TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 440.51 | Formula: C24H29FN4O3
H donors: 1 H acceptors: 1 LogP: 4.03 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: N/N=C(\c1ccc(c(c1)OC)OCCCN1CCC(CC1)c1noc2c1ccc(c2)F)/C
InChi: 1S/C24H29FN4O3/c1-16(27-26)18-4-7-21(23(14-18)30-2)31-13-3-10-29-11-8-17(9-12-29)24-20-6-5-19(25)15-22(20)32-28-24/h4-7,14-15,17H,3,8-13,26H2,1-2H3/b27-16-
InChiKey: SVGACMULNZOBGU-YUMHPJSZSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Rattus norvegicus	Dopamine D2 receptor	Starlite/ChEMBL	References
Rattus norvegicus	Serotonin 2 (5-HT2) receptor	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	muscarinic acetylcholine (GAR) receptor	Dopamine D2 receptor	444 aa	487 aa	23.8 %
Schistosoma japonicum	Octopamine receptor, putative	Dopamine D2 receptor	444 aa	456 aa	29.4 %
Schistosoma japonicum	ko:K04207 neuropeptide Y receptor Y5, putative	Dopamine D2 receptor	444 aa	386 aa	19.7 %
Loa Loa (eye worm)	hypothetical protein	Dopamine D2 receptor	444 aa	433 aa	21.2 %
Schistosoma japonicum	ko:K04145 dopamine receptor D2, putative	Dopamine D2 receptor	444 aa	432 aa	30.8 %
Schistosoma japonicum	ko:K04135 adrenergic receptor, alpha 1a, putative	Serotonin 2 (5-HT2) receptor	460 aa	405 aa	31.1 %
Onchocerca volvulus		Dopamine D2 receptor	444 aa	418 aa	23.0 %
Schistosoma mansoni	biogenic amine (dopamine) receptor	Dopamine D2 receptor	444 aa	494 aa	26.3 %
Schistosoma mansoni	amine GPCR	Dopamine D2 receptor	444 aa	424 aa	32.1 %
Schistosoma mansoni	biogenic amine receptor	Dopamine D2 receptor	444 aa	452 aa	30.1 %
Echinococcus granulosus	biogenic amine 5HT receptor	Dopamine D2 receptor	444 aa	429 aa	31.7 %
Echinococcus granulosus	g protein coupled receptor	Dopamine D2 receptor	444 aa	457 aa	21.0 %
Schistosoma japonicum	ko:K04136 adrenergic receptor, alpha 1b, putative	Dopamine D2 receptor	444 aa	440 aa	30.0 %
Onchocerca volvulus	RB1-inducible coiled-coil protein 1 homolog	Dopamine D2 receptor	444 aa	474 aa	23.4 %
Echinococcus multilocularis	serotonin receptor	Dopamine D2 receptor	444 aa	428 aa	31.3 %
Echinococcus granulosus	g protein coupled receptor	Serotonin 2 (5-HT2) receptor	460 aa	409 aa	21.8 %
Echinococcus multilocularis	g protein coupled receptor	Dopamine D2 receptor	444 aa	465 aa	21.5 %
Echinococcus multilocularis	g protein coupled receptor	Serotonin 2 (5-HT2) receptor	460 aa	409 aa	21.5 %
Echinococcus multilocularis	neuropeptides capa receptor	Serotonin 2 (5-HT2) receptor	460 aa	408 aa	20.8 %
Onchocerca volvulus	Glycoprotein hormone beta 5 homolog	Dopamine D2 receptor	444 aa	476 aa	24.2 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Onchocerca volvulus		0.0039	0.0076	0.0314
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0036	0.0022	0.0096
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0036	0.0022	0.0096
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0036	0.0022	0.0096
Brugia malayi	PAN domain containing protein	0.0039	0.0076	0.0068
Echinococcus granulosus	calpain A	0.0066	0.0622	0.0622
Toxoplasma gondii	cathepsin B	0.0149	0.226	0.3497
Brugia malayi	PAN domain containing protein	0.0039	0.0076	0.0068
Echinococcus multilocularis	cysteine protease	0.0036	0.0022	0.0022
Plasmodium falciparum	cysteine repeat modular protein 1	0.0065	0.0596	1
Brugia malayi	proprotein convertase 2	0.0093	0.1143	0.1391
Toxoplasma gondii	microneme protein, putative	0.0039	0.0076	0.0085
Loa Loa (eye worm)	calpain family protein 1	0.0063	0.0565	0.0699
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0124	0.1752	0.2169
Toxoplasma gondii	microneme protein MIC4	0.0039	0.0076	0.0085
Loa Loa (eye worm)	hypothetical protein	0.0063	0.0565	0.0699
Echinococcus multilocularis	tissue type plasminogen activator	0.0065	0.0596	0.0596
