TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 412.353 | Formula: C20H27Cl2N3O2
H donors: 0 H acceptors: 2 LogP: 4.53 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: COCCN(c1nc(CC)c(nc1CC)c1ccc(cc1Cl)Cl)CCOC
InChi: 1S/C20H27Cl2N3O2/c1-5-17-19(15-8-7-14(21)13-16(15)22)23-18(6-2)20(24-17)25(9-11-26-3)10-12-27-4/h7-8,13H,5-6,9-12H2,1-4H3
InChiKey: ZFCBUMWIIUHNTP-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	corticotropin releasing hormone receptor 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	IPR001879,Hormone receptor, extracellular,domain-containing	Get druggable targets OG5_130760	All targets in OG5_130760
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_130760	All targets in OG5_130760
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	Get druggable targets OG5_130760	All targets in OG5_130760
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	Get druggable targets OG5_130760	All targets in OG5_130760
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	Get druggable targets OG5_130760	All targets in OG5_130760

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Loa Loa (eye worm)	pigment dispersing factor receptor c	corticotropin releasing hormone receptor 1	444 aa	445 aa	25.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	cpg binding protein	0.0032	0.0183	0.0474
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0138	0.0974	0.2515
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0388	0.1518
Schistosoma mansoni	cpg binding protein	0.0032	0.0183	0.0183
Leishmania major	dihydroorotate dehydrogenase	0.1343	1	1
Echinococcus multilocularis	dihydropyrimidine dehydrogenase (NADP+)	0.0524	0.387	1
Brugia malayi	hypothetical protein	0.0036	0.0212	0.0211
Trypanosoma cruzi	dihydroorotate dehydrogenase, putative	0.0524	0.387	0.387
Mycobacterium leprae	Probable dihydroorotate dehydrogenase PyrD	0.1343	1	0.5
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.0524	0.387	1
Echinococcus granulosus	CCR4 NOT transcription complex subunit 6	0.0008	0.0001	0.0003
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0036	0.0212	0.0548
Schistosoma mansoni	hypothetical protein	0.0036	0.0212	0.0212
Schistosoma mansoni	smad1 5 8 and	0.0008	0.0004	0.0004
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0038	0.0228	0.0227
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0138	0.0974	0.0974
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0237	0.1715	0.4432
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0051	0.0329	0.0849
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0138	0.0974	0.2515
Echinococcus granulosus	dihydropyrimidine dehydrogenase NADP	0.0524	0.387	1
Brugia malayi	mbt repeat family protein	0.0052	0.0334	0.0333
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0334	0.1306
Schistosoma mansoni	ap endonuclease	0.0038	0.0228	0.0228
Brugia malayi	F/Y-rich N-terminus family protein	0.0009	0.0013	0.0012
Brugia malayi	Latrophilin receptor protein 2	0.0051	0.0329	0.0328
Echinococcus multilocularis	dihydropyrimidine dehydrogenase (NADP+)	0.0524	0.387	1
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.0524	0.387	1
Echinococcus multilocularis	smad	0.0008	0.0004	0.0011
Echinococcus multilocularis	GPCR, family 2	0.0051	0.0329	0.0849
Echinococcus granulosus	mothers against decapentaplegic 5	0.0008	0.0004	0.0011
Echinococcus granulosus	smad	0.0008	0.0004	0.0011
Trichomonas vaginalis	dihydropyrimidine dehydrogenase, putative	0.0524	0.387	1
Echinococcus granulosus	histone acetyltransferase MYST2	0.0059	0.0388	0.1002
Schistosoma mansoni	dihydroorotate dehydrogenase	0.1343	1	1
Echinococcus multilocularis	neutral sphingomyelinase	0.0008	0.0001	0.0003
Schistosoma mansoni	sex comb on midleg homolog	0.0052	0.0334	0.0334
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.0524	0.387	1
Brugia malayi	Smad1	0.0008	0.0004	0.0003
Echinococcus granulosus	Smad4	0.0008	0.0004	0.0011
Loa Loa (eye worm)	glutaminase	0.0299	0.2179	0.8554
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0038	0.0228	0.0587
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0138	0.0974	0.2515
Trypanosoma cruzi	dihydroorotate dehydrogenase, putative	0.1343	1	1
Brugia malayi	MH1 domain containing protein	0.0008	0.0004	0.0003
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0036	0.0212	0.0548
Wolbachia endosymbiont of Brugia malayi	dihydroorotate dehydrogenase 2	0.1343	1	1
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0008	0.0004	0.0004
Brugia malayi	C2-HC type zinc finger protein C.e-MyT1	0.0059	0.0388	0.0387
