TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 463.575 | Formula: C25H33N7O2
H donors: 4 H acceptors: 5 LogP: 3.81 Rotable bonds: 11
Rule of 5 violations (Lipinski): 1
SMILES: CCCCNc1ncc(c(n1)N[C@@H]1CC[C@H](CC1)O)C(=O)NCc1ccc(cc1)n1cncc1
InChi: 1S/C25H33N7O2/c1-2-3-12-27-25-29-16-22(23(31-25)30-19-6-10-21(33)11-7-19)24(34)28-15-18-4-8-20(9-5-18)32-14-13-26-17-32/h4-5,8-9,13-14,16-17,19,21,33H,2-3,6-7,10-12,15H2,1H3,(H,28,34)(H2,27,29,30,31)/t19-,21-
InChiKey: NPVXOWLPOFYACO-XUTJKUGGSA-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	AXL receptor tyrosine kinase	Starlite/ChEMBL	References
Homo sapiens	TYRO3 protein tyrosine kinase	Starlite/ChEMBL	References
Homo sapiens	MER proto-oncogene, tyrosine kinase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	IPR008957,Fibronectin, type III-like fold,domain-containing	Get druggable targets OG5_132328	All targets in OG5_132328

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	CAMK/MLCK protein kinase	0.0021	0.0973	0.0962
Echinococcus multilocularis	transmembrane protease serine 3	0.0077	1	1
Schistosoma mansoni	cell adhesion molecule	0.0021	0.0973	0.0615
Echinococcus granulosus	neurotracting:lsamp:neurotrimin:obcam	0.0015	0.0012	0.0012
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0021	0.0973	0.0973
Schistosoma mansoni	cercarial elastase (S01 family)	0.0077	1	1
Echinococcus multilocularis	insulin growth factor 1 receptor beta	0.0018	0.0448	0.0448
Echinococcus multilocularis	glycoprotein Antigen 5	0.0077	1	1
Loa Loa (eye worm)	trypsin family protein	0.0077	1	1
Echinococcus multilocularis	contactin neuroglian septate junction protein	0.0021	0.0973	0.0973
Schistosoma mansoni	nephrin	0.0021	0.0973	0.0615
Echinococcus granulosus	glycoprotein Antigen 5	0.0077	1	1
Echinococcus granulosus	roundabout 2	0.0032	0.2786	0.2786
Loa Loa (eye worm)	hypothetical protein	0.0077	1	1
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0021	0.0973	0.0615
Schistosoma mansoni	cercarial elastase (S01 family)	0.0077	1	1
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0021	0.0973	0.0973
Echinococcus multilocularis	roundabout 2	0.0021	0.0973	0.0973
Schistosoma mansoni	cercarial elastase (S01 family)	0.0077	1	1
Loa Loa (eye worm)	TK/KIN16 protein kinase	0.0019	0.0658	0.0646
Brugia malayi	Fibronectin type III domain containing protein	0.0025	0.1616	0.1284
Echinococcus multilocularis	roundabout 2	0.0021	0.0973	0.0973
Schistosoma mansoni	cell adhesion molecule	0.0021	0.0973	0.0615
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0017	0.0394	0.0382
Echinococcus granulosus	Down syndrome cell adhesion molecule	0.0017	0.0394	0.0394
Schistosoma mansoni	nephrin	0.0028	0.2195	0.1886
Schistosoma mansoni	cercarial elastase (S01 family)	0.0077	1	1
Echinococcus multilocularis	roundabout 2	0.0032	0.2786	0.2786
Loa Loa (eye worm)	hypothetical protein	0.0077	1	1
Echinococcus multilocularis	Down syndrome cell adhesion molecule	0.0017	0.0394	0.0394
Schistosoma mansoni	cercarial elastase (S01 family)	0.0077	1	1
Loa Loa (eye worm)	hypothetical protein	0.0077	1	1
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0077	1	1
Loa Loa (eye worm)	CAMK/MLCK protein kinase	0.0017	0.0382	0.037
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0017	0.0382	0.037
Loa Loa (eye worm)	CAMK protein kinase	0.0017	0.0382	0.037
Schistosoma mansoni	hypothetical protein	0.0077	1	1
Echinococcus granulosus	neuroglian	0.0021	0.0973	0.0973
Loa Loa (eye worm)	hypothetical protein	0.0077	1	1
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0077	1	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0591	0.058
Schistosoma mansoni	cercarial elastase (S01 family)	0.0077	1	1
Loa Loa (eye worm)	hypothetical protein	0.0025	0.1616	0.1606
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0021	0.0973	0.0962
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0382	0.037
Echinococcus granulosus	Mastin	0.0077	1	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.0077	1	1
Echinococcus granulosus	enteropeptidase	0.0077	1	1
Loa Loa (eye worm)	hypothetical protein	0.0025	0.1616	0.1606
Schistosoma mansoni	cercarial elastase (S01 family)	0.0077	1	1
Echinococcus granulosus	titin	0.0017	0.0382	0.0382
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0021	0.0973	0.0615
Echinococcus multilocularis	enteropeptidase	0.0077	1	1
Mycobacterium ulcerans	hypothetical protein	0.0077	1	0.5
Echinococcus multilocularis	Peptidase S1 S6, chymotrypsin Hap	0.0077	1	1
Onchocerca volvulus		0.0077	1	1
Loa Loa (eye worm)	hypothetical protein	0.0077	1	1
