TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 333.793 | Formula: C15H12ClN3O2S
H donors: 1 H acceptors: 3 LogP: 3.84 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: O=C(c1oc2c(c1C)cccc2Cl)Nc1nnc(s1)C1CC1
InChi: 1S/C15H12ClN3O2S/c1-7-9-3-2-4-10(16)12(9)21-11(7)13(20)17-15-19-18-14(22-15)8-5-6-8/h2-4,8H,5-6H2,1H3,(H,17,19,20)
InChiKey: AKMYPJMMCOFAHJ-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	polymerase (DNA directed), eta	Starlite/ChEMBL	No references
Homo sapiens	parathyroid hormone 1 receptor	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus granulosus	dna polymerase eta	Get druggable targets OG5_128521	All targets in OG5_128521
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	Pc21g17280 protein, related	Get druggable targets OG5_128521	All targets in OG5_128521
Leishmania mexicana		Get druggable targets OG5_128521	All targets in OG5_128521
Leishmania infantum	DNA polymerase eta, putative	Get druggable targets OG5_128521	All targets in OG5_128521
Toxoplasma gondii	ImpB/MucB/SamB family protein	Get druggable targets OG5_128521	All targets in OG5_128521
Echinococcus multilocularis	dna polymerase eta	Get druggable targets OG5_128521	All targets in OG5_128521
Leishmania braziliensis	DNA polymerase eta, putative	Get druggable targets OG5_128521	All targets in OG5_128521
Schistosoma mansoni	DNA polymerase eta	Get druggable targets OG5_128521	All targets in OG5_128521
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
Trypanosoma congolense	DNA polymerase eta, putative	Get druggable targets OG5_128521	All targets in OG5_128521
Trypanosoma cruzi	DNA polymerase eta, putative	Get druggable targets OG5_128521	All targets in OG5_128521
Schistosoma japonicum	ko:K04588 secretin receptor, putative	Get druggable targets OG5_139196	All targets in OG5_139196
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
Candida albicans	similar to S. cerevisiae DNA polymerase pol-eta, involved in the bypass of distorted DNA lesions	Get druggable targets OG5_128521	All targets in OG5_128521
Schistosoma japonicum	ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Leishmania braziliensis	DNA polymerase eta, putative	Get druggable targets OG5_128521	All targets in OG5_128521
Brugia malayi	ImpB/MucB/SamB family protein	Get druggable targets OG5_128521	All targets in OG5_128521
Leishmania mexicana	DNA polymerase eta, putative	Get druggable targets OG5_128521	All targets in OG5_128521
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Cryptosporidium parvum	DinB/family X-type DNA polymerase	Get druggable targets OG5_128521	All targets in OG5_128521
Trypanosoma brucei	DNA polymerase eta, putative	Get druggable targets OG5_128521	All targets in OG5_128521
Leishmania major	DNA polymerase eta, putative	Get druggable targets OG5_128521	All targets in OG5_128521
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Trypanosoma cruzi	DNA polymerase eta, putative	Get druggable targets OG5_128521	All targets in OG5_128521
Schistosoma japonicum	ko:K03509 DNA polymerase eta subunit, putative	Get druggable targets OG5_128521	All targets in OG5_128521
Leishmania major	DNA polymerase eta, putative	Get druggable targets OG5_128521	All targets in OG5_128521
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	Get druggable targets OG5_131088	All targets in OG5_131088
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128521	All targets in OG5_128521
Trypanosoma brucei gambiense	DNA polymerase eta, putative	Get druggable targets OG5_128521	All targets in OG5_128521
Schistosoma japonicum	ko:K03509 DNA polymerase eta subunit, putative	Get druggable targets OG5_128521	All targets in OG5_128521
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Candida albicans	similar to S. cerevisiae DNA polymerase pol-eta, involved in the bypass of distorted DNA lesions	Get druggable targets OG5_128521	All targets in OG5_128521
Leishmania infantum	DNA polymerase eta, putative	Get druggable targets OG5_128521	All targets in OG5_128521

