TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 361.869 | Formula: C18H24ClN5O
H donors: 1 H acceptors: 2 LogP: 3.01 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: Clc1cn([C@@H](C2CC2)C)c(=O)c(n1)Nc1cc(C)c(nc1C)N(C)C
InChi: 1S/C18H24ClN5O/c1-10-8-14(11(2)20-17(10)23(4)5)21-16-18(25)24(9-15(19)22-16)12(3)13-6-7-13/h8-9,12-13H,6-7H2,1-5H3,(H,21,22)/t12-/m1/s1
InChiKey: WFAWSQOYHNWGQF-GFCCVEGCSA-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
Rattus norvegicus	Corticotropin releasing factor 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
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	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 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
Onchocerca volvulus	Pseudouridine-5 prime-monophosphatase homolog	Corticotropin releasing factor receptor 1	415 aa	401 aa	27.2 %
Loa Loa (eye worm)	pigment dispersing factor receptor c	Corticotropin releasing factor receptor 1	415 aa	394 aa	27.7 %
Onchocerca volvulus		Corticotropin releasing factor receptor 1	415 aa	401 aa	30.2 %
Loa Loa (eye worm)	hypothetical protein	Corticotropin releasing factor receptor 1	415 aa	359 aa	21.4 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	bromodomain containing protein	0.0066	0.1534	0.1512
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0028	0.0393	0.0468
Loa Loa (eye worm)	intermediate filament protein	0.0028	0.0393	0.0468
Mycobacterium ulcerans	extragenic suppressor protein SuhB	0.0038	0.0707	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0337	0.0401
Schistosoma mansoni	inositol monophosphatase	0.0038	0.0707	0.0682
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0026	0.0337	0.0311
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0021	0.018	0.0154
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0147	0.3964	0.3914
Echinococcus multilocularis	musashi	0.0028	0.0393	0.0314
Schistosoma mansoni	acetylcholinesterase	0.0026	0.0337	0.0311
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0109	0.283	0.3364
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.0023	0.0254	0.0174
Schistosoma mansoni	lamin	0.0028	0.0393	0.0368
Echinococcus granulosus	acetylcholinesterase	0.0155	0.4229	0.4182
Trypanosoma brucei	DNA polymerase IV, putative	0.0021	0.018	0.1547
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0037	0.0675	0.0598
Leishmania major	DNA polymerase eta, putative	0.0049	0.1017	1
Echinococcus multilocularis	dna polymerase kappa	0.0021	0.018	0.0099
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0026	0.0337	0.0258
Schistosoma mansoni	hypothetical protein	0.0022	0.0194	0.0168
Brugia malayi	Carboxylesterase family protein	0.0026	0.0337	0.0401
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.018	0.1547
Schistosoma mansoni	hypothetical protein	0.0074	0.1791	0.1769
Brugia malayi	PHD-finger family protein	0.0026	0.0329	0.0391
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0021	0.018	0.1547
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0147	0.3964	0.3914
Leishmania major	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0038	0.0707	0.6868
Schistosoma mansoni	gliotactin	0.0026	0.0337	0.0311
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0062	0.1422	0.1351
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.018	0.1547
Echinococcus granulosus	GPCR family 2	0.0034	0.0585	0.0507
Brugia malayi	Carboxylesterase family protein	0.0155	0.4229	0.5028
Loa Loa (eye worm)	inositol-1	0.0038	0.0707	0.084
Leishmania major	DNA polymerase eta, putative	0.0034	0.0579	0.5584
Schistosoma mansoni	inositol monophosphatase	0.0038	0.0707	0.0682
Echinococcus granulosus	BC026374 protein S09 family	0.0026	0.0337	0.0258
Echinococcus multilocularis	lamin	0.0028	0.0393	0.0314
Echinococcus granulosus	para nitrobenzyl esterase	0.0026	0.0337	0.0258
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0337	0.0401
Wolbachia endosymbiont of Brugia malayi	fructose-1,6-bisphosphatase	0.0038	0.0707	0.5
Brugia malayi	intermediate filament protein	0.0028	0.0393	0.0468
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0034	0.0585	0.0695
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0034	0.0585	0.0507
Echinococcus granulosus	inositol monophosphatase 1	0.0038	0.0707	0.063
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.018	0.1547
Trypanosoma brucei	DNA polymerase IV, putative	0.0021	0.018	0.1547
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0337	0.0401
Mycobacterium ulcerans	carboxylesterase, LipT	0.0026	0.0337	0.2991
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0337	0.0401
Echinococcus granulosus	dna polymerase eta	0.0049	0.1017	0.0942
