TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 407.929 | Formula: C21H23ClFNO2S
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
InChiKey: XZFDGTJOAZCEQL-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	5-hydroxytryptamine (serotonin) receptor 2C, G protein-coupled	Starlite/ChEMBL	References
Rattus norvegicus	Dopamine D2 receptor	Starlite/ChEMBL	References
Rattus norvegicus	Dopamine D1 receptor	Starlite/ChEMBL	References
Rattus norvegicus	Serotonin 2a (5-HT2a) receptor	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	Serotonin receptor	Get druggable targets OG5_135430	All targets in OG5_135430
Schistosoma japonicum	5-hydroxytryptamine receptor 1, putative	Get druggable targets OG5_132667	All targets in OG5_132667
Schistosoma japonicum	5-hydroxytryptamine receptor, putative	Get druggable targets OG5_132667	All targets in OG5_132667

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Schistosoma japonicum	Octopamine receptor, putative	Dopamine D2 receptor	444 aa	456 aa	29.4 %
Onchocerca volvulus	Ubiquinol-cytochrome-c reductase complex assembly factor 1 homolog	Serotonin 2a (5-HT2a) receptor	471 aa	435 aa	23.0 %
Schistosoma mansoni	biogenic amine receptor	Dopamine D2 receptor	444 aa	452 aa	30.1 %
Echinococcus granulosus	g protein coupled receptor	Serotonin 2a (5-HT2a) receptor	471 aa	408 aa	21.8 %
Onchocerca volvulus	Glycoprotein hormone beta 5 homolog	Dopamine D2 receptor	444 aa	476 aa	24.2 %
Schistosoma japonicum	ko:K04209 neuropeptide Y receptor, invertebrate, putative	Serotonin 2a (5-HT2a) receptor	471 aa	405 aa	25.4 %
Onchocerca volvulus		Dopamine D1 receptor	446 aa	357 aa	21.0 %
Schistosoma japonicum	ko:K04145 dopamine receptor D2, putative	Dopamine D1 receptor	446 aa	373 aa	25.5 %
Schistosoma japonicum	ko:K04136 adrenergic receptor, alpha 1b, putative	Dopamine D1 receptor	446 aa	366 aa	35.2 %
Schistosoma japonicum	ko:K04207 neuropeptide Y receptor Y5, putative	Dopamine D2 receptor	444 aa	386 aa	19.7 %
Echinococcus multilocularis	g protein coupled receptor	Serotonin 2a (5-HT2a) receptor	471 aa	417 aa	20.6 %
Echinococcus granulosus	biogenic amine 5HT receptor	Dopamine D2 receptor	444 aa	429 aa	31.7 %
Schistosoma japonicum	ko:K04135 adrenergic receptor, alpha 1a, putative	Dopamine D1 receptor	446 aa	407 aa	33.7 %
Schistosoma mansoni	amine GPCR	Dopamine D2 receptor	444 aa	424 aa	32.1 %
Schistosoma mansoni	biogenic amine (dopamine) receptor	Dopamine D2 receptor	444 aa	494 aa	26.3 %
Echinococcus multilocularis	serotonin receptor	Dopamine D2 receptor	444 aa	428 aa	31.3 %
Echinococcus granulosus	g protein coupled receptor	Serotonin 2a (5-HT2a) receptor	471 aa	416 aa	19.2 %
Onchocerca volvulus	RB1-inducible coiled-coil protein 1 homolog	Dopamine D2 receptor	444 aa	474 aa	23.4 %
Schistosoma mansoni	muscarinic acetylcholine (GAR) receptor	Dopamine D2 receptor	444 aa	487 aa	23.8 %
Loa Loa (eye worm)	hypothetical protein	Dopamine D1 receptor	446 aa	370 aa	24.9 %
Schistosoma mansoni	biogenic amine (5HT) receptor	Dopamine D1 receptor	446 aa	394 aa	29.9 %
Onchocerca volvulus		Dopamine D2 receptor	444 aa	418 aa	23.0 %
Echinococcus multilocularis	g protein coupled receptor	Serotonin 2a (5-HT2a) receptor	471 aa	462 aa	21.2 %

Ranking Plot

Putative Targets List

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

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
Ki (binding)	= -7.24	In vitro ability to displace [3H]-ketanserin binding from 5-hydroxytryptamine 2A receptor in rat striatal membrane.	ChEMBL.	10425088
Ki (binding)	= -6.5	In vitro ability to displace [3H]-spiperone binding from dopamine receptor D2 in rat striatal membrane.	ChEMBL.	10425088
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
Ki (binding)	= -6.03	In vitro ability to displace [3H]-mesulergine binding from 5-hydroxytryptamine 2C receptor from bovine choroid plexus.	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: CHEMBL544319

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 1038706