TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 434.936 | Formula: C25H24ClFN4
H donors: 0 H acceptors: 1 LogP: 5.28 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: Fc1ccc(cc1)c1cccc2n1nc(c2CN1CCN(CC1)c1ccc(cc1)Cl)C
InChi: 1S/C25H24ClFN4/c1-18-23(17-29-13-15-30(16-14-29)22-11-7-20(26)8-12-22)25-4-2-3-24(31(25)28-18)19-5-9-21(27)10-6-19/h2-12H,13-17H2,1H3
InChiKey: NSRMSZBPAQTJBS-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	dopamine receptor D3	Starlite/ChEMBL	References
Homo sapiens	dopamine receptor D2	Starlite/ChEMBL	References
Homo sapiens	dopamine receptor D4	Starlite/ChEMBL	References
Bos taurus	Dopamine D1 receptor	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	5-hydroxytryptamine receptor 1, putative	Get druggable targets OG5_132667	All targets in OG5_132667
Schistosoma japonicum	5-hydroxytryptamine receptor, putative	Get druggable targets OG5_132667	All targets in OG5_132667

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	hypothetical protein	dopamine receptor D3	400 aa	392 aa	19.9 %
Schistosoma japonicum	ko:K04136 adrenergic receptor, alpha 1b, putative	Dopamine D1 receptor	446 aa	371 aa	34.5 %
Schistosoma japonicum	ko:K04145 dopamine receptor D2, putative	Dopamine D1 receptor	446 aa	373 aa	27.1 %
Schistosoma mansoni	biogenic amine (5HT) receptor	Dopamine D1 receptor	446 aa	393 aa	32.3 %
Onchocerca volvulus		Dopamine D1 receptor	446 aa	359 aa	21.4 %
Loa Loa (eye worm)	hypothetical protein	Dopamine D1 receptor	446 aa	370 aa	24.3 %
Schistosoma japonicum	ko:K04135 adrenergic receptor, alpha 1a, putative	Dopamine D1 receptor	446 aa	398 aa	33.9 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	FAD binding domain containing protein	0.0038	0.1973	0.1923
Toxoplasma gondii	flavodoxin domain-containing protein	0.0031	0.136	1
Trypanosoma cruzi	trypanothione reductase, putative	0.0025	0.089	0.124
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0123	0.0061
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0064	0.4026	0.4094
Loa Loa (eye worm)	thioredoxin reductase	0.0025	0.089	0.0833
Echinococcus granulosus	NADPH cytochrome P450 reductase	0.0062	0.3909	0.6024
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0018	0.0318	0.04
Trypanosoma brucei	trypanothione reductase	0.0025	0.089	0.124
Trichomonas vaginalis	conserved hypothetical protein	0.002	0.0475	0.0475
Trichomonas vaginalis	NADPH cytochrome P450, putative	0.0024	0.0784	0.0784
Onchocerca volvulus		0.002	0.0463	0.0657
Trichomonas vaginalis	chromobox protein, putative	0.0022	0.0598	0.0598
Plasmodium falciparum	NADPH--cytochrome P450 reductase, putative	0.0024	0.0784	0.1876
Trichomonas vaginalis	NADPH cytochrome P450, putative	0.0024	0.0784	0.0784
Trichomonas vaginalis	NADPH fad oxidoreductase, putative	0.0055	0.3334	0.3334
Leishmania major	cytochrome P450 reductase, putative	0.0055	0.3334	0.833
Echinococcus granulosus	methionine synthase reductase	0.0038	0.1973	0.2992
Trypanosoma cruzi	Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative	0.0024	0.0784	0.0931
Loa Loa (eye worm)	glutathione reductase	0.0025	0.089	0.0833
Plasmodium vivax	NADPH-cytochrome p450 reductase, putative	0.0062	0.3909	1
Loa Loa (eye worm)	beta-lactamase	0.002	0.0463	0.0403
Trichomonas vaginalis	NADPH cytochrome P450, putative	0.0024	0.0784	0.0784
Brugia malayi	FAD binding domain containing protein	0.0062	0.3909	0.387
Trichomonas vaginalis	glucosylceramidase, putative	0.009	0.6165	0.6165
Plasmodium falciparum	glutathione reductase	0.0025	0.089	0.2152
Trypanosoma cruzi	p450 reductase, putative	0.0062	0.3909	1
Trichomonas vaginalis	NADPH cytochrome P450, putative	0.0024	0.0784	0.0784
Trypanosoma cruzi	NADPH--cytochrome P450 reductase, putative	0.0024	0.0784	0.0931
Echinococcus granulosus	jumonji domain containing protein	0.0021	0.0538	0.0745
Brugia malayi	glutathione reductase	0.0025	0.089	0.0833
Trichomonas vaginalis	glucosylceramidase, putative	0.0137	1	1
Loa Loa (eye worm)	flavodoxin family protein	0.0024	0.0784	0.0726
