TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 440.466 | Formula: C22H18F2N4O2S
H donors: 2 H acceptors: 3 LogP: 4.47 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: O=C(c1sc2c(c1N)c(C)cc(n2)OCc1ccncc1)NCc1cccc(c1F)F
InChi: 1S/C22H18F2N4O2S/c1-12-9-16(30-11-13-5-7-26-8-6-13)28-22-17(12)19(25)20(31-22)21(29)27-10-14-3-2-4-15(23)18(14)24/h2-9H,10-11,25H2,1H3,(H,27,29)
InChiKey: WISIHNWJSXFHCG-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
Rattus norvegicus	Muscarinic acetylcholine receptor M4	Starlite/ChEMBL	References
Homo sapiens	cholinergic receptor, muscarinic 4	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Schistosoma mansoni	ancient conserved domain protein 2 (cyclin m2)	Muscarinic acetylcholine receptor M4	478 aa	456 aa	22.8 %
Echinococcus granulosus	alpha 1A adrenergic receptor	Muscarinic acetylcholine receptor M4	478 aa	394 aa	20.8 %
Schistosoma mansoni	biogenic amine receptor	Muscarinic acetylcholine receptor M4	478 aa	468 aa	21.4 %
Schistosoma mansoni	amine GPCR	Muscarinic acetylcholine receptor M4	478 aa	436 aa	25.7 %
Schistosoma japonicum	ko:K04145 dopamine receptor D2, putative	Muscarinic acetylcholine receptor M4	478 aa	499 aa	23.6 %
Schistosoma mansoni	biogenic amine receptor	Muscarinic acetylcholine receptor M4	478 aa	483 aa	23.8 %
Echinococcus multilocularis	alpha 1A adrenergic receptor	Muscarinic acetylcholine receptor M4	478 aa	393 aa	21.4 %
Onchocerca volvulus		Muscarinic acetylcholine receptor M4	478 aa	473 aa	24.5 %
Loa Loa (eye worm)	TYRA-2 protein	Muscarinic acetylcholine receptor M4	478 aa	496 aa	23.2 %
Onchocerca volvulus	Glycoprotein hormone beta 5 homolog	Muscarinic acetylcholine receptor M4	478 aa	504 aa	32.1 %
Schistosoma mansoni	biogenic amine (dopamine) receptor	Muscarinic acetylcholine receptor M4	478 aa	470 aa	24.9 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0038	0.0232	0.0453
Schistosoma mansoni	smad1 5 8 and	0.0059	0.0481	0.067
Echinococcus granulosus	GPCR family 2	0.0276	0.3021	0.6704
Brugia malayi	RNA recognition motif domain containing protein	0.0401	0.4491	0.4491
Schistosoma mansoni	hypothetical protein	0.0276	0.3021	0.4437
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0276	0.3021	0.3013
Echinococcus multilocularis	Smad4	0.0059	0.0481	0.1012
Loa Loa (eye worm)	MH2 domain-containing protein	0.0866	0.9938	0.9938
Schistosoma mansoni	Smad4	0.0059	0.0481	0.067
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0169	0.1766	0.2575
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0169	0.1766	0.3891
Brugia malayi	RNA binding protein	0.0401	0.4491	0.4491
Schistosoma mansoni	hypothetical protein	0.0038	0.0232	0.03
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0115	0.0104
Echinococcus granulosus	smad	0.0059	0.0481	0.1012
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0276	0.3021	0.6704
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0059	0.0481	0.1012
Brugia malayi	MH2 domain containing protein	0.0866	0.9938	0.9938
Echinococcus granulosus	tar DNA binding protein	0.0401	0.4491	1
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0276	0.3021	0.3021
Loa Loa (eye worm)	RNA binding protein	0.0401	0.4491	0.4485
Loa Loa (eye worm)	hypothetical protein	0.02	0.2134	0.2125
Echinococcus multilocularis	GPCR, family 2	0.0276	0.3021	0.6704
Brugia malayi	isocitrate dehydrogenase [NAD] subunit alpha, mitochondrial	0.002	0.003	0.003
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0172	0.0162
Schistosoma mansoni	hypothetical protein	0.0276	0.3021	0.4437
Loa Loa (eye worm)	isocitrate dehydrogenase gamma subunit	0.002	0.003	0.0019
Schistosoma mansoni	smad	0.0026	0.0099	0.0102
Wolbachia endosymbiont of Brugia malayi	isocitrate dehydrogenase	0.002	0.003	0.5
Trichomonas vaginalis	isocitrate dehydrogenase, putative	0.002	0.003	0.5
Brugia malayi	isocitrate dehydrogenase	0.0169	0.1766	0.1766
Echinococcus multilocularis	isocitrate dehydrogenase	0.0169	0.1766	0.3891
