TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 326.459 | Formula: C18H22N4S
H donors: 0 H acceptors: 2 LogP: 3.11 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: CN1CCCC(C1)c1nc2c(n1Cc1scc(n1)C)cccc2
InChi: 1S/C18H22N4S/c1-13-12-23-17(19-13)11-22-16-8-4-3-7-15(16)20-18(22)14-6-5-9-21(2)10-14/h3-4,7-8,12,14H,5-6,9-11H2,1-2H3
InChiKey: NBMXJNMUHLTYPM-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	cytochrome P450, family 3, subfamily A, polypeptide 4	Starlite/ChEMBL	References
Homo sapiens	potassium voltage-gated channel, subfamily H (eag-related), member 2	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Trypanosoma brucei	cytochrome P450, putative	Get druggable targets OG5_126554	All targets in OG5_126554
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	Get druggable targets OG5_126554	All targets in OG5_126554
Brugia malayi	Cytochrome P450 family protein	Get druggable targets OG5_126554	All targets in OG5_126554
Candida albicans	cytochrome P450 56	Get druggable targets OG5_126554	All targets in OG5_126554
Trypanosoma brucei gambiense	cytochrome P450, putative	Get druggable targets OG5_126554	All targets in OG5_126554
Echinococcus multilocularis	potassium voltage gated channel subfamily H	Get druggable targets OG5_128858	All targets in OG5_128858
Loa Loa (eye worm)	voltage and ligand gated potassium channel	Get druggable targets OG5_128858	All targets in OG5_128858
Leishmania major	cytochrome p450-like protein	Get druggable targets OG5_126554	All targets in OG5_126554
Candida albicans	similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11	Get druggable targets OG5_126554	All targets in OG5_126554
Schistosoma mansoni	voltage-gated potassium channel	Get druggable targets OG5_128858	All targets in OG5_128858
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	Get druggable targets OG5_128858	All targets in OG5_128858
Leishmania infantum	cytochrome p450-like protein	Get druggable targets OG5_126554	All targets in OG5_126554
Trypanosoma cruzi	cytochrome P450, putative	Get druggable targets OG5_126554	All targets in OG5_126554
Candida albicans	cytochrome P450 556	Get druggable targets OG5_126554	All targets in OG5_126554
Trypanosoma congolense	cytochrome P450, putative	Get druggable targets OG5_126554	All targets in OG5_126554
Schistosoma japonicum	ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative	Get druggable targets OG5_128858	All targets in OG5_128858
Brugia malayi	Cytochrome P450 family protein	Get druggable targets OG5_126554	All targets in OG5_126554
Schistosoma japonicum	ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative	Get druggable targets OG5_128858	All targets in OG5_128858
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	Get druggable targets OG5_128858	All targets in OG5_128858
Leishmania braziliensis	cytochrome p450-like protein	Get druggable targets OG5_126554	All targets in OG5_126554
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126554	All targets in OG5_126554
Leishmania donovani	cytochrome p450-like protein	Get druggable targets OG5_126554	All targets in OG5_126554
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	Get druggable targets OG5_128858	All targets in OG5_128858
Loa Loa (eye worm)	CYP4Cod1	Get druggable targets OG5_126554	All targets in OG5_126554
Echinococcus granulosus	potassium voltage gated channel subfamily H	Get druggable targets OG5_128858	All targets in OG5_128858
Loa Loa (eye worm)	cytochrome P450 family protein	Get druggable targets OG5_126554	All targets in OG5_126554
Trypanosoma cruzi	cytochrome P450, putative	Get druggable targets OG5_126554	All targets in OG5_126554
Loa Loa (eye worm)	cytochrome P450 family protein	Get druggable targets OG5_126554	All targets in OG5_126554
Schistosoma japonicum	Potassium voltage-gated channel subfamily H member 2, putative	Get druggable targets OG5_128858	All targets in OG5_128858
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128858	All targets in OG5_128858
Leishmania mexicana	cytochrome p450-like protein	Get druggable targets OG5_126554	All targets in OG5_126554
Candida albicans	similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11	Get druggable targets OG5_126554	All targets in OG5_126554
