TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 374.459 | Formula: C21H18N4OS
H donors: 1 H acceptors: 3 LogP: 2.91 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: NCC(=O)N(c1ccc(cc1)c1nc2c(s1)cccc2)Cc1cccnc1
InChi: 1S/C21H18N4OS/c22-12-20(26)25(14-15-4-3-11-23-13-15)17-9-7-16(8-10-17)21-24-18-5-1-2-6-19(18)27-21/h1-11,13H,12,14,22H2
InChiKey: HGZPMOZVQYACMJ-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	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Leishmania major	cytochrome p450-like protein	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
Loa Loa (eye worm)	cytochrome P450 family 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
Candida albicans	cytochrome P450 56	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
Trypanosoma cruzi	cytochrome P450, putative	Get druggable targets OG5_126554	All targets in OG5_126554
Loa Loa (eye worm)	CYP4Cod1	Get druggable targets OG5_126554	All targets in OG5_126554
Leishmania infantum	cytochrome p450-like protein	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
Trypanosoma congolense	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
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
Trypanosoma brucei	cytochrome P450, putative	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
Brugia malayi	Cytochrome P450 family protein	Get druggable targets OG5_126554	All targets in OG5_126554
Leishmania braziliensis	cytochrome p450-like protein	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
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
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126554	All targets in OG5_126554