Echinococcus multilocularis	smad	0.0059	0.0481	0.1012
Brugia malayi	MH2 domain containing protein	0.0059	0.0481	0.0481
Loa Loa (eye worm)	TAR-binding protein	0.0401	0.4491	0.4485
Brugia malayi	N-terminal motif family protein	0.02	0.2134	0.2134
Echinococcus multilocularis	glycosyltransferase protein LARGE2	0.0071	0.0619	0.1321
Echinococcus granulosus	glycosyltransferase protein LARGE2	0.0071	0.0619	0.1321
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0871	1	1
Brugia malayi	isocitrate dehydrogenase [NAD] subunit beta, mitochondrial	0.002	0.003	0.003
Echinococcus multilocularis	Glycosyltransferase protein LARGE1	0.0054	0.0426	0.0887
Entamoeba histolytica	hypothetical protein	0.0038	0.0232	1
Toxoplasma gondii	isocitrate dehydrogenase	0.0169	0.1766	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0038	0.0232	0.0453
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0276	0.3021	0.6704
Echinococcus multilocularis	glycosyltransferase protein LARGE2	0.0071	0.0619	0.1321
Schistosoma mansoni	smad	0.0059	0.0481	0.067
Loa Loa (eye worm)	hypothetical protein	0.0276	0.3021	0.3013
Echinococcus multilocularis	mothers against decapentaplegic 2	0.0026	0.0099	0.0155
Echinococcus multilocularis	mothers against decapentaplegic 6	0.0026	0.0099	0.0155
Leishmania major	hypothetical protein, conserved	0.0028	0.0115	0.0491
Echinococcus granulosus	Glycosyl transferase family 8	0.0073	0.0647	0.1382
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0169	0.1766	0.3891
Schistosoma mansoni	smad1 5 8 and	0.0059	0.0481	0.067
Brugia malayi	AT16019p	0.0019	0.0011	0.0011
Brugia malayi	Probable isocitrate dehydrogenase	0.002	0.003	0.003
Mycobacterium leprae	PROBABLE 3-ISOPROPYLMALATE DEHYDROGENASE LEUB (BETA-IPM DEHYDROGENASE) (IMDH) (3-IPM-DH)	0.002	0.003	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0401	0.4491	0.6619
Schistosoma mansoni	Smad4	0.0026	0.0099	0.0102
Loa Loa (eye worm)	nuclear factor I	0.0033	0.0172	0.0162
Brugia malayi	Isocitrate dehydrogenase subunit gamma, mitochondrial precursor	0.002	0.003	0.003
Brugia malayi	Latrophilin receptor protein 2	0.0276	0.3021	0.3021
Brugia malayi	Pax transcription factor protein 2	0.0265	0.2895	0.2895
Brugia malayi	hypothetical protein	0.0028	0.0115	0.0115
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0169	0.1766	1
Brugia malayi	MH1 domain containing protein	0.0033	0.0172	0.0172
Loa Loa (eye worm)	hypothetical protein	0.002	0.003	0.0019
Echinococcus granulosus	mothers against decapentaplegic 6	0.0026	0.0099	0.0155
Schistosoma mansoni	tar DNA-binding protein	0.0401	0.4491	0.6619
Loa Loa (eye worm)	pax transcription factor protein 2	0.0265	0.2895	0.2887
Loa Loa (eye worm)	hypothetical protein	0.0871	1	1
Schistosoma mansoni	Smad4	0.0026	0.0099	0.0102
Loa Loa (eye worm)	MH2 domain-containing protein	0.0026	0.0099	0.0088
Echinococcus multilocularis	tar DNA binding protein	0.0401	0.4491	1
Schistosoma mansoni	hypothetical protein	0.0595	0.677	1
Toxoplasma gondii	isocitrate dehydrogenase	0.0169	0.1766	1
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.0169	0.1766	1
Echinococcus granulosus	Smad4	0.0059	0.0481	0.1012
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0871	1	1
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0169	0.1766	0.3891
Entamoeba histolytica	hypothetical protein	0.0038	0.0232	1
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0401	0.4491	0.4485
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0169	0.1766	1
Brugia malayi	Glycosyl transferase family 8 protein	0.0073	0.0647	0.0647
Echinococcus granulosus	mothers against decapentaplegic 5	0.0059	0.0481	0.1012
Brugia malayi	Smad1	0.0059	0.0481	0.0481
Schistosoma mansoni	tar DNA-binding protein	0.0401	0.4491	0.6619
Schistosoma mansoni	hypothetical protein	0.0276	0.3021	0.4437
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0276	0.3021	0.6704
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0169	0.1766	0.3891