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
Echinococcus multilocularis	GPCR, family 2	0.0019	0.048	0.048
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.075	0.1904
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.2771	1
Echinococcus granulosus	dna polymerase eta	0.0054	0.2697	0.2697
Echinococcus multilocularis	dna polymerase eta	0.0054	0.2697	0.2697
Echinococcus multilocularis	muscleblind protein 1	0.0169	1	1
Leishmania major	DNA polymerase eta, putative	0.0054	0.2697	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.075	0.1904
Schistosoma mansoni	hypothetical protein	0.0019	0.048	0.1733
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0023	0.075	0.075
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.3085	0.3085
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.075	0.1904
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.2771	0.2771
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.075	0.1904
Entamoeba histolytica	deoxycytidyl transferase, putative	0.0023	0.075	0.5
Schistosoma mansoni	DNA polymerase eta	0.0054	0.2697	0.9733
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0019	0.048	0.048
Brugia malayi	ImpB/MucB/SamB family protein	0.0054	0.2697	0.2697
Echinococcus multilocularis	dna polymerase kappa	0.0023	0.075	0.075
Trypanosoma brucei	DNA polymerase eta, putative	0.0054	0.2697	1
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0023	0.075	0.5
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.2771	0.2771
Loa Loa (eye worm)	hypothetical protein	0.0019	0.048	0.048
Schistosoma mansoni	hypothetical protein	0.0019	0.048	0.1733
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0023	0.075	0.075
Loa Loa (eye worm)	hypothetical protein	0.006	0.3085	0.3085
Trypanosoma cruzi	DNA polymerase eta, putative	0.0054	0.2697	1
Brugia malayi	Latrophilin receptor protein 2	0.0019	0.048	0.048
Trypanosoma brucei	DNA polymerase IV, putative	0.0023	0.075	0.1904
Trypanosoma brucei	DNA polymerase IV, putative	0.0023	0.075	0.1904
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0023	0.075	0.2705
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.3085	0.3085
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0023	0.075	0.2705
Echinococcus granulosus	muscleblind protein	0.0169	1	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.075	0.1904
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0011	0	0.5
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0019	0.048	0.048
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.2771	1
Schistosoma mansoni	hypothetical protein	0.0019	0.048	0.1733
Onchocerca volvulus	Protein ultraspiracle homolog	0.0011	0	0.5
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.075	0.1904
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0023	0.075	0.5
Schistosoma mansoni	hypothetical protein	0.0019	0.048	0.1733
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.2771	0.2771
Schistosoma mansoni	hypothetical protein	0.0041	0.188	0.6782
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0023	0.075	0.075
Trichomonas vaginalis	DNA polymerase eta, putative	0.0023	0.075	0.5
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.075	0.1904
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0019	0.048	0.048
Leishmania major	DNA polymerase eta, putative	0.0038	0.168	0.4775
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.075	0.1904
Trypanosoma brucei	unspecified product	0.0023	0.075	0.1904
Echinococcus multilocularis	muscleblind protein	0.0169	1	1
Loa Loa (eye worm)	hypothetical protein	0.0169	1	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.2771	0.2771
Loa Loa (eye worm)	hypothetical protein	0.0041	0.188	0.188
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0019	0.048	0.048
Giardia lamblia	DINP protein human, muc B family	0.0023	0.075	0.5
Brugia malayi	ImpB/MucB/SamB family protein	0.0023	0.075	0.075
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.075	0.1904
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.075	0.1904
Mycobacterium ulcerans	DNA polymerase IV	0.0023	0.075	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.2771	0.2771
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.0023	0.075	0.5
Loa Loa (eye worm)	hypothetical protein	0.0169	1	1
Loa Loa (eye worm)	hypothetical protein	0.0054	0.2697	0.2697
Echinococcus granulosus	GPCR family 2	0.0019	0.048	0.048
Toxoplasma gondii	ImpB/MucB/SamB family protein	0.0038	0.168	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.2771	0.2771
Trypanosoma brucei	DNA polymerase IV, putative	0.0023	0.075	0.1904
Trypanosoma cruzi	DNA polymerase eta, putative	0.0038	0.168	0.4775
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.2771	1
Onchocerca volvulus	Bile acid receptor homolog	0.0011	0	0.5
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.3085	0.3085
Brugia malayi	latrophilin 2 splice variant baaae	0.0041	0.188	0.188
Echinococcus granulosus	dna polymerase kappa	0.0023	0.075	0.075
Mycobacterium ulcerans	DNA polymerase IV	0.0023	0.075	0.5
Onchocerca volvulus		0.0011	0	0.5
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0019	0.048	0.048
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0019	0.048	0.048

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	2.3323 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)	4.4668 uM	PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	5.0119 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)	17.7828 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636]	ChEMBL.	No reference
Potency (functional)	28.1838 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)	29.081 uM	PUBCHEM_BIOASSAY: qHTS screen for small molecules that induce genotoxicity in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493106, AID493143]	ChEMBL.	No reference
Potency (functional)	4228.4121 uM	PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (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: CHEMBL1735884

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 1547991