Mycobacterium leprae	possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ).	0.0034	0.0585	0.5
Brugia malayi	Latrophilin receptor protein 2	0.0034	0.0585	0.0695
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.018	0.1547
Loa Loa (eye worm)	carboxylesterase	0.0026	0.0337	0.0401
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0337	0.0401
Brugia malayi	Carboxylesterase family protein	0.0026	0.0337	0.0401
Brugia malayi	Intermediate filament tail domain containing protein	0.0028	0.0393	0.0468
Brugia malayi	Bromodomain containing protein	0.0078	0.1903	0.2261
Trichomonas vaginalis	spcc417.12 protein, putative	0.0026	0.0337	0.2991
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0147	0.3964	0.3914
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0034	0.0585	0.0507
Loa Loa (eye worm)	acetylcholinesterase 1	0.0155	0.4229	0.5028
Echinococcus multilocularis	geminin	0.0347	1	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0074	0.1791	0.2129
Schistosoma mansoni	methyl-cpg binding protein mbd	0.0018	0.0082	0.0055
Schistosoma mansoni	hypothetical protein	0.0034	0.0585	0.056
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0147	0.3964	0.4712
Echinococcus granulosus	lamin	0.0028	0.0393	0.0314
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.022	0.6168	0.6136
Echinococcus multilocularis	GPCR, family 2	0.0034	0.0585	0.0507
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0337	0.0401
Brugia malayi	MH2 domain containing protein	0.0124	0.3297	0.3919
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0034	0.0585	0.0695
Echinococcus multilocularis	neuroligin	0.0026	0.0337	0.0258
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0023	0.0254	0.0228
Schistosoma mansoni	methyl-cpg binding protein mbd	0.0018	0.0082	0.0055
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0021	0.018	0.1547
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.018	0.1547
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0082	0.0097
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0037	0.0675	0.0598
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0155	0.4229	0.4214
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.018	0.1547
Toxoplasma gondii	inositol(myo)-1(or 4)-monophosphatase 2, putative	0.0038	0.0707	1
Loa Loa (eye worm)	hypothetical protein	0.0155	0.4229	0.5028
Giardia lamblia	DINP protein human, muc B family	0.0021	0.018	0.5
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0021	0.018	0.1547
Schistosoma mansoni	intermediate filament proteins	0.0028	0.0393	0.0368
Loa Loa (eye worm)	carboxylesterase	0.0026	0.0337	0.0401
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0147	0.3964	0.4712
Schistosoma mansoni	hypothetical protein	0.0034	0.0585	0.056
Echinococcus multilocularis	acetylcholinesterase	0.0155	0.4229	0.4182
Echinococcus granulosus	neuroligin	0.0026	0.0337	0.0258
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0585	0.0695
Brugia malayi	Carboxylesterase family protein	0.0026	0.0337	0.0401
Mycobacterium tuberculosis	Inositol-1-monophosphatase SuhB	0.0034	0.0585	1
Loa Loa (eye worm)	carboxylesterase	0.0155	0.4229	0.5028
Schistosoma mansoni	DNA polymerase eta	0.0049	0.1017	0.0992
Echinococcus granulosus	intermediate filament protein	0.0028	0.0393	0.0314
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0062	0.1422	0.1351
Brugia malayi	ImpB/MucB/SamB family protein	0.0049	0.1017	0.1208
Onchocerca volvulus		0.0028	0.0393	1
Echinococcus multilocularis	para nitrobenzyl esterase	0.0026	0.0337	0.0258
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0021	0.018	0.1547
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0026	0.0337	0.3889
Brugia malayi	ImpB/MucB/SamB family protein	0.0021	0.018	0.0214
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0147	0.3964	0.3914
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0147	0.3964	0.3947
Schistosoma mansoni	hypothetical protein	0.0347	1	1
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0026	0.0337	0.0258
Echinococcus granulosus	acetylcholinesterase	0.0155	0.4229	0.4182
Echinococcus granulosus	carboxylesterase 5A	0.0155	0.4229	0.4182
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0038	0.0707	1
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0026	0.0337	0.2991
Trypanosoma brucei	DNA polymerase eta, putative	0.0049	0.1017	1
Brugia malayi	hypothetical protein	0.0026	0.0337	0.0401
Trichomonas vaginalis	inositol monophosphatase, putative	0.0038	0.0707	1
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0393	0.0468
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0026	0.0337	0.0311
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0826	0.0982