Brugia malayi	Chymotrypsin-like protease CTRL-1 precursor	0.0077	1	1
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0077	1	1
Echinococcus granulosus	subfamily S1A unassigned peptidase S01 family	0.0077	1	1
Echinococcus multilocularis	subfamily S1A unassigned peptidase (S01 family)	0.0077	1	1
Brugia malayi	Trypsin-like protease protein 5	0.0077	1	1
Brugia malayi	hypothetical protein	0.0025	0.1616	0.1284
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0021	0.0973	0.0615
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0382	0.037
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0017	0.0382	0.0382
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0019	0.0658	0.0287
Echinococcus multilocularis	neuroglian	0.0021	0.0973	0.0973
Brugia malayi	Trypsin family protein	0.0077	1	1
Echinococcus granulosus	roundabout 2	0.0021	0.0973	0.0973
Schistosoma mansoni	cercarial elastase (S01 family)	0.0077	1	1
Echinococcus granulosus	nephrin	0.0017	0.0382	0.0382
Echinococcus granulosus	Peptidase S1 S6 chymotrypsin Hap	0.0077	1	1
Schistosoma mansoni	hypothetical protein	0.0077	1	1
Echinococcus granulosus	contactin	0.0021	0.0973	0.0973
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0973	0.0962
Echinococcus multilocularis	transfer RNA-Phe	0.0017	0.0382	0.0382
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0077	1	1
Onchocerca volvulus		0.0077	1	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.0077	1	1
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0021	0.0973	0.0973
Onchocerca volvulus		0.0077	1	1
Schistosoma mansoni	cell adhesion molecule	0.0028	0.2208	0.1898
Brugia malayi	hypothetical protein	0.0077	1	1
Onchocerca volvulus		0.0077	1	1
Echinococcus multilocularis	Mastin	0.0077	1	1
Onchocerca volvulus		0.0077	1	1
Loa Loa (eye worm)	hypothetical protein	0.0077	1	1
Echinococcus granulosus	roundabout 2	0.0021	0.0973	0.0973
Echinococcus granulosus	insulin growth factor 1 receptor beta	0.0018	0.0448	0.0448
Schistosoma mansoni	ephrin receptor	0.0018	0.0448	0.0069
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0017	0.0382	0.037
Loa Loa (eye worm)	projectin	0.0017	0.0382	0.037
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0021	0.0973	0.0615
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0077	1	1
Echinococcus granulosus	transmembrane protease serine 3	0.0077	1	1
Echinococcus multilocularis	titin	0.0017	0.0382	0.0382
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0017	0.0394	0.0013
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0025	0.1616	0.1284
Loa Loa (eye worm)	hypothetical protein	0.0077	1	1
Schistosoma mansoni	neuroglian	0.0021	0.0973	0.0615
Loa Loa (eye worm)	hypothetical protein	0.0025	0.1616	0.1606
Schistosoma mansoni	cercarial elastase (S01 family)	0.0077	1	1
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0077	1	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0591	0.058
Schistosoma mansoni	aminopeptidase PILS (M01 family)	0.0077	1	1
Onchocerca volvulus		0.0077	1	1
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0077	1	1
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0017	0.0382	0.037
Echinococcus granulosus	titin	0.0017	0.0382	0.0382
Brugia malayi	Trypsin family protein	0.0077	1	1
Echinococcus multilocularis	receptor type tyrosine protein phosphatase F	0.0021	0.0973	0.0973
Brugia malayi	Trypsin family protein	0.0077	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
F (ADMET)	= 14 %	Oral bioavailability in mouse at 3 mg/kg	ChEMBL.	24219778
IC50 (binding)	= 22 nM	Inhibition of Mer kinase phosphorylation in human 697 B-ALL cells after 1 hr by Western blot analysis	ChEMBL.	24219778
IC50 (binding)	= 0.0043 uM	Inhibition of Mer kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay	ChEMBL.	24219778
IC50 (binding)	= 0.25 uM	Inhibition of Tyro-3 kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay	ChEMBL.	24219778
IC50 (binding)	= 0.36 uM	Inhibition of Axl kinase (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay	ChEMBL.	24219778
Inhibition (binding)		Inhibition of EGF-induced human intracellular domain of Mer/extracellular domain of EGFR phosphorylation expressed in mouse 32D-EMC cells after 1 hr by Western blot analysis	ChEMBL.	24219778
Inhibition (functional)	> 25 %	Antiaggregatory activity in human platelet-rich plasma assessed as inhibition of type 1 fibrillar collagen-induced platelet aggregation at 3 uM	ChEMBL.	24219778

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: CHEMBL3093756

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 1822731