Loa Loa (eye worm)	hypothetical protein	0.0124	0.1752	0.2169
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0076	0.0094
Toxoplasma gondii	PAN domain-containing protein	0.036	0.6422	1
Brugia malayi	PAN domain containing protein	0.0039	0.0076	0.0068
Brugia malayi	PAN domain containing protein	0.0039	0.0076	0.0068
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0124	0.1752	0.2169
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0076	0.0094
Onchocerca volvulus		0.004	0.0092	0.0408
Brugia malayi	calpain family protein 1	0.0063	0.0565	0.0674
Brugia malayi	PAN domain containing protein	0.0039	0.0076	0.0068
Loa Loa (eye worm)	hypothetical protein	0.0148	0.2225	0.2755
Loa Loa (eye worm)	hypothetical protein	0.0124	0.1752	0.2169
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0076	0.0094
Echinococcus multilocularis	neuroendocrine convertase 2	0.0093	0.1143	0.1143
Leishmania major	hypothetical protein, conserved	0.0065	0.0596	0.2566
Echinococcus granulosus	neuroendocrine convertase 2	0.0093	0.1143	0.1143
Entamoeba histolytica	cysteine protease, putative	0.0036	0.0022	0.5
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.009	0.1082	0.4789
Onchocerca volvulus		0.0039	0.0076	0.0314
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0455	0.0563
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0076	0.0094
Plasmodium vivax	cysteine repeat modular protein 1, putative	0.0065	0.0596	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0036	0.0022	0.0027
Toxoplasma gondii	PAN domain-containing protein	0.0039	0.0076	0.0085
Echinococcus multilocularis	calpain family protein 1, d	0.0047	0.0234	0.0234
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0149	0.226	0.2798
Brugia malayi	PAN domain containing protein	0.0039	0.0076	0.0068
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0036	0.0022	0.0096
Loa Loa (eye worm)	PAN domain-containing protein	0.0039	0.0076	0.0094
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0036	0.0022	0.0096
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0036	0.0022	0.0096
Trypanosoma cruzi	hypothetical protein, conserved	0.0065	0.0596	0.0713
Loa Loa (eye worm)	ctsf protein	0.0036	0.0022	0.0027
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0076	0.0094
Echinococcus multilocularis	proprotein convertase subtilisin:kexin type 5	0.009	0.1082	0.1082
Echinococcus multilocularis		0.0119	0.1661	0.1661
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0036	0.0022	0.0096
Entamoeba histolytica	cysteine proteinase, putative	0.0036	0.0022	0.5
Schistosoma mansoni	subfamily S8B unassigned peptidase (S08 family)	0.0148	0.2225	0.2755
Loa Loa (eye worm)	cysteine protease	0.0036	0.0022	0.0027
Onchocerca volvulus		0.0039	0.0076	0.0314
Loa Loa (eye worm)	PAN domain-containing protein	0.0039	0.0076	0.0094
Toxoplasma gondii	1,3(4)-beta-glucanase	0.0039	0.0076	0.0085
Brugia malayi	Kringle domain containing protein	0.0065	0.0596	0.0713
Giardia lamblia	Cathepsin B precursor	0.0149	0.226	1
Echinococcus granulosus	cathepsin b	0.0444	0.8077	0.8077
Loa Loa (eye worm)	calpain family protein 1	0.0047	0.0234	0.029
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	0.0541	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0036	0.0022	0.0096
Loa Loa (eye worm)	PAN domain-containing protein	0.0039	0.0076	0.0094
Brugia malayi	PAN domain containing protein	0.0039	0.0076	0.0068
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0149	0.226	1
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.0149	0.226	1
Toxoplasma gondii	microneme protein MIC17C	0.0039	0.0076	0.0085
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0022	0.0027
Echinococcus granulosus	cathepsin l1	0.0036	0.0022	0.0022
Onchocerca volvulus		0.0039	0.0076	0.0314
Echinococcus granulosus	furin	0.0148	0.2225	0.2225
