TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 406.921 | Formula: C21H22ClFNO2S-
H donors: 0 H acceptors: 2 LogP: 4.41 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: Fc1ccc(cc1)C(=O)C1CCN(CC1)CC1CC(=O)c2c(C1)scc2.[Cl-]
InChi: 1S/C21H22FNO2S.ClH/c22-17-3-1-15(2-4-17)21(25)16-5-8-23(9-6-16)13-14-11-19(24)18-7-10-26-20(18)12-14;/h1-4,7,10,14,16H,5-6,8-9,11-13H2;1H/p-1
InChiKey: XZFDGTJOAZCEQL-UHFFFAOYSA-M

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

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	tar DNA-binding protein	0.0071	0.0143	0.0143
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0151	0.0466	0.0466
Brugia malayi	serine/threonine-protein kinase plk-2	0.0094	0.0233	0.1083
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	0.0329	0.1188	0.1188
Echinococcus multilocularis	serine:threonine protein kinase PLK1	0.0094	0.0233	0.0233
Brugia malayi	SWIRM domain containing protein	0.0329	0.1188	0.5524
Loa Loa (eye worm)	hypothetical protein	0.0329	0.1188	1
Echinococcus multilocularis		0.0329	0.1188	0.1188
Loa Loa (eye worm)	hypothetical protein	0.0329	0.1188	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0151	0.0466	0.0466
Echinococcus multilocularis	protoporphyrinogen oxidase	0.2504	1	1
Mycobacterium ulcerans	monoamine oxidase	0.0329	0.1188	0.1188
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.004	0.0016	0.0019
Trichomonas vaginalis	CAMK family protein kinase	0.0094	0.0233	1
Schistosoma mansoni	Lysine-specific histone demethylase 1	0.0329	0.1188	0.1188
Plasmodium vivax	hypothetical protein, conserved	0.0329	0.1188	1
Echinococcus multilocularis	lysosomal alpha glucosidase	0.016	0.0503	0.0503
Plasmodium vivax	hypothetical protein, conserved	0.0329	0.1188	1
Echinococcus multilocularis	lysosomal alpha glucosidase	0.016	0.0503	0.0503
Trypanosoma brucei	polo-like protein kinase	0.0094	0.0233	1
Echinococcus granulosus	serine:threonine protein kinase PLK1	0.0094	0.0233	0.0269
Trichomonas vaginalis	CAMK family protein kinase	0.0094	0.0233	1
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	0.0329	0.1188	0.1188
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0056	0.0079	0.0369
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0151	0.0466	0.3921
Schistosoma mansoni	serine/threonine protein kinase	0.0094	0.0233	0.0233
Plasmodium vivax	lysine-specific histone demethylase 1, putative	0.0329	0.1188	1
Echinococcus granulosus	protoporphyrinogen oxidase	0.2174	0.8665	1
Brugia malayi	RNA recognition motif domain containing protein	0.0071	0.0143	0.0664
Schistosoma mansoni	alpha-glucosidase	0.0138	0.0413	0.0413
Plasmodium falciparum	protoporphyrinogen oxidase	0.0329	0.1188	0.5
Brugia malayi	RNA binding protein	0.0071	0.0143	0.0664
Schistosoma mansoni	transcription factor LCR-F1	0.004	0.0016	0.0016
Plasmodium vivax	protoporphyrinogen oxidase, putative	0.0329	0.1188	1
Loa Loa (eye worm)	RNA binding protein	0.0071	0.0143	0.1202
Loa Loa (eye worm)	TAR-binding protein	0.0071	0.0143	0.1202
Brugia malayi	hypothetical protein	0.0329	0.1188	0.5524
Mycobacterium ulcerans	oxidoreductase	0.0329	0.1188	0.1188
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0079	0.0667
Schistosoma mansoni	kinase	0.0048	0.0046	0.0046
Onchocerca volvulus	Serine\/threonine kinase homolog	0.0094	0.0233	0.196
Mycobacterium tuberculosis	Possible oxidoreductase	0.0329	0.1188	0.1371
Trypanosoma cruzi	polo-like protein kinase, putative	0.0094	0.0233	0.196
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0056	0.0079	0.0369
Loa Loa (eye worm)	PLK/PLK1 protein kinase	0.0094	0.0233	0.196
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0151	0.0466	0.0538
Entamoeba histolytica	serine/threonine protein kinase, putative	0.0094	0.0233	1
Echinococcus multilocularis	lysine specific histone demethylase 1A	0.0329	0.1188	0.1188
Trypanosoma cruzi	UDP-galactopyranose mutase	0.0329	0.1188	1
Echinococcus multilocularis	tar DNA binding protein	0.0071	0.0143	0.0143
Plasmodium falciparum	conserved Plasmodium protein, unknown function	0.0329	0.1188	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0071	0.0143	0.0143
Onchocerca volvulus		0.0329	0.1188	1
Schistosoma mansoni	Protoporphyrinogen oxidase chloroplast/mitochondrial precursor	0.2504	1	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0038	0.0008	0.0036
Giardia lamblia	Kinase, PLK	0.0094	0.0233	0.5
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0231	0.0791	0.0913
Trichomonas vaginalis	CAMK family protein kinase	0.0094	0.0233	1
Schistosoma mansoni	alpha-glucosidase	0.0138	0.0413	0.0413
Schistosoma mansoni	tar DNA-binding protein	0.0071	0.0143	0.0143
Leishmania major	UDP-galactopyranose mutase	0.0329	0.1188	1
Brugia malayi	amine oxidase, flavin-containing family protein	0.0329	0.1188	0.5524
Trichomonas vaginalis	CAMK family protein kinase	0.0094	0.0233	1
Schistosoma mansoni	hypothetical protein	0.004	0.0016	0.0016
Schistosoma mansoni	tar DNA-binding protein	0.0071	0.0143	0.0143
Toxoplasma gondii	histone lysine-specific demethylase LSD1/BHC110/KDMA1A	0.0329	0.1188	1
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.016	0.0503	0.4237
Mycobacterium tuberculosis	Probable protoporphyrinogen oxidase HemY (protoporphyrinogen-IX oxidase) (protoporphyrinogenase) (PPO)	0.2174	0.8665	1
Echinococcus granulosus	tar DNA binding protein	0.0071	0.0143	0.0165
Schistosoma mansoni	hypothetical protein	0.0038	0.0008	0.0008
Schistosoma mansoni	amine oxidase	0.0329	0.1188	0.1188
Trypanosoma cruzi	UDP-galactopyranose mutase	0.0329	0.1188	1
Echinococcus granulosus	lysine specific histone demethylase 1A	0.0329	0.1188	0.1371
Loa Loa (eye worm)	hypothetical protein	0.0329	0.1188	1
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.004	0.0016	0.0016
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0151	0.0466	0.0466
Trichomonas vaginalis	CAMK family protein kinase	0.0094	0.0233	1
Mycobacterium ulcerans	protoporphyrinogen oxidase	0.2504	1	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0151	0.0466	0.0466
Schistosoma mansoni	amine oxidase	0.0329	0.1188	0.1188
Mycobacterium leprae	PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO)	0.2504	1	1
Trichomonas vaginalis	CAMK family protein kinase	0.0094	0.0233	1
Echinococcus granulosus	lysosomal alpha glucosidase	0.016	0.0503	0.0581
Leishmania major	protein kinase, putative,polo-like protein kinase, putative	0.0094	0.0233	0.196
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0151	0.0466	0.2166
Brugia malayi	TAR-binding protein	0.0071	0.0143	0.0664
Plasmodium falciparum	lysine-specific histone demethylase 1, putative	0.0329	0.1188	0.5
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0008	0.0065
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0056	0.0079	0.0667
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0151	0.0466	0.0538
Trichomonas vaginalis	CAMK family protein kinase	0.0046	0.0041	0.1767
Toxoplasma gondii	histone lysine-specific demethylase	0.0329	0.1188	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0151	0.0466	0.0466
Brugia malayi	Serotonin receptor	0.0567	0.2151	1
Loa Loa (eye worm)	hypothetical protein	0.0329	0.1188	1
Trichomonas vaginalis	CAMK family protein kinase	0.0046	0.0041	0.1767
Onchocerca volvulus		0.0093	0.0229	0.1929
Echinococcus granulosus	lysine specific histone demethylase 1A	0.0329	0.1188	0.1371
Brugia malayi	hypothetical protein	0.004	0.0016	0.0076
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0071	0.0143	0.1202
Loa Loa (eye worm)	hypothetical protein	0.0329	0.1188	1
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0329	0.1188	0.1371
Brugia malayi	Glycosyl hydrolases family 31 protein	0.016	0.0503	0.234
Trichomonas vaginalis	CAMK family protein kinase	0.0094	0.0233	1
Loa Loa (eye worm)	hypothetical protein	0.0329	0.1188	1
Trypanosoma cruzi	polo-like protein kinase, putative	0.0094	0.0233	0.196
Schistosoma mansoni	tar DNA-binding protein	0.0071	0.0143	0.0143
Mycobacterium ulcerans	dehydrogenase	0.0329	0.1188	0.1188