Echinococcus granulosus	mothers against decapentaplegic 2	0.0026	0.0099	0.0155
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.0169	0.1766	1
Schistosoma mansoni	tar DNA-binding protein	0.0401	0.4491	0.6619
Mycobacterium ulcerans	3-isopropylmalate dehydrogenase	0.002	0.003	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0401	0.4491	0.6619
Brugia malayi	MH1 domain containing protein	0.0059	0.0481	0.0481
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0099	0.0088
Brugia malayi	MH1 domain containing protein	0.0033	0.0172	0.0172
Loa Loa (eye worm)	MH1 domain-containing protein	0.0059	0.0481	0.0471
Brugia malayi	latrophilin 2 splice variant baaae	0.0595	0.677	0.677
Onchocerca volvulus		0.0265	0.2895	1
Brugia malayi	Isocitrate dehydrogenase	0.0169	0.1766	0.1766
Echinococcus multilocularis	glycosyltransferase protein LARGE2	0.0071	0.0619	0.1321
Echinococcus granulosus	Glycosyltransferase protein LARGE1	0.0054	0.0426	0.0887
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	0.0169	0.1766	1
Loa Loa (eye worm)	glycosyl transferase family 8 protein	0.0073	0.0647	0.0636
Schistosoma mansoni	transcription factor LCR-F1	0.0038	0.0232	0.03
Loa Loa (eye worm)	Smad1	0.0059	0.0481	0.0471
Brugia malayi	MH2 domain containing protein	0.0059	0.0481	0.0481
Schistosoma mansoni	glycosyltransferase-related	0.0073	0.0647	0.0915
Trypanosoma cruzi	isocitrate dehydrogenase, putative	0.0169	0.1766	1
Brugia malayi	TAR-binding protein	0.0401	0.4491	0.4491
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0169	0.1766	0.1757
Loa Loa (eye worm)	transcription factor SMAD2	0.0866	0.9938	0.9938
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0059	0.0481	0.1012
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	0.0169	0.1766	1
Schistosoma mansoni	smad1 5 8 and	0.0059	0.0481	0.067
Loa Loa (eye worm)	hypothetical protein	0.0595	0.677	0.6766
Brugia malayi	mothers against decapentaplegic homolog 3	0.0026	0.0099	0.0099
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0276	0.3021	0.6704
Brugia malayi	MH1 domain containing protein	0.0059	0.0481	0.0481
Brugia malayi	hypothetical protein	0.0038	0.0232	0.0232
Loa Loa (eye worm)	MH1 domain-containing protein	0.0026	0.0099	0.0088
Entamoeba histolytica	hypothetical protein	0.0038	0.0232	1
Echinococcus multilocularis	Glycosyl transferase, family 8	0.0073	0.0647	0.1382
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0059	0.0481	0.067
Brugia malayi	MH2 domain containing protein	0.0026	0.0099	0.0099
Echinococcus multilocularis	conserved hypothetical protein	0.0054	0.0426	0.0887
Schistosoma mansoni	hypothetical protein	0.0276	0.3021	0.4437
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.02	0.2134	0.7276
Brugia malayi	Probable isocitrate dehydrogenase	0.002	0.003	0.003
Loa Loa (eye worm)	MH2 domain-containing protein	0.0059	0.0481	0.0471
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0169	0.1766	1
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0169	0.1766	0.3891
Entamoeba histolytica	hypothetical protein	0.0038	0.0232	1
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0059	0.0481	0.1012

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 500 nM	Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO-K1 cells assessed as leftward shift in acetylcholine response treated for 144 secs prior to acetylcholine addition measured for 5 mins by Fluo-4-AM based calcium mobilization assay	ChEMBL.	23177787
EC50 (binding)	= 900 nM	Positive allosteric modulation of rat muscarinic M4 receptor assessed as acetylcholine response	ChEMBL.	23177787
EC50 (functional)	= 0.09527 um	PUBCHEM_BIOASSAY: Discovery of a Highly Selective in vitro and in vivo M4 Positive Allosteric Modulator(PAM): Activity with human M4. (Class of assay: confirmatory)	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: CHEMBL1589763

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1452635