TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 418.468 | Formula: C22H18N4O3S
H donors: 0 H acceptors: 4 LogP: 3.86 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: O=C(c1nc2c(s1)cccc2)c1ccc(cc1)Oc1nccnc1N1CCOCC1
InChi: 1S/C22H18N4O3S/c27-19(22-25-17-3-1-2-4-18(17)30-22)15-5-7-16(8-6-15)29-21-20(23-9-10-24-21)26-11-13-28-14-12-26/h1-10H,11-14H2
InChiKey: DVBCTQVDMKFPPK-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	phosphodiesterase 10A	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	Probable 3',5'-cyclic phosphodiesterase C32E12.2, putative	Get druggable targets OG5_135363	All targets in OG5_135363
Echinococcus multilocularis	cAMP and cAMP inhibited cGMP 3',5' cyclic	Get druggable targets OG5_135363	All targets in OG5_135363
Echinococcus granulosus	cAMP and cAMP inhibited cGMP 3'5' cyclic	Get druggable targets OG5_135363	All targets in OG5_135363
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_135363	All targets in OG5_135363
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_135363	All targets in OG5_135363

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Trypanosoma brucei	cAMP-specific phosphodiesterase	phosphodiesterase 10A	789 aa	666 aa	30.2 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0642	0.3491	0.3294
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.1362	1	1
Brugia malayi	nuclear hormone receptor	0.1362	1	1
Echinococcus multilocularis	ecdysone induced protein 78C	0.1362	1	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.1362	1	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0642	0.3491	0.3294
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.1362	1	1
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0719	0.4188	0.4012
Schistosoma mansoni	nuclear hormone receptor	0.1362	1	1
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.1362	1	1
Loa Loa (eye worm)	hypothetical protein	0.0642	0.3491	0.3491
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.1362	1	1
Brugia malayi	nuclear hormone receptor family member odr-7	0.0642	0.3491	0.3294
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.1362	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.1362	1	1
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.1362	1	1
Loa Loa (eye worm)	hypothetical protein	0.0719	0.4188	0.4188
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.1362	1	1
Brugia malayi	Steroid receptor seven-up type 2	0.1362	1	1
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.1362	1	1
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0642	0.3491	0.3294
Loa Loa (eye worm)	steroid hormone receptor	0.1362	1	1
Schistosoma mansoni	coup transcription factor	0.1362	1	1
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0719	0.4188	0.1071
Brugia malayi	hypothetical protein	0.0719	0.4188	0.4012
Echinococcus granulosus	thyroid hormone receptor alpha	0.0642	0.3491	0.3294
Brugia malayi	Nuclear hormone receptor-like 1	0.0719	0.4188	0.4012
Schistosoma mansoni	retinoic acid receptor RXR	0.1362	1	1
Schistosoma mansoni	RAR-like nuclear receptor	0.1362	1	1
Loa Loa (eye worm)	hypothetical protein	0.1362	1	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0642	0.3491	0.3294
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.1362	1	1
Loa Loa (eye worm)	hypothetical protein	0.0642	0.3491	0.3491
Loa Loa (eye worm)	hypothetical protein	0.0642	0.3491	0.3491
Brugia malayi	nuclear hormone receptor	0.0642	0.3491	0.3294
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.1362	1	1
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.1362	1	1
Loa Loa (eye worm)	hypothetical protein	0.1362	1	1
Loa Loa (eye worm)	hypothetical protein	0.0642	0.3491	0.3491
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.1362	1	1
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.1362	1	1
Loa Loa (eye worm)	hypothetical protein	0.0642	0.3491	0.3491
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.1362	1	1
Brugia malayi	Nuclear hormone receptor-like 1	0.1362	1	1
Brugia malayi	nuclear receptor RXR	0.0642	0.3491	0.3294
Echinococcus multilocularis	nuclear receptor subfamily 4 group A	0.0642	0.3491	0.3294
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.1362	1	1
Schistosoma mansoni	steroid hormone receptor ad4bp	0.1362	1	1
Brugia malayi	photoreceptor-specific nuclear receptor	0.1362	1	1
Loa Loa (eye worm)	hypothetical protein	0.1362	1	1
Schistosoma mansoni	thyroid hormone receptor	0.1362	1	1
Brugia malayi	orphan nuclear receptor NR2E1	0.0642	0.3491	0.3294
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.1362	1	1
Loa Loa (eye worm)	hypothetical protein	0.1362	1	1
Brugia malayi	hypothetical protein	0.0719	0.4188	0.4012
Loa Loa (eye worm)	hypothetical protein	0.0642	0.3491	0.3491
Echinococcus multilocularis	FTZ F1 alpha	0.1362	1	1
Loa Loa (eye worm)	hypothetical protein	0.0642	0.3491	0.3491
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.1362	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.1362	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.1362	1	1
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.1362	1	1
