TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 453.486 | Formula: C23H20FN3O4S
H donors: 1 H acceptors: 2 LogP: 3.6 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1)/N=C/1\SC(C(=O)N1Cc1ccco1)CC(=O)Nc1ccccc1F
InChi: 1S/C23H20FN3O4S/c1-30-16-10-8-15(9-11-16)25-23-27(14-17-5-4-12-31-17)22(29)20(32-23)13-21(28)26-19-7-3-2-6-18(19)24/h2-12,20H,13-14H2,1H3,(H,26,28)/b25-23-
InChiKey: RLSZUXFYPBXFOS-BZZOAKBMSA-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	glucagon-like peptide 1 receptor	Starlite/ChEMBL	No references
Mus musculus	RAR-related orphan receptor gamma	Starlite/ChEMBL	No references
Homo sapiens	GNAS complex locus	Starlite/ChEMBL	No references
Homo sapiens	aldehyde dehydrogenase 1 family, member A1	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
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	Get druggable targets OG5_126638	All targets in OG5_126638
Mycobacterium ulcerans	aldehyde dehydrogenase	Get druggable targets OG5_126638	All targets in OG5_126638
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
Leishmania braziliensis	aldehyde dehydrogenase, mitochondrial precursor	Get druggable targets OG5_126638	All targets in OG5_126638
Toxoplasma gondii	aldehyde dehydrogenase	Get druggable targets OG5_126638	All targets in OG5_126638
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	Get druggable targets OG5_126638	All targets in OG5_126638
Schistosoma japonicum	ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative	Get druggable targets OG5_126638	All targets in OG5_126638
Schistosoma mansoni	aldehyde dehydrogenase	Get druggable targets OG5_126638	All targets in OG5_126638
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma japonicum	Aldehyde dehydrogenase X, mitochondrial precursor, putative	Get druggable targets OG5_126638	All targets in OG5_126638
Leishmania infantum	aldehyde dehydrogenase, mitochondrial precursor	Get druggable targets OG5_126638	All targets in OG5_126638
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	Get druggable targets OG5_126638	All targets in OG5_126638
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	Get druggable targets OG5_126638	All targets in OG5_126638
Leishmania donovani	aldehyde dehydrogenase, mitochondrial precursor	Get druggable targets OG5_126638	All targets in OG5_126638
Schistosoma mansoni	aldehyde dehydrogenase	Get druggable targets OG5_126638	All targets in OG5_126638
Leishmania mexicana	aldehyde dehydrogenase, mitochondrial precursor	Get druggable targets OG5_126638	All targets in OG5_126638
Candida albicans	Mitochondrial aldehyde dehydrogenase	Get druggable targets OG5_126638	All targets in OG5_126638
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Candida albicans	aldehyde dehydrogenase	Get druggable targets OG5_126638	All targets in OG5_126638
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 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
Neospora caninum	hypothetical protein	Get druggable targets OG5_126638	All targets in OG5_126638
Mycobacterium ulcerans	aldehyde dehydrogenase	Get druggable targets OG5_126638	All targets in OG5_126638
Schistosoma japonicum	Aldehyde dehydrogenase, mitochondrial precursor, putative	Get druggable targets OG5_126638	All targets in OG5_126638
Schistosoma japonicum	ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Candida albicans	aldehyde dehydrogenase	Get druggable targets OG5_126638	All targets in OG5_126638
Candida albicans	Mitochondrial aldehyde dehydrogenase	Get druggable targets OG5_126638	All targets in OG5_126638
Mycobacterium ulcerans	aldehyde dehydrogenase	Get druggable targets OG5_126638	All targets in OG5_126638
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma japonicum	Retinal dehydrogenase 1, putative	Get druggable targets OG5_126638	All targets in OG5_126638

