TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 460.594 | Formula: C25H28N6OS
H donors: 1 H acceptors: 3 LogP: 4.48 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: COc1nc2ccccc2nc1N1CCN(CC1)CCc1ccc(cc1)c1nc(sc1C)N
InChi: 1S/C25H28N6OS/c1-17-22(29-25(26)33-17)19-9-7-18(8-10-19)11-12-30-13-15-31(16-14-30)23-24(32-2)28-21-6-4-3-5-20(21)27-23/h3-10H,11-16H2,1-2H3,(H2,26,29)
InChiKey: OIWIUHMZFKREIF-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

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
Onchocerca volvulus		0.0044	0.0079	0.063
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0044	0.0079	0.0459
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0044	0.0079	0.0318
Schistosoma mansoni	cathepsin F (C01 family)	0.0044	0.0079	0.0079
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0044	0.0079	0.0459
Loa Loa (eye worm)	aspartic protease BmAsp-1	0.026	0.0882	0.5043
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0044	0.0079	0.0459
Brugia malayi	Cathepsin L-like precursor	0.0029	0.0025	0.0286
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.026	0.0882	0.0882
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0044	0.0079	0.0459
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0044	0.0079	0.0459
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0044	0.0079	0.0189
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0044	0.0079	0.0459
Onchocerca volvulus		0.0046	0.0085	0.0701
Loa Loa (eye worm)	hypothetical protein	0.026	0.0882	0.5043
Plasmodium falciparum	plasmepsin I	0.0486	0.1723	0.4106
Onchocerca volvulus		0.0044	0.0079	0.063
Onchocerca volvulus	Cathepsin L homolog	0.0044	0.0079	0.063
Toxoplasma gondii	aspartyl proteinase (eimepsin), putative	0.0486	0.1723	0.5216
Plasmodium falciparum	plasmepsin III	0.026	0.0882	0.21
Echinococcus granulosus	cathepsin l1	0.0044	0.0079	0.0459
Brugia malayi	aspartic protease BmAsp-1, identical	0.026	0.0882	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0044	0.0079	0.9293
Trichomonas vaginalis	Clan AA, family A1, cathepsin D-like aspartic peptidase	0.0486	0.1723	1
Entamoeba histolytica	cysteine protease, putative	0.0044	0.0079	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0044	0.0079	1
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.026	0.0882	0.0882
Echinococcus granulosus	tissue type plasminogen activator	0.0046	0.0085	0.0494
Schistosoma mansoni	cathepsin F (C01 family)	0.0044	0.0079	0.0079
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0044	0.0079	0.0459
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0044	0.0079	0.0459
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0044	0.0079	0.0459
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0044	0.0079	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0044	0.0079	0.0459
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0044	0.0079	0.0459
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0044	0.0079	0.0459
Loa Loa (eye worm)	cysteine protease	0.0044	0.0079	0.0318
Plasmodium vivax	aspartyl protease, putative	0.026	0.0882	0.21
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0044	0.0079	0.0459
Plasmodium vivax	vivapain-2	0.0044	0.0079	0.0189
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0085	0.0353
Trypanosoma cruzi	cysteine peptidase, putative	0.0044	0.0079	0.9293
Brugia malayi	Cathepsin L-like precursor	0.0044	0.0079	0.0898
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0044	0.0079	0.0459
Loa Loa (eye worm)	ctsf protein	0.0044	0.0079	0.0318
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0044	0.0079	0.0459
Plasmodium falciparum	plasmepsin VI	0.0486	0.1723	0.4106
Echinococcus multilocularis	tissue type plasminogen activator	0.0046	0.0085	0.0494
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.026	0.0882	0.0882
Trypanosoma cruzi	cruzipain precursor, putative	0.0044	0.0079	0.9293
Onchocerca volvulus		0.0044	0.0079	0.063
Echinococcus granulosus	cathepsin d lysosomal aspartyl protease	0.0486	0.1723	1
Brugia malayi	hypothetical protein	0.026	0.0882	1
Onchocerca volvulus	Cathepsin L homolog	0.0044	0.0079	0.063
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0044	0.0079	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0044	0.0079	1
Loa Loa (eye worm)	hypothetical protein	0.0486	0.1723	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0044	0.0079	0.0459
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.026	0.0882	0.0882
Trypanosoma cruzi	cysteine peptidase, putative	0.0044	0.0079	0.9293
Echinococcus multilocularis	cysteine protease	0.0044	0.0079	0.0459
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0029	0.0025	0.0286
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0044	0.0079	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0044	0.0079	0.9293
