TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 384.808 | Formula: C17H19ClF2N4O2
H donors: 1 H acceptors: 2 LogP: 3.81 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: FC(Oc1cc(C)c(c(n1)C)Nc1nc(Cl)cn(c1=O)[C@@H](C1CC1)C)F
InChi: 1S/C17H19ClF2N4O2/c1-8-6-13(26-17(19)20)21-9(2)14(8)23-15-16(25)24(7-12(18)22-15)10(3)11-4-5-11/h6-7,10-11,17H,4-5H2,1-3H3,(H,22,23)/t10-/m1/s1
InChiKey: YTZHDYJRNDWJEJ-SNVBAGLBSA-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
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
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

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 factor receptor 1	415 aa	394 aa	27.7 %
Onchocerca volvulus		Corticotropin releasing factor receptor 1	415 aa	401 aa	30.2 %
Onchocerca volvulus	Pseudouridine-5 prime-monophosphatase homolog	Corticotropin releasing factor receptor 1	415 aa	401 aa	27.2 %
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
Loa Loa (eye worm)	hypothetical protein	0.0234	0.7756	0.7746
Brugia malayi	Calcitonin receptor-like protein seb-1	0.011	0.3247	0.3103
Schistosoma mansoni	bromodomain containing protein	0.0068	0.1707	0.5754
Echinococcus granulosus	GPCR family 2	0.0035	0.0505	0.0651
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0064	0.1567	0.2021
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.0906	0.1168
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0059	0.1384	0.5
Echinococcus granulosus	survival motor neuron protein 1	0.0234	0.7756	1
Schistosoma mansoni	hypothetical protein	0.0022	0.0041	0.0139
Echinococcus granulosus	fetal alzheimer antigen falz	0.0024	0.0116	0.0149
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0059	0.1384	0.5
Onchocerca volvulus		0.0048	0.0973	0.0925
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0024	0.0116	0.0391
Schistosoma mansoni	survival motor neuron protein	0.0048	0.0973	0.328
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0102	0.2967	1
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0901	0.0863
Loa Loa (eye worm)	hypothetical protein	0.0047	0.096	0.0923
Loa Loa (eye worm)	hypothetical protein	0.0075	0.1978	0.1944
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0035	0.0505	0.0303
Brugia malayi	hypothetical protein	0.0234	0.7756	0.7708
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0059	0.1384	0.1785
Plasmodium vivax	SET domain protein, putative	0.0029	0.0294	0.5
Loa Loa (eye worm)	hypothetical protein	0.0068	0.1724	0.1689
Echinococcus multilocularis	Alpha N acetylgalactosaminidase	0.0102	0.2967	0.3825
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0029	0.0294	0.0379
Brugia malayi	Pre-SET motif family protein	0.0202	0.6616	0.6544
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0046	0.0906	0.0868
Brugia malayi	Melibiase family protein	0.0068	0.1724	0.1548
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.0024	0.0116	0.0149
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0906	0.3053
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0059	0.1384	0.5
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0505	0.0465
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0068	0.1724	0.581
Trichomonas vaginalis	set domain proteins, putative	0.023	0.7636	1
Brugia malayi	Bromodomain containing protein	0.0041	0.0731	0.0534
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0038	0.0639	0.0824
Toxoplasma gondii	melibiase subfamily protein	0.0102	0.2967	1
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0202	0.6616	0.6602
Brugia malayi	latrophilin 2 splice variant baaae	0.0075	0.1978	0.1807
Loa Loa (eye worm)	hypothetical protein	0.0076	0.1998	0.1965
Echinococcus multilocularis	survival motor neuron protein 1	0.0234	0.7756	1
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0827	0.0789
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0047	0.096	0.3236
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0059	0.1384	0.5
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.022	0.7258	0.9358
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0047	0.096	0.1238
Echinococcus granulosus	Alpha N acetylgalactosaminidase	0.0102	0.2967	0.3825
Schistosoma mansoni	hypothetical protein	0.0048	0.0973	0.328
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0048	0.0973	0.0781
Schistosoma mansoni	hypothetical protein	0.0035	0.0505	0.1701
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0028	0.0255	0.0329
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0102	0.2967	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0906	0.3053
Schistosoma mansoni	hypothetical protein	0.0075	0.1978	0.6665
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0064	0.1567	0.2021
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0029	0.0294	0.0991
Schistosoma mansoni	hypothetical protein	0.0035	0.0505	0.1701
Echinococcus multilocularis	Glycoside hydrolase, family 27	0.0102	0.2967	0.3825
Echinococcus multilocularis	GPCR, family 2	0.0035	0.0505	0.0651
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0035	0.0505	0.0651
Schistosoma mansoni	aldehyde dehydrogenase	0.0059	0.1384	0.4665
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.022	0.7258	0.9358
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.0906	0.1168
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0102	0.2967	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.0906	0.1168
Onchocerca volvulus		0.023	0.7636	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0046	0.0906	0.0712
Loa Loa (eye worm)	hypothetical protein	0.0295	1	1
Brugia malayi	Bromodomain containing protein	0.008	0.2165	0.1998
Schistosoma mansoni	aldehyde dehydrogenase	0.0059	0.1384	0.4665
Brugia malayi	Pre-SET motif family protein	0.0029	0.0294	0.0087
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0035	0.0505	0.0465
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0906	0.3053
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0102	0.2967	1
Brugia malayi	Latrophilin receptor protein 2	0.0035	0.0505	0.0303
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0047	0.096	0.3236
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0035	0.0505	0.0651
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.0906	0.1168
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0029	0.0294	0.0991
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0038	0.0639	0.0824
Schistosoma mansoni	hypothetical protein	0.0035	0.0505	0.1701
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.011	0.3247	0.3219
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0068	0.1724	0.581
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0059	0.1384	0.5
Schistosoma mansoni	hypothetical protein	0.0035	0.0505	0.1701
Echinococcus granulosus	histone lysine methyltransferase setb	0.0047	0.096	0.1238
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0734	0.0696
Toxoplasma gondii	aldehyde dehydrogenase	0.0059	0.1384	0.4078
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0059	0.1384	0.1785

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 2.1 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: CHEMBL1086181

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1127188