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0021	0.018	0.0214
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0109	0.283	0.3364
Loa Loa (eye worm)	hypothetical protein	0.0155	0.4229	0.5028
Echinococcus multilocularis	zinc finger protein	0.002	0.0161	0.008
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0026	0.0337	0.3889
Echinococcus granulosus	zinc finger protein	0.002	0.0161	0.008
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0026	0.0337	0.0311
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0886	0.1053
Loa Loa (eye worm)	PHD-finger family protein	0.0022	0.0194	0.0231
Trypanosoma cruzi	DNA polymerase eta, putative	0.0034	0.0579	0.5584
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0038	0.0707	0.6868
Trypanosoma brucei	unspecified product	0.0021	0.018	0.1547
Schistosoma mansoni	hypothetical protein	0.0347	1	1
Schistosoma mansoni	zinc finger protein	0.002	0.0161	0.0135
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0026	0.0337	0.0258
Echinococcus granulosus	fetal alzheimer antigen falz	0.0023	0.0254	0.0174
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0018	0.0082	0.0055
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.022	0.6168	0.6136
Onchocerca volvulus		0.0028	0.0393	1
Brugia malayi	Bromodomain containing protein	0.004	0.0749	0.0891
Loa Loa (eye worm)	hypothetical protein	0.0074	0.1791	0.2129
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.018	0.1547
Schistosoma mansoni	BC026374 protein (S09 family)	0.0026	0.0337	0.0311
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0147	0.3964	0.3947
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0147	0.3964	0.3947
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0038	0.0707	0.6868
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.018	0.1547
Loa Loa (eye worm)	hypothetical protein	0.0074	0.1768	0.2102
Loa Loa (eye worm)	hypothetical protein	0.0294	0.8413	1
Trypanosoma cruzi	DNA polymerase eta, putative	0.0049	0.1017	1
Echinococcus multilocularis	acetylcholinesterase	0.0155	0.4229	0.4182
Loa Loa (eye worm)	hypothetical protein	0.004	0.0752	0.0893
Echinococcus granulosus	dna polymerase kappa	0.0021	0.018	0.0099
Loa Loa (eye worm)	bromodomain containing protein	0.0018	0.0101	0.012
Schistosoma mansoni	lamin	0.0028	0.0393	0.0368
Schistosoma mansoni	hypothetical protein	0.0034	0.0585	0.056
Brugia malayi	Carboxylesterase family protein	0.0026	0.0337	0.0401
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0021	0.018	0.1547
Echinococcus multilocularis	dna polymerase eta	0.0049	0.1017	0.0942
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0026	0.0337	0.0311
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.018	0.1547
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0021	0.018	0.0154
Trypanosoma brucei	inositol-1(or 4)-monophosphatase 1, putative	0.0038	0.0707	0.6868
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0294	0.8413	1
Loa Loa (eye worm)	transcription factor SMAD2	0.0124	0.3297	0.3919
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0337	0.0401
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0021	0.018	0.0099
Echinococcus granulosus	lamin dm0	0.0028	0.0393	0.0314
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0038	0.0707	1
Entamoeba histolytica	myo-inositol monophosphatase, putative	0.0038	0.0707	1
Brugia malayi	Inositol-1	0.0038	0.0707	0.084
Loa Loa (eye worm)	hypothetical protein	0.0049	0.1017	0.1208
Leishmania major	DNA polymerase kappa, putative	0.0021	0.018	0.1547
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0018	0.0082	0.0055
Echinococcus multilocularis	carboxylesterase 5A	0.0155	0.4229	0.4182
Echinococcus multilocularis	inositol monophosphatase 1	0.0038	0.0707	0.063
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0378	0.0449
Trypanosoma brucei	DNA polymerase IV, putative	0.0021	0.018	0.1547
Brugia malayi	Carboxylesterase family protein	0.0155	0.4229	0.5028
Schistosoma mansoni	hypothetical protein	0.0034	0.0585	0.056
Echinococcus multilocularis	lamin dm0	0.0028	0.0393	0.0314
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.018	0.1547
Loa Loa (eye worm)	MH2 domain-containing protein	0.0124	0.3297	0.3919
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0021	0.018	0.0099
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0026	0.0337	0.3889

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.68 nM	Displacement of [125I]Tyr-ovine-CRF from CRF1 receptor in rat frontal cortex homogenate by gamma counting	ChEMBL.	20176478

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: CHEMBL1084423

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 1111853