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0044	0.0079	0.0459
Plasmodium vivax	aspartyl protease, putative	0.026	0.0882	0.21
Echinococcus multilocularis	cysteine protease	0.0044	0.0079	0.0459
Schistosoma mansoni	family A2 unassigned peptidase (A02 family)	0.0223	0.0743	0.0743
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0044	0.0079	0.0459
Brugia malayi	Pepsin A precursor	0.026	0.0882	1
Plasmodium vivax	vivapain-2	0.0044	0.0079	0.0189
Brugia malayi	Cathepsin L-like precursor	0.0044	0.0079	0.0898
Plasmodium vivax	aspartyl proteinase, putative	0.0486	0.1723	0.4106
Brugia malayi	Cathepsin L-like precursor	0.0044	0.0079	0.0898
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0079	0.0318
Brugia malayi	Cathepsin L-like precursor	0.0029	0.0025	0.0286
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0044	0.0079	0.0189
Entamoeba histolytica	cysteine proteinase, putative	0.0044	0.0079	1
Echinococcus multilocularis	cathepsin d (lysosomal aspartyl protease)	0.0486	0.1723	1
Plasmodium vivax	aspartyl proteinase, putative	0.026	0.0882	0.21
Loa Loa (eye worm)	aspartic protease BmAsp-2	0.0486	0.1723	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0029	0.0025	0.0146
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0044	0.0079	0.0318
Plasmodium falciparum	plasmepsin IV	0.0486	0.1723	0.4106
Plasmodium falciparum	plasmepsin VIII, putative	0.026	0.0882	0.21
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0044	0.0079	0.0459
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0044	0.0079	0.0459
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0044	0.0079	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0044	0.0079	1
Plasmodium falciparum	plasmepsin IX	0.026	0.0882	0.21
Brugia malayi	Eukaryotic aspartyl protease family protein	0.026	0.0882	1
Onchocerca volvulus		0.0044	0.0079	0.063
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0044	0.0079	0.0459
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0044	0.0079	1
Onchocerca volvulus		0.0044	0.0079	0.063
Plasmodium vivax	plasmepsin IV, putative	0.0486	0.1723	0.4106
Plasmodium falciparum	plasmepsin II	0.0486	0.1723	0.4106
Toxoplasma gondii	aspartyl protease ASP1	0.0486	0.1723	0.5216
Plasmodium falciparum	plasmepsin V	0.1152	0.4197	1
Toxoplasma gondii	kringle domain-containing protein	0.0046	0.0085	0.0019
Schistosoma mansoni	cathepsin D (A01 family)	0.1065	0.3871	0.3871
Brugia malayi	Cathepsin L-like precursor	0.0044	0.0079	0.0898
Brugia malayi	cathepsin L-like precursor	0.0029	0.0025	0.0286
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0029	0.0025	0.2957
Leishmania major	hypothetical protein, conserved	0.0046	0.0085	1
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.026	0.0882	0.0882
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0044	0.0079	0.0459
Plasmodium vivax	plasmepsin V, putative	0.1152	0.4197	1
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.026	0.0882	0.0882
Loa Loa (eye worm)	fibroinase	0.0044	0.0079	0.0318
Toxoplasma gondii	aspartyl protease	0.026	0.0882	0.2545
Plasmodium falciparum	plasmepsin X	0.026	0.0882	0.21
Onchocerca volvulus		0.026	0.0882	1
Plasmodium falciparum	plasmepsin VII	0.026	0.0882	0.21
Schistosoma mansoni	cathepsin D (A01 family)	0.1065	0.3871	0.3871
Echinococcus multilocularis	cathepsin L cysteine protease	0.0044	0.0079	0.0459
Onchocerca volvulus		0.0044	0.0079	0.063
Brugia malayi	Kringle domain containing protein	0.0046	0.0085	0.0966
Brugia malayi	aspartic protease BmAsp-2, identical	0.026	0.0882	1
Onchocerca volvulus	Cathepsin F homolog	0.0044	0.0079	0.063
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0044	0.0079	0.0459
Brugia malayi	Cathepsin L-like precursor	0.0044	0.0079	0.0898
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.026	0.0882	0.0882
Brugia malayi	Cathepsin L-like precursor	0.0044	0.0079	0.0898
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0044	0.0079	0.0459
Onchocerca volvulus		0.0044	0.0079	0.063
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0044	0.0079	0.0189
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.026	0.0882	0.0882
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0044	0.0079	0.0459
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0044	0.0079	0.0459
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0044	0.0079	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0029	0.0025	0.0025
Brugia malayi	Papain family cysteine protease containing protein	0.0044	0.0079	0.0898
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0044	0.0079	1
Loa Loa (eye worm)	TK/ROR protein kinase	0.0046	0.0085	0.0353
Schistosoma mansoni	hypothetical protein	0.0046	0.0085	0.0085
Brugia malayi	Protein kinase domain containing protein	0.0046	0.0085	0.0966