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.009	0.1082	0.4789
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0036	0.0022	0.0096
Echinococcus multilocularis	cathepsin L cysteine protease	0.0036	0.0022	0.0022
Onchocerca volvulus		0.0103	0.1337	0.7605
Brugia malayi	PAN domain containing protein	0.0039	0.0076	0.0068
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0036	0.0022	0.0096
Brugia malayi	cathepsin B-like cysteine proteinase	0.0444	0.8077	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0444	0.8077	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0036	0.0022	0.0022
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0036	0.0022	0.0096
Giardia lamblia	Cathepsin B precursor	0.0149	0.226	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0036	0.0022	0.0096
Loa Loa (eye worm)	cathepsin B	0.0149	0.226	0.2798
Echinococcus granulosus	tissue type plasminogen activator	0.0065	0.0596	0.0596
Schistosoma mansoni	cathepsin F (C01 family)	0.0036	0.0022	0.0027
Brugia malayi	neuroendocrine convertase 1 precursor	0.0093	0.1143	0.1391
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0036	0.0022	0.0022
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.0066	0.0622	0.077
Toxoplasma gondii	hypothetical protein	0.0039	0.0076	0.0085
Onchocerca volvulus		0.0039	0.0076	0.0314
Loa Loa (eye worm)	hypothetical protein	0.0444	0.8077	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0036	0.0022	0.0022
Toxoplasma gondii	hypothetical protein	0.0039	0.0076	0.0085
Brugia malayi	endoprotease bli-4 precursor	0.0148	0.2225	0.2735
Schistosoma mansoni	furin-1 (S08 family)	0.0064	0.0579	0.0717
Toxoplasma gondii	PAN domain-containing protein	0.0039	0.0076	0.0085
Onchocerca volvulus		0.0039	0.0076	0.0314
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0076	0.0094
Echinococcus granulosus	family C2 unassigned peptidase C02 family	0.0066	0.0622	0.0622
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0596	0.0738
Onchocerca volvulus		0.0039	0.0076	0.0314
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0036	0.0022	0.0096
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0036	0.0022	0.0096
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0444	0.8077	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0036	0.0022	0.0096
Onchocerca volvulus		0.0124	0.1752	1
Brugia malayi	celfurPC protein	0.0119	0.1661	0.2036
Onchocerca volvulus		0.0039	0.0076	0.0314
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0149	0.226	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0036	0.0022	0.0027
Onchocerca volvulus		0.0039	0.0076	0.0314
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0444	0.8077	1
Brugia malayi	PAN domain containing protein	0.0039	0.0076	0.0068
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0036	0.0022	0.0096
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0036	0.0022	0.0096
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.0066	0.0622	0.077
Toxoplasma gondii	PAN/Apple domain-containing protein	0.0039	0.0076	0.0085
Loa Loa (eye worm)	hypothetical protein	0.004	0.0092	0.0114
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0234	0.029
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0036	0.0022	0.0022
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0036	0.0022	0.0022
Onchocerca volvulus		0.0039	0.0076	0.0314
Toxoplasma gondii	PAN domain-containing protein	0.036	0.6422	1
Echinococcus multilocularis	cysteine protease	0.0036	0.0022	0.0022
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.0063	0.0565	0.0699
Toxoplasma gondii	microneme protein MIC17B	0.0039	0.0076	0.0085
Echinococcus multilocularis	family C2 unassigned peptidase (C02 family)	0.0066	0.0622	0.0622
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0036	0.0022	0.0096