Activities

Activity type	Activity value	Assay description	Source	Reference
ED50 (functional)	= 1.25 mg kg-1	In vivo Antipsychotic activity was quantified by inhibition of apomorphine-induced climbing(CL 95%) by mice	ChEMBL.	10425088
ED50 (functional)	> 16 mg kg-1	In vivo Antipsychotic activity was quantified by induction of catalepsy in mice	ChEMBL.	10425088
Log Ki (binding)	= 6.03	In vitro ability to displace [3H]-mesulergine binding from 5-hydroxytryptamine 2C receptor from bovine choroid plexus.	ChEMBL.	10425088
Log Ki (binding)	= 6.37	In vitro ability to displace [3H]-SCH-23,390 binding from Dopamine 1 (D1) receptor in rat striatal membrane.	ChEMBL.	10425088
Log Ki (binding)	= 6.5	In vitro ability to displace [3H]-spiperone binding from dopamine receptor D2 in rat striatal membrane.	ChEMBL.	10425088
Log Ki (binding)	= 7.24	In vitro ability to displace [3H]-ketanserin binding from 5-hydroxytryptamine 2A receptor in rat striatal membrane.	ChEMBL.	10425088
pA2 (functional)	= 7.82	pA2 value was evaluated by measuring the inhibition of the 5-HT-induced contraction of rat aorta.	ChEMBL.	10425088
Ratio (binding)	= 1.11	Ratio of pKi of 5-HT2A to that of D2 receptor	ChEMBL.	10425088
Ratio (binding)	= 1.2	Ratio of pKi of 5-HT2A to that of 5-HT2C receptor	ChEMBL.	10425088

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: 254084

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 154978