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
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0019	0.0247	0.1118
Plasmodium falciparum	thioredoxin reductase	0.0048	0.1571	1
Mycobacterium tuberculosis	Probable oxidoreductase	0.0121	0.4899	1
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0015	0.0109	0.04
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0928	0.1065
Trypanosoma brucei	trypanothione reductase	0.0048	0.1571	1
Trypanosoma brucei	dihydrolipoyl dehydrogenase	0.0016	0.0155	0.05
Echinococcus granulosus	intermediate filament protein	0.0027	0.064	0.2344
Trypanosoma cruzi	trypanothione reductase, putative	0.0048	0.1571	1
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0016	0.0155	0.05
Brugia malayi	Pre-SET motif family protein	0.0029	0.0739	0.0778
Loa Loa (eye worm)	hypothetical protein	0.0049	0.1634	0.1875
Brugia malayi	Intermediate filament tail domain containing protein	0.0027	0.064	0.0664
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0029	0.0739	0.2708
Loa Loa (eye worm)	cytochrome P450 family protein	0.0015	0.008	0.0092
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0019	0.0247	0.1118
Trypanosoma cruzi	trypanothione reductase, putative	0.0016	0.0155	0.05
Entamoeba histolytica	hypothetical protein	0.0073	0.2729	1
Toxoplasma gondii	thioredoxin reductase	0.0048	0.1571	1
Entamoeba histolytica	hypothetical protein	0.0073	0.2729	1
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0016	0.0155	0.05
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0016	0.0155	0.05
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0015	0.0109	0.04
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0047	0.1535	0.1699
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0016	0.0155	0.05
Loa Loa (eye worm)	cytochrome P450 family protein	0.0015	0.008	0.0092
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0019	0.0247	1
Schistosoma mansoni	ap endonuclease	0.0019	0.0247	0.0222
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.1535	0.2297
Brugia malayi	dihydrolipoyl dehydrogenase, mitochondrial precursor, putative	0.0016	0.0155	0.0103
Loa Loa (eye worm)	glutathione reductase	0.0048	0.1571	0.1803
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0109	0.0125
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0121	0.4899	1
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0019	0.0247	0.0283
Loa Loa (eye worm)	CYP4Cod1	0.0015	0.008	0.0092
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0047	0.1535	0.5624
Echinococcus multilocularis	dihydrolipoamide dehydrogenase	0.0016	0.0155	0.0566
Schistosoma mansoni	transcription factor LCR-F1	0.0073	0.2729	0.4221
Schistosoma mansoni	lamin	0.0027	0.064	0.0855
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0028	0.069	0.2528
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0048	0.1571	0.2985
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0016	0.0155	0.05
Trypanosoma brucei	dihydrolipoamide dehydrogenase, point mutation	0.0016	0.0155	0.05
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0019	0.0247	1
Brugia malayi	Latrophilin receptor protein 2	0.0015	0.0109	0.005
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0047	0.1535	0.5624
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0019	0.0247	1
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0048	0.1571	0.5757
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0016	0.0155	0.05
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0029	0.0739	0.1015
Brugia malayi	exodeoxyribonuclease III family protein	0.0019	0.0247	0.0209
Brugia malayi	latrophilin 2 splice variant baaae	0.0033	0.0928	0.0997
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0049	0.1634	0.1813
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0019	0.0247	0.1118
Plasmodium vivax	SET domain protein, putative	0.0029	0.0739	0.4126
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0029	0.0739	0.1015
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0109	0.4347	0.8837
Plasmodium vivax	thioredoxin reductase, putative	0.0048	0.1571	1
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0019	0.0247	0.0194
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0015	0.0109	0.005
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.1535	0.2297
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0027	0.064	0.0734
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0047	0.1535	0.5624
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0109	0.4347	0.8837
Loa Loa (eye worm)	hypothetical protein	0.0027	0.064	0.0734
Loa Loa (eye worm)	intermediate filament protein	0.0027	0.064	0.0734
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0121	0.4899	1
Echinococcus granulosus	dihydrolipoamide dehydrogenase	0.0016	0.0155	0.0566
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0049	0.1634	0.1813
Brugia malayi	glutathione reductase	0.0048	0.1571	0.174
Schistosoma mansoni	lamin	0.0027	0.064	0.0855
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0617	0.0708
Plasmodium vivax	glutathione reductase, putative	0.0048	0.1571	1
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0019	0.0247	0.1118
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0073	0.2729	1
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase	0.0016	0.0155	0.4467
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0019	0.0247	1
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0204	0.8714	1
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0029	0.0739	0.4126
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0019	0.0247	0.0651
Echinococcus granulosus	GPCR family 2	0.0015	0.0109	0.04
Schistosoma mansoni	hypothetical protein	0.0073	0.2729	0.4221
Schistosoma mansoni	dihydrolipoamide dehydrogenase	0.0016	0.0155	0.0073
Brugia malayi	Cytochrome P450 family protein	0.0015	0.008	0.0017
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0739	0.0848
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0049	0.1634	0.1875
Plasmodium falciparum	glutathione reductase	0.0048	0.1571	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.1535	0.2297
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0016	0.0155	0.05
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0109	0.4347	0.8837
Echinococcus multilocularis	GPCR, family 2	0.0015	0.0109	0.04
Trichomonas vaginalis	ap endonuclease, putative	0.0019	0.0247	0.0094
Echinococcus granulosus	histone lysine methyltransferase setb	0.0029	0.0739	0.2708
Loa Loa (eye worm)	thioredoxin reductase	0.0048	0.1571	0.1803
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0019	0.0247	0.0904
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0073	0.2729	1
Mycobacterium tuberculosis	Probable dehydrogenase	0.0109	0.4347	0.8837
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase, LpdB	0.0016	0.0155	0.4467
Brugia malayi	hypothetical protein	0.0073	0.2729	0.3079
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0015	0.0109	0.04
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0029	0.0739	0.2708
Trichomonas vaginalis	set domain proteins, putative	0.0233	1	1
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0019	0.0247	0.0904
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0016	0.0155	0.05
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0029	0.0739	0.1015
Brugia malayi	Pre-SET motif family protein	0.0204	0.8714	1
Chlamydia trachomatis	dihydrolipoyl dehydrogenase	0.0016	0.0155	0.5
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0019	0.0247	0.0651
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0015	0.0109	0.0125
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0015	0.0066	0.0075
Schistosoma mansoni	intermediate filament proteins	0.0027	0.064	0.0855
Brugia malayi	Cytochrome P450 family protein	0.0015	0.008	0.0017
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0029	0.0739	0.1015
Leishmania major	trypanothione reductase	0.0048	0.1571	1
Schistosoma mansoni	ap endonuclease	0.0019	0.0247	0.0222
Echinococcus granulosus	thioredoxin glutathione reductase	0.0048	0.1571	0.5757
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0016	0.0155	0.05
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0121	0.4899	1
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0016	0.0155	0.05
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0047	0.1535	0.1761
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0016	0.0155	0.05
Trichomonas vaginalis	ap endonuclease, putative	0.0019	0.0247	0.0094
Schistosoma mansoni	hypothetical protein	0.0033	0.0928	0.1319
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0109	0.4347	0.8837
Leishmania major	2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein	0.0016	0.0155	0.05
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0047	0.1535	0.5624
Echinococcus multilocularis	musashi	0.0027	0.064	0.2344
Leishmania major	acetoin dehydrogenase e3 component-like protein	0.0016	0.0155	0.05
Echinococcus granulosus	lamin	0.0027	0.064	0.2344
Toxoplasma gondii	exonuclease III APE	0.0019	0.0247	0.0651
Brugia malayi	Thioredoxin reductase	0.0048	0.1571	0.174
Entamoeba histolytica	hypothetical protein	0.0073	0.2729	1
Echinococcus granulosus	lamin dm0	0.0027	0.064	0.2344
Mycobacterium tuberculosis	Probable reductase	0.0109	0.4347	0.8837
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0015	0.0109	0.04
Entamoeba histolytica	hypothetical protein	0.0073	0.2729	1
Onchocerca volvulus		0.0029	0.0739	0.0106
Echinococcus multilocularis	lamin dm0	0.0027	0.064	0.2344
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0016	0.0155	0.05
Brugia malayi	intermediate filament protein	0.0027	0.064	0.0664
Mycobacterium ulcerans	flavoprotein disulfide reductase	0.0016	0.0155	0.4467
Echinococcus multilocularis	lamin	0.0027	0.064	0.2344

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 0.017 uM	DNDI: Chagas in Vitro	ChEMBL.	No reference
IC50 (ADMET)	= 13.04 uM	DNDI: Human CYP3A4 inhibition determined using 6b-hydroxylation of testosterone	ChEMBL.	No reference
IC90 (functional)	= 0.064 uM	DNDI: Chagas in Vitro	ChEMBL.	No reference
IC90 (functional)	= 0.625 uM	DNDI: Chagas in Vitro	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Trypanosoma cruzi	ChEMBL23

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: CHEMBL2448744

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 1790052