(C)noc1C)C)Nc1ccc(c(c1)Cl)Cl
InChi: 1S/C22H21Cl2N3O4/c1-13-17(14(2)31-26-13)12-30-20-7-5-4-6-16(20)22(29)27(3)11-21(28)25-15-8-9-18(23)19(24)10-15/h4-10H,11-12H2,1-3H3,(H,25,28)
InChiKey: GVZXBKWEEQSVIH-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

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	GNAS complex locus	Starlite/ChEMBL	No references
Homo sapiens	ATPase family, AAA domain containing 5	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
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
Echinococcus granulosus	guanine nucleotide binding protein Gs 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
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	Get druggable targets OG5_139225	All targets in OG5_139225
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 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
Schistosoma mansoni	GTP-binding protein alpha subunit gna	GNAS complex locus	394 aa	450 aa	28.7 %
Loa Loa (eye worm)	pigment dispersing factor receptor c	glucagon-like peptide 1 receptor	463 aa	388 aa	25.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	cellular tumor antigen P53	0.0048	0.0211	0.0364
Entamoeba histolytica	glycylpeptide N-tetradecanoyltransferase, putative	0.0551	0.5495	1
Mycobacterium tuberculosis	Probable short-chain type dehydrogenase/reductase	0.0056	0.0299	0.1101
Brugia malayi	3-hydroxyacyl-CoA dehydrogenase type II	0.0056	0.0299	0.0525
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0288	0.0505
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0079	0.0123
Loa Loa (eye worm)	hypothetical protein	0.0041	0.014	0.0235
Echinococcus granulosus	Niemann Pick C1 protein	0.0097	0.0722	0.1315
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0056	0.0299	1
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0226	0.2078	1
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0201	0.1824	0.3307
Echinococcus granulosus	beta LACTamase domain containing family member	0.0035	0.0079	0.0143
Echinococcus multilocularis	protein patched	0.0041	0.0143	0.0132
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0288	0.0505
Schistosoma mansoni	hypothetical protein	0.0041	0.014	0.0235
Brugia malayi	Pre-SET motif family protein	0.0201	0.1824	0.3307
Trypanosoma cruzi	N-myristoyl transferase, putative	0.0551	0.5495	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.0288	0.0505
Onchocerca volvulus		0.0229	0.2117	1
Brugia malayi	CHE-14 protein	0.0041	0.0143	0.024
Trypanosoma brucei	N-myristoyltransferase	0.0551	0.5495	1
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0041	0.0143	0.024
Echinococcus multilocularis	sterol regulatory element binding protein	0.0041	0.0143	0.0132
Onchocerca volvulus		0.0048	0.0211	0.0947
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0056	0.0299	1
Plasmodium vivax	hypothetical protein, conserved	0.0035	0.0079	0.0123
Loa Loa (eye worm)	N-myristoyltransferase 2	0.0551	0.5495	1
Mycobacterium leprae	conserved hypothetical protein	0.0035	0.0079	0.5
Onchocerca volvulus		0.0035	0.0079	0.032
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0079	0.0123
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0079	0.0123
Plasmodium falciparum	glycylpeptide N-tetradecanoyltransferase	0.0551	0.5495	0.5
Brugia malayi	latrophilin 2 splice variant baaae	0.0041	0.014	0.0235
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.034	0.06
Onchocerca volvulus		0.0035	0.0079	0.032
Echinococcus multilocularis	expressed conserved protein	0.0091	0.0661	0.065
Echinococcus granulosus	sterol regulatory element binding protein	0.0041	0.0143	0.026
Toxoplasma gondii	ABC1 family protein	0.0035	0.0079	1
Leishmania major	N-myristoyl transferase, putative	0.0551	0.5495	1
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0098	0.0738	0.1325
Brugia malayi	beta-lactamase	0.0035	0.0079	0.0123
Leishmania major	3-oxoacyl-(acyl-carrier protein) reductase, putative	0.0056	0.0299	0.0407
Schistosoma mansoni	hypothetical protein	0.004	0.0127	0.0212
Mycobacterium leprae	Probable lipase LipE	0.0035	0.0079	0.5
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0211	0.0364
Schistosoma mansoni	hypothetical protein	0.004	0.0127	0.0212
Brugia malayi	Niemann-Pick C1 protein precursor	0.0097	0.0722	0.1297
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0035	0.0079	0.0068