Candida albicans	closely related to C.maltosa N-alkane-inducible cytochrome P-450, alkane hydroxylating monooxygenase CYP52A3-b aka P450Alk1A (BA	Get druggable targets OG5_126554	All targets in OG5_126554
Schistosoma mansoni	voltage-gated potassium channel	Get druggable targets OG5_128858	All targets in OG5_128858

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	cytochrome P450	cytochrome P450, family 3, subfamily A, polypeptide 4	502 aa	492 aa	24.2 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0042	0.1406	1
Brugia malayi	beta-lactamase family protein	0.004	0.1324	0.2513
Loa Loa (eye worm)	hypothetical protein	0.004	0.1324	0.2513
Schistosoma mansoni	tar DNA-binding protein	0.0071	0.2611	1
Brugia malayi	MH2 domain containing protein	0.0131	0.5053	1
Brugia malayi	TAR-binding protein	0.0071	0.2611	0.5098
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0045	0.1525	0.572
Loa Loa (eye worm)	cytochrome P450 family protein	0.0015	0.0318	0.0493
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.004	0.1324	1
Trichomonas vaginalis	D-aminoacylase, putative	0.004	0.1324	0.939
Echinococcus multilocularis	smad	0.0009	0.0078	0.0022
Echinococcus granulosus	mothers against decapentaplegic 5	0.0009	0.0078	0.0022
Echinococcus granulosus	Smad4	0.0009	0.0078	0.0022
Schistosoma mansoni	smad1 5 8 and	0.0009	0.0078	0.03
Echinococcus multilocularis	Smad4	0.0009	0.0078	0.0022
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0009	0.0078	0.0022
Brugia malayi	MH1 domain containing protein	0.0009	0.0078	0.0011
Trichomonas vaginalis	D-aminoacylase, putative	0.004	0.1324	0.939
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.004	0.1324	0.2513
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0051	0.1806	0.6829
Trichomonas vaginalis	esterase, putative	0.004	0.1324	0.939
Schistosoma mansoni	tar DNA-binding protein	0.0071	0.2611	1
Loa Loa (eye worm)	hypothetical protein	0.004	0.1324	0.2513
Brugia malayi	Smad1	0.0009	0.0078	0.0011
Schistosoma mansoni	hyperpolarization activated cyclic nucleotide-gated potassium channel	0.0009	0.0073	0.0279
Schistosoma mansoni	voltage-gated potassium channel	0.0049	0.1691	0.6476
Trypanosoma cruzi	hypothetical protein, conserved	0.004	0.1324	1
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0045	0.1525	0.2916
Loa Loa (eye worm)	Smad1	0.0009	0.0078	0.0011
Echinococcus multilocularis	voltage gated potassium channel	0.0013	0.0239	0.0655
Echinococcus granulosus	tar DNA binding protein	0.0071	0.2611	1
Toxoplasma gondii	ABC1 family protein	0.004	0.1324	0.5
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0045	0.1525	0.572
Loa Loa (eye worm)	MH1 domain-containing protein	0.0009	0.0078	0.0011
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0145	0.0144
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0051	0.1806	0.6917
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0013	0.0239	0.0655
Schistosoma mansoni	voltage-gated potassium channel	0.0049	0.1691	0.6476
Schistosoma mansoni	tar DNA-binding protein	0.0071	0.2611	1
Brugia malayi	MH1 domain containing protein	0.0009	0.0078	0.0011
Echinococcus multilocularis	beta LACTamase domain containing family member	0.004	0.1324	0.4931
Loa Loa (eye worm)	beta-lactamase	0.004	0.1324	0.2513
Loa Loa (eye worm)	CYP4Cod1	0.0015	0.0318	0.0493
Trypanosoma brucei	hypothetical protein, conserved	0.004	0.1324	1
Schistosoma mansoni	smad1 5 8 and	0.0009	0.0078	0.03
Mycobacterium ulcerans	beta-lactamase	0.004	0.1324	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.004	0.1324	0.5072
Trichomonas vaginalis	penicillin-binding protein, putative	0.004	0.1324	0.939
Schistosoma mansoni	tar DNA-binding protein	0.0071	0.2611	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0051	0.1806	0.6917
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0051	0.1806	0.3481
Loa Loa (eye worm)	transcription factor SMAD2	0.0131	0.5053	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0051	0.1806	0.3481
Loa Loa (eye worm)	cytochrome P450 family protein	0.0015	0.0318	0.0493
Brugia malayi	MH2 domain containing protein	0.0009	0.0078	0.0011
Trichomonas vaginalis	penicillin-binding protein, putative	0.004	0.1324	0.939