Plasmodium vivax	cysteine repeat modular protein 1, putative	0.0046	0.0085	0.0203
Entamoeba histolytica	cysteine proteinase, putative	0.0044	0.0079	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0044	0.0079	1
Toxoplasma gondii	aspartyl protease ASP5	0.0892	0.3231	1
Echinococcus granulosus	cathepsin l1	0.0029	0.0025	0.0146
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0044	0.0079	0.0459
Trypanosoma cruzi	hypothetical protein, conserved	0.0046	0.0085	1
Entamoeba histolytica	cysteine proteinase, putative	0.0029	0.0025	0.3182
Schistosoma mansoni	intracisternal A-particle retropepsin (A02 family)	0.1224	0.4465	0.4465
Plasmodium vivax	aspartyl protease, putative	0.026	0.0882	0.21
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0044	0.0079	0.0459
Loa Loa (eye worm)	aspartyl protease 6	0.026	0.0882	0.5043
Toxoplasma gondii	aspartyl protease ASP3	0.026	0.0882	0.2545
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0044	0.0079	0.0459
Brugia malayi	hypothetical protein	0.026	0.0882	1
Plasmodium falciparum	cysteine repeat modular protein 1	0.0046	0.0085	0.0203
Loa Loa (eye worm)	hypothetical protein	0.026	0.0882	0.5043
Toxoplasma gondii	eukaryotic aspartyl protease superfamily protein	0.026	0.0882	0.2545
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0044	0.0079	0.0459
Onchocerca volvulus		0.026	0.0882	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0029	0.0025	0.0146
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0486	0.1723	0.1723

Activities

Activity type	Activity value	Assay description	Source	Reference
Imax (functional)	= 80 %	In vivo inhibition of dopaminergic D2 receptor in Swiss albino Mus musculus (mouse) at 10 mg/kg, ip relative to vehicle-treated control	ChEMBL.	No reference
Inhibition (binding)		Displacement of [3H]ketanserin from 5-HT2A receptor in Rattus norvegicus (rat) cortex membrane homogenates up to 1 uM after 90 min by liquid scintillation counting analysis	ChEMBL.	No reference
Inhibition (binding)		Displacement of [3H]spiperone from dopaminergic D2 receptor in Rattus norvegicus (rat) straitum membrane homogenates up to 1 uM after 60 min by liquid scintillation counting analysis	ChEMBL.	No reference
Inhibition (binding)		Displacement of [3H]ketanserin from 5-HT2A receptor in Rattus norvegicus (rat) cortex membrane homogenates at 10 uM after 90 min by liquid scintillation counting analysis	ChEMBL.	No reference
Inhibition (binding)		Displacement of [3H]spiperone from D2 receptor in Rattus norvegicus (rat) straitum membrane homogenates at 100 uM after 60 min by liquid scintillation counting analysis	ChEMBL.	No reference
Inhibition (functional)	= 60 %	Antagonist activity at central serotonergic 5-HT2A receptor in Swiss albino Mus musculus (mouse) assessed as inhibition of quipazine meleate-induced head twiches at 10 mg/kg, ip administered 1 hr prior to quipazine meleate challenge measured after 30 to 40 min relative to vehicle-treated control	ChEMBL.	No reference
Inhibition (functional)	= 60 %	In vivo inhibition of 5-HT2A receptor in Swiss albino Mus musculus (mouse) at 10 mg/kg, ip relative to vehicle-treated control	ChEMBL.	No reference
Inhibition (functional)	= 65 %	Antagonist activity at mesolimbic dopaminergic D2 receptor in Swiss albino Mus musculus (mouse) assessed as inhibition of apomorphine-induced cage climbing behavior at 10 mg/kg, ip administered 1 hr prior to apomorphine challenge measured after 10 min relative to vehicle-treated control	ChEMBL.	No reference
Inhibition (functional)	= 65 %	Antagonist activity at mesolimbic dopaminergic D2 receptor in Swiss albino Mus musculus (mouse) assessed as inhibition of apomorphine-induced cage climbing behavior at 10 mg/kg, ip administered 1 hr prior to apomorphine challenge measured after 30 min relative to vehicle-treated control	ChEMBL.	No reference
Inhibition (functional)	= 80 %	Antagonist activity at mesolimbic dopaminergic D2 receptor in Swiss albino Mus musculus (mouse) assessed as inhibition of apomorphine-induced cage climbing behavior at 10 mg/kg, ip administered 1 hr prior to apomorphine challenge measured after 20 min relative to vehicle-treated control	ChEMBL.	No reference
Selectivity ratio (functional)	= 0.75	Selectivity ratio of inhibition of 5-HT2A receptor in Swiss albino Mus musculus (mouse) to inhibition of dopaminergic D2 receptor in Swiss albino Mus musculus (mouse) at 10 mg/kg, ip	ChEMBL.	No reference
TIME (ADMET)	= 10.78 s	Antagonist activity at nigrostriatal dopaminergic D2 receptor in Swiss albino Mus musculus (mouse) assessed as maximum average cataleptic time at 10 mg/kg, ip after 1 to 5 hr relative to vehicle-treated control	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: CHEMBL2299245

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 1795458