Echinococcus multilocularis	protein dispatched 1	0.0047	0.0205	0.0194
Trichomonas vaginalis	conserved hypothetical protein	0.0041	0.0143	0.0119
Echinococcus granulosus	expressed conserved protein	0.0091	0.0661	0.1203
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0079	0.0123
Plasmodium vivax	glycylpeptide N-tetradecanoyltransferase, putative	0.0551	0.5495	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0079	0.0123
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.034	0.06
Echinococcus granulosus	Niemann Pick C1 protein	0.0138	0.1158	0.2107
Onchocerca volvulus		0.0035	0.0079	0.032
Schistosoma mansoni	3-hydroxyacyl-CoA dehydrogenase	0.0056	0.0299	0.0525
Schistosoma mansoni	N-myristoyltransferase	0.0551	0.5495	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0079	0.0123
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0288	0.0505
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.034	0.06
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0079	0.0123
Schistosoma mansoni	patched 1	0.0041	0.0143	0.024
Echinococcus multilocularis	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.0056	0.0299	0.0288
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.0288	0.0524
Echinococcus granulosus	glycylpeptide N tetradecanoyltransferase	0.0551	0.5495	1
Trypanosoma cruzi	N-myristoyl transferase, putative	0.0551	0.5495	1
Trichomonas vaginalis	N-myristoyl transferase, putative	0.0362	0.351	0.6335
Echinococcus multilocularis	Niemann Pick C1 protein	0.0097	0.0722	0.0712
Trichomonas vaginalis	N-myristoyl transferase, putative	0.0551	0.5495	1
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0241	0.0419
Echinococcus multilocularis	glycylpeptide N tetradecanoyltransferase	0.0551	0.5495	0.5489
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0143	0.024
Giardia lamblia	CDC72	0.0551	0.5495	0.5
Schistosoma mansoni	hypothetical protein	0.004	0.0127	0.0212
Loa Loa (eye worm)	hypothetical protein	0.006	0.034	0.06
Brugia malayi	beta-lactamase family protein	0.0035	0.0079	0.0123
Loa Loa (eye worm)	3-hydroxyacyl-CoA dehydrogenase type II	0.0052	0.0259	0.0452
Echinococcus granulosus	Protein patched homolog 1	0.0041	0.0143	0.026
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.0288	0.0277
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.0288	0.0505
Echinococcus granulosus	tumor protein p63	0.0327	0.3144	0.5723
Echinococcus granulosus	histone lysine methyltransferase setb	0.0029	0.0011	0.002
Echinococcus multilocularis	Niemann Pick C1 protein	0.0138	0.1158	0.1148
Trypanosoma brucei	N-myristoyl transferase, putative	0.0551	0.5495	1
Loa Loa (eye worm)	beta-lactamase	0.0035	0.0079	0.0123
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.0288	0.0277
Brugia malayi	N-myristoyltransferase 2	0.0551	0.5495	1
Loa Loa (eye worm)	hypothetical protein	0.0097	0.0722	0.1297
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0035	0.0079	0.0123
Echinococcus multilocularis	tumor protein p63	0.0327	0.3144	0.3137
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0035	0.0079	0.0123
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0079	0.0123
Schistosoma mansoni	hypothetical protein	0.004	0.0127	0.0212
Trichomonas vaginalis	set domain proteins, putative	0.0229	0.2117	0.3764
Echinococcus granulosus	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.0056	0.0299	0.0544
Brugia malayi	beta-lactamase family protein	0.0035	0.0079	0.0123
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.0288	0.0524

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	2.8184 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)	9.1962 uM	PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125]	ChEMBL.	No reference
Potency (functional)	10 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (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, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850]	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)	32.6427 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)	35.4813 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249]	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PubChem BioAssay. Inhibitors of Secretory Acid Sphingomyelinase (S-ASM): qHTS. (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: CHEMBL1708793

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 1519140