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0076	0.0094
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0423	0.0523
Echinococcus multilocularis	calpain A	0.0066	0.0622	0.0622
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0149	0.226	0.2779
Echinococcus granulosus	proprotein convertase subtilisin:kexin type 5	0.009	0.1082	0.1082
Loa Loa (eye worm)	fibroinase	0.0036	0.0022	0.0027
Brugia malayi	calpain family protein 1	0.0063	0.0565	0.0674
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0036	0.0022	0.0096
Toxoplasma gondii	microneme protein MIC17A	0.0039	0.0076	0.0085
Toxoplasma gondii	PAN domain-containing protein	0.0039	0.0076	0.0085
Toxoplasma gondii	kringle domain-containing protein	0.0065	0.0596	0.0898
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0444	0.8077	1
Toxoplasma gondii	PAN domain-containing protein	0.0039	0.0076	0.0085
Toxoplasma gondii	subtilisin SUB12	0.0045	0.0201	0.0279
Schistosoma mansoni	hypothetical protein	0.0065	0.0596	0.0738
Onchocerca volvulus		0.0039	0.0076	0.0314
Loa Loa (eye worm)	endoprotease bli-4	0.0148	0.2225	0.2755
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0036	0.0022	0.0096
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0444	0.8077	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0036	0.0022	0.0096
Brugia malayi	Protein kinase domain containing protein	0.0065	0.0596	0.0713
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0036	0.0022	0.0096
Onchocerca volvulus		0.0065	0.0596	0.332
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0036	0.0022	0.0096
Giardia lamblia	Cathepsin B precursor	0.0149	0.226	1
Brugia malayi	Trypsin family protein	0.0124	0.1752	0.2148
Brugia malayi	PAN domain containing protein	0.0039	0.0076	0.0068
Echinococcus granulosus	cathepsin b	0.0444	0.8077	0.8077
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0036	0.0022	0.0096
Loa Loa (eye worm)	PAN domain-containing protein	0.0039	0.0076	0.0094
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0036	0.0022	0.0027
Loa Loa (eye worm)	TK/ROR protein kinase	0.0065	0.0596	0.0738
Entamoeba histolytica	cysteine proteinase, putative	0.0036	0.0022	0.5
Echinococcus multilocularis	cathepsin b	0.0444	0.8077	0.8077
Loa Loa (eye worm)	PAN domain-containing protein	0.0039	0.0076	0.0094
Echinococcus multilocularis	cathepsin b	0.0444	0.8077	0.8077
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0036	0.0022	0.0096

Activities

Activity type	Activity value	Assay description	Source	Reference
ED50 (functional)	= 0.64 mg kg-1	Ability to inhibit apomorphine-induced climbing behavior in mice.	ChEMBL.	7707315
ED50 (functional)	= 0.64 mg kg-1	Ability to inhibit apomorphine-induced climbing behavior in mice.	ChEMBL.	7707315
ED50 (functional)	= 17.4 mg kg-1	Ability to block apomorphine-induced stereotypy in rats.	ChEMBL.	7707315
IC50 (binding)	= 20 nM	Affinity for 5-hydroxytryptamine 2 receptor binding sites by its ability to displace [3H]-spiperone from rat frontal cortex.	ChEMBL.	7707315
IC50 (binding)	= 20 nM	Affinity for 5-hydroxytryptamine 2 receptor binding sites by its ability to displace [3H]-spiperone from rat frontal cortex.	ChEMBL.	7707315
IC50 (binding)	= 107 nM	Affinity for dopamine receptor D2 binding sites by its ability to displace [3H]-spiperone from rat striatum.	ChEMBL.	7707315
IC50 (binding)	= 107 nM	Affinity for dopamine receptor D2 binding sites by its ability to displace [3H]-spiperone from rat striatum.	ChEMBL.	7707315
Ratio (binding)	= 5.4	Ratio of IC50 value against dopamine receptor D2 to that of 5-hydroxytryptamine 3 receptor.	ChEMBL.	7707315

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: CHEMBL275016

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 13395