Echinococcus granulosus	SAM and MBT domain containing protein	0.0052	0.0334	0.0862
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0008	0.0004	0.0011
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0009	0.0014	0.0036
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0138	0.0974	0.382
Schistosoma mansoni	ap endonuclease	0.0038	0.0228	0.0228
Mycobacterium ulcerans	dihydroorotate dehydrogenase 2	0.1343	1	1
Schistosoma mansoni	smad1 5 8 and	0.0008	0.0004	0.0004
Schistosoma mansoni	hypothetical protein	0.0324	0.2372	0.2372
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0138	0.0974	0.0974
Loa Loa (eye worm)	histone methyltransferase	0.0009	0.0014	0.005
Echinococcus granulosus	suppression of tumorigenicity 18 protein	0.0059	0.0388	0.1002
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0038	0.0228	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0348	0.2547	0.2546
Toxoplasma gondii	dihydroorotate dehydrogenase reveal, putative	0.1343	1	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0111	0.0775	0.0774
Brugia malayi	MH2 domain containing protein	0.0008	0.0004	0.0003
Loa Loa (eye worm)	MH2 domain-containing protein	0.0008	0.0004	0.0013
Schistosoma mansoni	cpg binding protein	0.003	0.0171	0.0171
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0162	0.116	0.4553
Echinococcus granulosus	neutral sphingomyelinase	0.0008	0.0001	0.0003
Brugia malayi	exodeoxyribonuclease III family protein	0.0038	0.0228	0.0227
Schistosoma mansoni	hypothetical protein	0.0051	0.0329	0.0329
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0038	0.0228	0.0227
Echinococcus multilocularis	traf and tnf receptor associated protein	0.0008	0.0001	0.0003
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0138	0.0974	0.2515
Echinococcus multilocularis	endonuclease exonuclease phosphatase	0.0213	0.1538	0.3974
Brugia malayi	Zinc finger, C2H2 type family protein	0.0524	0.387	0.387
Trypanosoma cruzi	dihydroorotate dehydrogenase, putative	0.1343	1	1
Brugia malayi	glutaminase DH11.1	0.0299	0.2179	0.2178
Echinococcus granulosus	synaptojanin 1	0.0008	0.0001	0.0003
Echinococcus multilocularis	histone acetyltransferase MYST2	0.0059	0.0388	0.1002
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.0524	0.387	1
Entamoeba histolytica	hypothetical protein	0.0036	0.0212	0.0545
Schistosoma mansoni	synaptojanin	0.0008	0.0001	0.0001
Echinococcus multilocularis	geminin	0.0349	0.2555	0.6601
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0008	0.0004	0.0011
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0038	0.0228	0.0227
Echinococcus granulosus	polycomb protein SCMH1	0.0052	0.0334	0.0862
Plasmodium vivax	dihydroorotate dehydrogenase, mitochondrial precursor, putative	0.1343	1	1
Echinococcus granulosus	inositol polyphosphate 5 phosphatase OCRL 1	0.0008	0.0001	0.0003
Loa Loa (eye worm)	transcription factor SMAD2	0.0119	0.0835	0.3274
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0038	0.0228	0.0227
Entamoeba histolytica	dihydropyrimidine dehydrogenase, putative	0.0524	0.387	1
Schistosoma mansoni	smad1 5 8 and	0.0008	0.0004	0.0004
Echinococcus granulosus	endonuclease exonuclease phosphatase	0.0213	0.1538	0.3974
Loa Loa (eye worm)	hypothetical protein	0.0111	0.0775	0.3041
Echinococcus multilocularis	suppression of tumorigenicity 18 protein	0.0059	0.0388	0.1002
Schistosoma mansoni	myelin transcription factor 1 myt1	0.0059	0.0388	0.0388
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0051	0.0329	0.0849
Loa Loa (eye worm)	MH1 domain-containing protein	0.0008	0.0004	0.0013
Echinococcus multilocularis	Smad4	0.0008	0.0004	0.0011
Brugia malayi	MH2 domain containing protein	0.0008	0.0004	0.0003
Echinococcus granulosus	cpg binding protein	0.0032	0.0183	0.0474
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0162	0.116	0.1159
Brugia malayi	MH1 domain containing protein	0.0008	0.0004	0.0003
Schistosoma mansoni	scm-relatedprotein containing 4 mbt domains (sfmbt)	0.0052	0.0334	0.0334
Schistosoma mansoni	carbon catabolite repressor protein	0.0008	0.0001	0.0001
Mycobacterium tuberculosis	Probable dihydroorotate dehydrogenase PyrD	0.1343	1	1
Schistosoma mansoni	cript-related	0.0008	0.0001	0.0001
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0038	0.0228	0.0227
Loa Loa (eye worm)	hypothetical protein	0.0348	0.2547	1
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0038	0.0228	1
Schistosoma mansoni	Smad4	0.0008	0.0004	0.0004
Echinococcus granulosus	dihydropyrimidine dehydrogenase NADP	0.0524	0.387	1
Schistosoma mansoni	smad	0.0008	0.0004	0.0004