Loa Loa (eye worm)	TAR-binding protein	0.0071	0.2611	0.5098
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0009	0.0078	0.0022
Loa Loa (eye worm)	hypothetical protein	0.004	0.1324	0.2513
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.004	0.1324	0.2513
Brugia malayi	RNA recognition motif domain containing protein	0.0071	0.2611	0.5098
Trichomonas vaginalis	D-aminoacylase, putative	0.004	0.1324	0.939
Schistosoma mansoni	voltage-gated potassium channel	0.0013	0.0239	0.0915
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0042	0.1406	1
Schistosoma mansoni	smad	0.0009	0.0078	0.03
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0051	0.1806	0.6829
Echinococcus granulosus	smad	0.0009	0.0078	0.0022
Brugia malayi	Cytochrome P450 family protein	0.0015	0.0318	0.0493
Schistosoma mansoni	smad1 5 8 and	0.0009	0.0078	0.03
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0051	0.1806	0.6829
Brugia malayi	Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog	0.0013	0.0239	0.0334
Schistosoma mansoni	voltage-gated potassium channel	0.0009	0.0073	0.0279
Mycobacterium leprae	conserved hypothetical protein	0.004	0.1324	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0051	0.1806	0.6917
Mycobacterium leprae	Probable lipase LipE	0.004	0.1324	0.5
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0071	0.2611	0.5098
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.0009	0.0073	0.0279
Trypanosoma cruzi	hypothetical protein, conserved	0.004	0.1324	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0009	0.0078	0.0011
Onchocerca volvulus		0.004	0.1324	0.5
Loa Loa (eye worm)	hypothetical protein	0.0039	0.1286	0.2436
Echinococcus multilocularis	tar DNA binding protein	0.0071	0.2611	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0051	0.1806	0.6829
Echinococcus granulosus	beta LACTamase domain containing family member	0.004	0.1324	0.4931
Schistosoma mansoni	hyperpolarization activated cyclic nucleotide-gated potassium channel	0.0009	0.0073	0.0279
Echinococcus granulosus	voltage gated potassium channel	0.0013	0.0239	0.0655
Brugia malayi	Cytochrome P450 family protein	0.0015	0.0318	0.0493
Onchocerca volvulus		0.004	0.1324	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0071	0.2611	1
Brugia malayi	MH2 domain containing protein	0.0009	0.0078	0.0011
Brugia malayi	beta-lactamase family protein	0.004	0.1324	0.2513
Mycobacterium ulcerans	hypothetical protein	0.004	0.1324	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0131	0.5053	1
Plasmodium vivax	hypothetical protein, conserved	0.004	0.1324	0.5
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0009	0.0078	0.03
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.0009	0.0073	0.0279
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0013	0.0239	0.0655
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0239	0.0334
Leishmania major	hypothetical protein, conserved	0.004	0.1324	1
Loa Loa (eye worm)	RNA binding protein	0.0071	0.2611	0.5098
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.004	0.1324	0.5072
Schistosoma mansoni	voltage-gated potassium channel	0.0013	0.0239	0.0915
Loa Loa (eye worm)	hypothetical protein	0.004	0.1324	0.2513
Loa Loa (eye worm)	hypothetical protein	0.004	0.1324	0.2513
Brugia malayi	beta-lactamase	0.004	0.1324	0.2513
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0009	0.0078	0.0022
Brugia malayi	RNA binding protein	0.0071	0.2611	0.5098
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0045	0.1525	0.2916
Mycobacterium ulcerans	lipase LipD	0.004	0.1324	1
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.0009	0.0073	0.0279
Loa Loa (eye worm)	hypothetical protein	0.004	0.1324	0.2513
Mycobacterium ulcerans	esterase/lipase LipP	0.004	0.1324	1
Onchocerca volvulus		0.004	0.1324	0.5
Schistosoma mansoni	Smad4	0.0009	0.0078	0.03

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (ADMET)	> 5 uM	Inhibition of CYP3A4	ChEMBL.	20347297
Ki (binding)	> 10000 nM	Displacement of [3H]dofetolide from human ERG channel expressed in HEK293 cells by liquid scintillation counting	ChEMBL.	20347297

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: CHEMBL1094512

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 1130261