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.1362	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.1362	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.1362	1	1
Loa Loa (eye worm)	hypothetical protein	0.0642	0.3491	0.3491
Brugia malayi	nuclear receptor NHR-67	0.0642	0.3491	0.3294
Brugia malayi	Nuclear hormone receptor E75	0.0642	0.3491	0.3294
Loa Loa (eye worm)	hypothetical protein	0.028	0.0212	0.0212
Onchocerca volvulus	Protein ultraspiracle homolog	0.1362	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.1362	1	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.1362	1	1
Onchocerca volvulus		0.1362	1	1
Brugia malayi	hypothetical protein	0.0642	0.3491	0.3294
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0642	0.3491	0.3294
Loa Loa (eye worm)	hypothetical protein	0.1362	1	1
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.1362	1	1
Brugia malayi	nuclear receptor RXR	0.0719	0.4188	0.4012
Onchocerca volvulus	Bile acid receptor homolog	0.1362	1	1
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0719	0.4188	0.1071
Schistosoma mansoni	thyroid hormone receptor	0.1362	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.1362	1	1
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0719	0.4188	0.4012
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.1362	1	1
Echinococcus granulosus	nuclear receptor nhr 48	0.0642	0.3491	0.3294
Loa Loa (eye worm)	hypothetical protein	0.0642	0.3491	0.3491
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.1362	1	1
Loa Loa (eye worm)	nuclear hormone receptor	0.0642	0.3491	0.3491
Brugia malayi	tailless protein	0.0642	0.3491	0.3294
Brugia malayi	Nuclear hormone receptor-like 1	0.0719	0.4188	0.4012
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0719	0.4188	0.4188
Brugia malayi	steroid hormone receptor	0.1362	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.1362	1	1
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.0642	0.3491	0.3294
Brugia malayi	nuclear receptor NHR-88	0.0642	0.3491	0.3294
Brugia malayi	nuclear receptor NHR-88	0.1362	1	1
Loa Loa (eye worm)	nuclear receptor NHR-67	0.0642	0.3491	0.3491
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.1362	1	1
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.1362	1	1
Loa Loa (eye worm)	hypothetical protein	0.0642	0.3491	0.3491
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.1362	1	1
Brugia malayi	nuclear receptor subfamily 1, group D, member 1, putative	0.0642	0.3491	0.3294
Loa Loa (eye worm)	hypothetical protein	0.1362	1	1
Loa Loa (eye worm)	hypothetical protein	0.0719	0.4188	0.4188
Loa Loa (eye worm)	hypothetical protein	0.1362	1	1
Brugia malayi	nuclear hormone receptor family member nhr-6	0.0642	0.3491	0.3294
Loa Loa (eye worm)	hypothetical protein	0.0719	0.4188	0.4188
Loa Loa (eye worm)	hypothetical protein	0.1362	1	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.1362	1	1
Brugia malayi	Nuclear hormone receptor E75	0.0642	0.3491	0.3294
Loa Loa (eye worm)	hypothetical protein	0.0719	0.4188	0.4188
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.1362	1	1
Loa Loa (eye worm)	hypothetical protein	0.0642	0.3491	0.3491
Brugia malayi	conserved hypotetical protein	0.0642	0.3491	0.3294
Brugia malayi	ecdysone receptor	0.0642	0.3491	0.3294
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0642	0.3491	0.3294
Loa Loa (eye worm)	hypothetical protein	0.0642	0.3491	0.3491
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.1362	1	1
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.0642	0.3491	0.3491
Loa Loa (eye worm)	hypothetical protein	0.0642	0.3491	0.3491
Echinococcus granulosus	nuclear receptor subfamily 4 group A	0.0642	0.3491	0.3294
Loa Loa (eye worm)	DR-78	0.0642	0.3491	0.3491
Echinococcus multilocularis	nuclear receptor nhr 48	0.0642	0.3491	0.3294
Brugia malayi	hypothetical protein	0.0642	0.3491	0.3294
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.1362	1	1
Echinococcus multilocularis	thyroid hormone receptor alpha	0.1362	1	1
Loa Loa (eye worm)	hypothetical protein	0.0719	0.4188	0.4188
Echinococcus granulosus	ecdysone induced protein 78C	0.1362	1	1
Echinococcus granulosus	FTZ F1 alpha	0.1362	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.1362	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
CL (ADMET)	= 775 microL/min/mg	Intrinsic clearance in human liver microsomes at 1 uM after 30 mins by LC-MS/MS analysis in presence of NADPH	ChEMBL.	24102193
IC50 (binding)	= 168 nM	Inhibition of human recombinant PDE10A using cAMP as substrate preincubated for 30 mins prior to substrate addition measured after 1 hr by IMAP TR-FRET analysis	ChEMBL.	24102193
Ratio (ADMET)	= 3.4	Activity at Sprague-Dawley rat MDR1a expressed in pig LLC-PK1 cells assessed as efflux ratio of permeability from basolateral to apical side over apical to basolateral side at 5 uM after 2 hrs by LC-MS/MS analysis	ChEMBL.	24102193
Ratio (ADMET)	= 4.1	Activity at human MDR1 expressed in pig LLC-PK1 cells assessed as efflux ratio of permeability from basolateral to apical side over apical to basolateral side at 5 uM after 2 hrs by LC-MS/MS analysis	ChEMBL.	24102193

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: CHEMBL3086090

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 1840765