Schistosoma mansoni	synaptojanin	0.0008	0.0001	0.0001
Schistosoma mansoni	hypothetical protein	0.0111	0.0775	0.0775
Entamoeba histolytica	hypothetical protein	0.0036	0.0212	0.0545
Brugia malayi	MH2 domain containing protein	0.0119	0.0835	0.0834
Schistosoma mansoni	hypothetical protein	0.0051	0.0329	0.0329
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0051	0.0329	0.0328
Schistosoma mansoni	glutaminase	0.0299	0.2179	0.2179
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0138	0.0974	0.0973
Trichomonas vaginalis	ap endonuclease, putative	0.0038	0.0228	0.0587
Loa Loa (eye worm)	mbt repeat family protein	0.0052	0.0334	0.1306
Brugia malayi	mbt repeat family protein	0.0052	0.0334	0.0333
Onchocerca volvulus		0.003	0.0171	0.5094
Schistosoma mansoni	transcription factor LCR-F1	0.0036	0.0212	0.0212
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0064	0.0425	0.0425
Trichomonas vaginalis	ap endonuclease, putative	0.0038	0.0228	0.0587
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0038	0.0228	0.0892
Loa Loa (eye worm)	MH2 domain-containing protein	0.0119	0.0835	0.3274
Onchocerca volvulus		0.0052	0.0334	1
Loa Loa (eye worm)	MBCTL1	0.0059	0.0388	0.1518
Plasmodium falciparum	dihydroorotate dehydrogenase	0.1343	1	1
Onchocerca volvulus	Polycomb protein Sfmbt homolog	0.0052	0.0334	1
Echinococcus granulosus	traf and tnf receptor associated protein	0.0008	0.0001	0.0003
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0237	0.1715	0.4432
Brugia malayi	CXXC zinc finger family protein	0.003	0.0171	0.0169
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0057	0.0373	0.0372
Schistosoma mansoni	hypothetical protein	0.0349	0.2555	0.2555
Schistosoma mansoni	nocturnin	0.0008	0.0001	0.0001
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0038	0.0228	0.059
Mycobacterium ulcerans	glutaminase	0.0299	0.2179	0.1996
Echinococcus multilocularis	CCR4 NOT transcription complex subunit 6	0.0008	0.0001	0.0003
Loa Loa (eye worm)	CXXC zinc finger family protein	0.003	0.0171	0.0666
Loa Loa (eye worm)	glutaminase 2	0.0299	0.2179	0.8554
Brugia malayi	Dihydroorotate dehydrogenase, mitochondrial precursor, putative	0.1343	1	1
Trypanosoma brucei	dihydroorotate dehydrogenase (fumarate)	0.1343	1	1
Schistosoma mansoni	sex comb on midleg homolog	0.0052	0.0334	0.0334
Schistosoma mansoni	hypothetical protein	0.0349	0.2555	0.2555
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0009	0.0014	0.0036
Trichomonas vaginalis	glutaminase, putative	0.0299	0.2179	0.5628
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0038	0.0228	0.0227
Echinococcus granulosus	GPCR family 2	0.0051	0.0329	0.0849
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0038	0.0228	0.059
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0329	0.1286
Echinococcus multilocularis	inositol polyphosphate 5 phosphatase OCRL 1	0.0008	0.0001	0.0003
Entamoeba histolytica	hypothetical protein	0.0036	0.0212	0.0545
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0051	0.0329	0.1286
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0138	0.0974	0.0974
Schistosoma mansoni	cpg binding protein	0.0032	0.0183	0.0183
Toxoplasma gondii	exonuclease III APE	0.0038	0.0228	0.0227
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0038	0.0228	0.0227
Loa Loa (eye worm)	Smad1	0.0008	0.0004	0.0013
Echinococcus multilocularis	synaptojanin 1	0.0008	0.0001	0.0003
Schistosoma mansoni	ocrl type II inositol 5-phosphatase	0.0008	0.0001	0.0001
Schistosoma mansoni	neutral sphingomyelinase	0.0008	0.0001	0.0001
Echinococcus multilocularis	deoxyribonuclease 1 2	0.0008	0.0001	0.0003
Entamoeba histolytica	hypothetical protein	0.0036	0.0212	0.0545
Schistosoma mansoni	hypothetical protein	0.0051	0.0329	0.0329
Echinococcus granulosus	geminin	0.0349	0.2555	0.6601
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0008	0.0004	0.0011
Echinococcus multilocularis	SAM and MBT domain containing protein	0.0052	0.0334	0.0862
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.0524	0.387	1
Trypanosoma cruzi	dihydroorotate dehydrogenase (fumarate), putative	0.1343	1	1
Schistosoma mansoni	hypothetical protein	0.0051	0.0329	0.0329
Echinococcus multilocularis	polycomb protein SCMH1	0.0052	0.0334	0.0862

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 128 nM	Displacement of [125I]-sauvagine from human CRF-1 receptor expressed in human IMR-32 cells after 2 hrs by scintillation counting	ChEMBL.	21618986

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: CHEMBL1807026

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 1031231