Entamoeba histolytica	type A flavoprotein, putative	0.0024	0.0784	0.5
Trichomonas vaginalis	glucosylceramidase, putative	0.009	0.6165	0.6165
Loa Loa (eye worm)	FAD binding domain-containing protein	0.0062	0.3909	0.387
Trichomonas vaginalis	conserved hypothetical protein	0.002	0.0475	0.0475
Loa Loa (eye worm)	MH2 domain-containing protein	0.0069	0.4418	0.4382
Loa Loa (eye worm)	transcription factor SMAD2	0.0069	0.4418	0.4382
Trichomonas vaginalis	penicillin-binding protein, putative	0.002	0.0463	0.0463
Echinococcus granulosus	thioredoxin glutathione reductase	0.0025	0.089	0.1297
Schistosoma mansoni	chromobox protein	0.0036	0.1749	0.2642
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0064	0.4026	0.4094
Echinococcus multilocularis	geminin	0.0094	0.6448	1
Echinococcus multilocularis	beta LACTamase domain containing family member	0.002	0.0463	0.0628
Schistosoma mansoni	hypothetical protein	0.0094	0.6448	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0137	1	1
Loa Loa (eye worm)	jmjC domain-containing protein	0.0031	0.1355	0.1301
Schistosoma mansoni	5-methyl tetrahydrofolate-homocysteine methyltransferase reductase	0.0038	0.1973	0.2992
Toxoplasma gondii	ABC1 family protein	0.002	0.0463	0.309
Leishmania major	p450 reductase, putative	0.0062	0.3909	1
Mycobacterium tuberculosis	Probable dehydrogenase	0.0057	0.3506	0.3497
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0026	0.0982	0.1441
Plasmodium vivax	thioredoxin reductase, putative	0.0025	0.089	0.2152
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0026	0.0982	0.1441
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.002	0.0463	0.0628
Onchocerca volvulus		0.002	0.0463	0.0657
Trichomonas vaginalis	D-aminoacylase, putative	0.002	0.0463	0.0463
Mycobacterium ulcerans	formate dehydrogenase H FdhF	0.0062	0.3909	1
Loa Loa (eye worm)	hypothetical protein	0.0062	0.3909	0.387
Trichomonas vaginalis	glucosylceramidase, putative	0.009	0.6165	0.6165
Trichomonas vaginalis	glucosylceramidase, putative	0.0137	1	1
Plasmodium falciparum	S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative	0.0024	0.0784	0.1876
Schistosoma mansoni	hypothetical protein	0.0094	0.6448	1
Echinococcus multilocularis	NADPH cytochrome P450 reductase	0.0062	0.3909	0.6024
Schistosoma mansoni	cytochrome P450 reductase	0.0062	0.3909	0.6024
Trichomonas vaginalis	esterase, putative	0.002	0.0463	0.0463
Brugia malayi	Thioredoxin reductase	0.0025	0.089	0.0833
Echinococcus granulosus	chromobox protein 1	0.0036	0.1749	0.2642
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0057	0.3506	0.3497
Treponema pallidum	flavodoxin	0.0024	0.0784	0.5
Echinococcus multilocularis	chromobox protein 1	0.0036	0.1749	0.2642
Giardia lamblia	Nitric oxide synthase, inducible	0.0055	0.3334	1
Brugia malayi	Heterochromatin protein 1	0.0036	0.1749	0.1698
Mycobacterium tuberculosis	Probable oxidoreductase	0.0064	0.4026	0.4094
Leishmania major	hypothetical protein, conserved	0.0024	0.0784	0.0931
Trypanosoma cruzi	Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative	0.0024	0.0784	0.0931
Onchocerca volvulus		0.002	0.0463	0.0657
Brugia malayi	flavodoxin family protein	0.0024	0.0784	0.0726
Echinococcus multilocularis	NADPH dependent diflavin oxidoreductase 1	0.0062	0.3909	0.6024
Onchocerca volvulus		0.0016	0.0123	0.01
Loa Loa (eye worm)	hypothetical protein	0.002	0.0463	0.0403
Onchocerca volvulus	Glucosylceramidase homolog	0.009	0.6165	1
Brugia malayi	jmjC domain containing protein	0.0018	0.0318	0.0257
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.002	0.0463	0.0628
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0026	0.0982	0.1441
Toxoplasma gondii	thioredoxin reductase	0.0025	0.089	0.6383
Mycobacterium leprae	PROBABLE NADH DEHYDROGENASE NDH	0.0057	0.3506	0.8541
Echinococcus multilocularis	lysine specific demethylase 5A	0.0018	0.0318	0.04
Loa Loa (eye worm)	hypothetical protein	0.002	0.0463	0.0403
Schistosoma mansoni	jumonji domain containing protein	0.0039	0.2007	0.3045