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 %
Mycobacterium tuberculosis	Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1	aldehyde dehydrogenase 1 family, member A1	501 aa	456 aa	33.3 %
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
Brugia malayi	Hypothetical zinc metalloproteinase T16A9.4	0.0111	0.3239	0.3239
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.1271	0.1271
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0539	0.0539
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.1271	0.1271
Schistosoma mansoni	hypothetical protein	0.0029	0.0074	0.023
Loa Loa (eye worm)	hypothetical protein	0.0111	0.3239	0.3239
Loa Loa (eye worm)	hypothetical protein	0.0082	0.2121	0.2121
Loa Loa (eye worm)	hypothetical protein	0.0084	0.2196	0.2196
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.1271	0.1271
Schistosoma mansoni	family M13 unassigned peptidase (M13 family)	0.0029	0.0074	0.023
Schistosoma mansoni	hypothetical protein	0.0029	0.0074	0.023
Schistosoma mansoni	aldehyde dehydrogenase	0.0073	0.1776	0.5484
Loa Loa (eye worm)	hypothetical protein	0.0084	0.2196	0.2196
Onchocerca volvulus		0.0055	0.1078	0.5
Echinococcus multilocularis	endothelin converting enzyme 1	0.0111	0.3239	1
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0073	0.1776	0.3222
Schistosoma mansoni	hypothetical protein	0.0029	0.0074	0.023
Loa Loa (eye worm)	hypothetical protein	0.0084	0.2196	0.2196
Loa Loa (eye worm)	hypothetical protein	0.0055	0.1078	0.1078
Loa Loa (eye worm)	peptidase family M13 containing protein	0.0082	0.2121	0.2121
Schistosoma mansoni	hypothetical protein	0.0041	0.0539	0.1665
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0073	0.1776	0.3222
Loa Loa (eye worm)	angiotensin-converting enzyme family protein	0.0287	1	1
Schistosoma mansoni	family M13 unassigned peptidase (M13 family)	0.0056	0.1117	0.345
Loa Loa (eye worm)	hypothetical protein	0.006	0.1271	0.1271
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.1081	0.3337
Loa Loa (eye worm)	hypothetical protein	0.0082	0.2121	0.2121
Loa Loa (eye worm)	hypothetical protein	0.0082	0.2121	0.2121
Schistosoma mansoni	aldehyde dehydrogenase	0.0073	0.1776	0.5484
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.1081	0.3337
Loa Loa (eye worm)	hypothetical protein	0.0082	0.2121	0.2121
Schistosoma mansoni	neprilysin-2 (M13 family)	0.0056	0.1117	0.345
Schistosoma mansoni	hypothetical protein	0.0029	0.0074	0.023
Echinococcus granulosus	endothelin converting enzyme 1	0.0111	0.3239	1
Schistosoma mansoni	family M13 non-peptidase homologue (M13 family)	0.0056	0.1117	0.345
Loa Loa (eye worm)	hypothetical protein	0.0111	0.3239	0.3239
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.1081	0.3337
Schistosoma mansoni	family M13 unassigned peptidase (M13 family)	0.0056	0.1117	0.345
Schistosoma mansoni	Nep2 peptidase (M13 family)	0.0056	0.1117	0.345
Loa Loa (eye worm)	hypothetical protein	0.0084	0.2196	0.2196
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.1081	0.1081
Loa Loa (eye worm)	peptidase family M13 containing protein	0.0082	0.2121	0.2121
Mycobacterium tuberculosis	Probable zinc metalloprotease Zmp1	0.0111	0.3239	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0041	0.0539	0.0539
Mycobacterium ulcerans	zinc metalloprotease	0.0111	0.3239	1
Loa Loa (eye worm)	hypothetical protein	0.0084	0.2196	0.2196
Brugia malayi	Peptidase family M13 containing protein	0.0111	0.3239	0.3239
Schistosoma mansoni	hypothetical protein	0.0029	0.0074	0.023
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0073	0.1776	0.5
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.1081	0.1081
Schistosoma mansoni	neprilysin	0.0029	0.0074	0.023
Loa Loa (eye worm)	hypothetical protein	0.0084	0.2196	0.2196
Schistosoma mansoni	family M13 unassigned peptidase (M13 family)	0.0111	0.3239	1
Loa Loa (eye worm)	hypothetical protein	0.0111	0.3239	0.3239
Mycobacterium leprae	probable zinc metalloprotease	0.0111	0.3239	0.5
Schistosoma mansoni	hypothetical protein	0.0029	0.0074	0.023
Toxoplasma gondii	peptidase family M13 protein	0.0111	0.3239	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.7943 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)	= 2.5119 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)	= 6.3096 um	PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	12.5893 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 15.8489 um	PUBCHEM_BIOASSAY: qHTS Assay for Small Molecule Inhibitors of Mitochondrial Division or Activators of Mitochondrial Fusion. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	16.3601 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)	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)	= 22.3872 um	PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	23.1093 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

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23
Plasmodium falciparum	ChEMBL23
Saccharomyces cerevisiae	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: CHEMBL3197082

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1879293