Echinococcus granulosus	beta LACTamase domain containing family member	0.002	0.0463	0.0628
Loa Loa (eye worm)	FAD binding domain-containing protein	0.0038	0.1973	0.1923
Loa Loa (eye worm)	O-glycosyl hydrolase family 30 protein	0.0137	1	1
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0018	0.0318	0.04
Trypanosoma brucei	S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative	0.0024	0.0784	0.0931
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0026	0.0982	0.1441
Echinococcus multilocularis	chromobox protein 1	0.0036	0.1749	0.2642
Trichomonas vaginalis	chromobox protein, putative	0.0036	0.1749	0.1749
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0049	0.2824	0.4325
Trypanosoma brucei	NADPH-cytochrome p450 reductase, putative	0.0062	0.3909	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0026	0.0982	0.1441
Leishmania major	NADPH-cytochrome p450 reductase-like protein	0.0062	0.3909	1
Brugia malayi	jmjC domain containing protein	0.0049	0.2824	0.2779
Trichomonas vaginalis	glucosylceramidase, putative	0.0095	0.6559	0.6559
Trichomonas vaginalis	glucosylceramidase, putative	0.0137	1	1
Trypanosoma brucei	NADPH--cytochrome P450 reductase, putative	0.0062	0.3909	1
Schistosoma mansoni	diflavin oxidoreductase	0.0031	0.136	0.2031
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0026	0.0982	0.0926
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0127	0.9164	1
Entamoeba histolytica	type A flavoprotein, putative	0.0024	0.0784	0.5
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.002	0.0463	0.0403
Brugia malayi	beta-lactamase	0.002	0.0463	0.0403
Trypanosoma brucei	NADPH-dependent diflavin oxidoreductase 1	0.0062	0.3909	1
Trypanosoma cruzi	cytochrome P450 reductase, putative	0.0062	0.3909	1
Plasmodium vivax	hypothetical protein, conserved	0.002	0.0463	0.1042
Loa Loa (eye worm)	jmjC domain-containing protein	0.0018	0.0318	0.0257
Entamoeba histolytica	type A flavoprotein, putative	0.0024	0.0784	0.5
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0025	0.089	0.1297
Brugia malayi	chromobox protein homolog 3	0.002	0.0475	0.0415
Echinococcus multilocularis	jumonji domain containing protein	0.0021	0.0538	0.0745
Echinococcus granulosus	chromobox protein 1	0.0036	0.1749	0.2642
Plasmodium falciparum	thioredoxin reductase	0.0025	0.089	0.2152
Trichomonas vaginalis	D-aminoacylase, putative	0.002	0.0463	0.0463
Plasmodium vivax	glutathione reductase, putative	0.0025	0.089	0.2152
Plasmodium vivax	flavodoxin domain containing protein	0.0055	0.3334	0.8504
Toxoplasma gondii	flavodoxin domain-containing protein	0.0031	0.136	1
Loa Loa (eye worm)	hypothetical protein	0.002	0.0463	0.0403
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.002	0.0463	0.0403
Entamoeba histolytica	type A flavoprotein, putative	0.0024	0.0784	0.5
Brugia malayi	flavodoxin family protein	0.0062	0.3909	0.387
Loa Loa (eye worm)	heterochromatin protein 1	0.0036	0.1749	0.1698
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0026	0.0982	0.1441
Echinococcus granulosus	NADPH dependent diflavin oxidoreductase 1	0.0062	0.3909	0.6024
Trichomonas vaginalis	D-aminoacylase, putative	0.002	0.0463	0.0463
Schistosoma mansoni	NADPH flavin oxidoreductase	0.0031	0.1398	0.2091
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0025	0.089	0.0491
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0057	0.3506	0.3497
Mycobacterium tuberculosis	Probable reductase	0.0057	0.3506	0.3497
Echinococcus granulosus	lysine specific demethylase 5A	0.0018	0.0318	0.04
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0057	0.3506	0.3497
Trichomonas vaginalis	glucosylceramidase, putative	0.009	0.6165	0.6165
Trichomonas vaginalis	glucosylceramidase, putative	0.0137	1	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0137	1	1
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0057	0.3506	0.3497
Plasmodium falciparum	nitric oxide synthase, putative	0.0062	0.3909	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0026	0.0982	0.0926
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.002	0.0475	0.0675
Trichomonas vaginalis	penicillin-binding protein, putative	0.002	0.0463	0.0463
Trypanosoma brucei	NADPH--cytochrome P450 reductase, putative	0.0062	0.3909	1
Brugia malayi	beta-lactamase family protein	0.002	0.0463	0.0403
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0049	0.2824	0.4325
Brugia malayi	beta-lactamase family protein	0.002	0.0463	0.0403
Loa Loa (eye worm)	hypothetical protein	0.0026	0.093	0.0873
Trichomonas vaginalis	glucosylceramidase, putative	0.009	0.6165	0.6165
Trichomonas vaginalis	chromobox protein, putative	0.0022	0.0598	0.0598
Loa Loa (eye worm)	hypothetical protein	0.002	0.0463	0.0403
Trichomonas vaginalis	glucosylceramidase, putative	0.009	0.6165	0.6165
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0026	0.0982	0.1441
Trichomonas vaginalis	chromobox protein, putative	0.0036	0.1749	0.1749
Loa Loa (eye worm)	hypothetical protein	0.002	0.0463	0.0403
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0064	0.4026	1
Brugia malayi	MH2 domain containing protein	0.0069	0.4418	0.4382
Loa Loa (eye worm)	hypothetical protein	0.002	0.0475	0.0415
Trypanosoma cruzi	cytochrome P450 reductase, putative	0.0062	0.3909	1
Trypanosoma cruzi	NADPH-dependent FMN/FAD containing oxidoreductase, putative	0.0062	0.3909	1
Plasmodium vivax	hypothetical protein, conserved	0.0024	0.0784	0.1876
Trichomonas vaginalis	glucosylceramidase, putative	0.009	0.6165	0.6165
Schistosoma mansoni	chromobox protein	0.0036	0.1749	0.2642
Entamoeba histolytica	type A flavoprotein, putative	0.0024	0.0784	0.5
Leishmania major	trypanothione reductase	0.0025	0.089	0.124
Echinococcus granulosus	geminin	0.0094	0.6448	1
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0022	0.0598	0.0878
Loa Loa (eye worm)	hypothetical protein	0.002	0.0463	0.0403
Trichomonas vaginalis	sulfite reductase, putative	0.0062	0.3909	0.3909
Giardia lamblia	Hypothetical protein	0.0055	0.3334	1
Echinococcus multilocularis	methionine synthase reductase	0.0038	0.1973	0.2992
Chlamydia trachomatis	sulfite reductase	0.0038	0.1973	0.5
Trichomonas vaginalis	glucosylceramidase, putative	0.0095	0.6559	0.6559

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 87 nM	In vitro binding affinity at human cloned dopamine receptor D4 stably expressed in CHO cells by [3H]-Spiperone displacement.	ChEMBL.	11844688
Ki (binding)	= 87 nM	In vitro binding affinity at human cloned dopamine receptor D4 stably expressed in CHO cells by [3H]-Spiperone displacement.	ChEMBL.	11844688
Ki (binding)	= 1000 nM	In vitro binding affinity at human cloned dopamine receptor D1 stably expressed in CHO cells by [3H]-SCH- 23390 displacement.	ChEMBL.	11844688
Ki (binding)	= 1000 nM	In vitro binding affinity at human cloned dopamine receptor D1 stably expressed in CHO cells by [3H]-SCH- 23390 displacement.	ChEMBL.	11844688
Ki (binding)	= 3800 nM	In vitro binding affinity at human cloned dopamine receptor D3 stably expressed in CHO cells by [3H]-Spiperone displacement.	ChEMBL.	11844688
Ki (binding)	= 3800 nM	In vitro binding affinity at human cloned dopamine receptor D3 stably expressed in CHO cells by [3H]-Spiperone displacement.	ChEMBL.	11844688
Ki (binding)	= 14000 nM	In vitro binding affinity at human cloned dopamine receptor D2 (long) stably expressed in CHO cells by [3H]-Spiperone displacement.	ChEMBL.	11844688
Ki (binding)	= 14000 nM	In vitro binding affinity at human cloned dopamine receptor D2 (long) stably expressed in CHO cells by [3H]-Spiperone displacement.	ChEMBL.	11844688
Ki (binding)	= 16000 nM	In vitro binding affinity at human cloned dopamine receptor D2 (short) stably expressed in CHO cells by [3H]-Spiperone displacement.	ChEMBL.	11844688
Ki (binding)	= 16000 nM	In vitro binding affinity at human cloned dopamine receptor D2 (short) stably expressed in CHO cells by [3H]-Spiperone displacement.	ChEMBL.	11844688

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: CHEMBL160749

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 271568