TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 391.466 | Formula: C22H25N5O2
H donors: 3 H acceptors: 4 LogP: 2.76 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: N#Cc1c[nH]c(n1)C(=O)Nc1ccc(cc1C1=CCC(CC1)(C)C)CCC(=O)N
InChi: 1S/C22H25N5O2/c1-22(2)9-7-15(8-10-22)17-11-14(4-6-19(24)28)3-5-18(17)27-21(29)20-25-13-16(12-23)26-20/h3,5,7,11,13H,4,6,8-10H2,1-2H3,(H2,24,28)(H,25,26)(H,27,29)
InChiKey: UCMNQANAVJHVEC-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	colony stimulating factor 1 receptor	Starlite/ChEMBL	References
Mus musculus	colony stimulating factor 1 receptor	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	macrophage colony stimulating factor 1 receptor	Get druggable targets OG5_132967	All targets in OG5_132967

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
Echinococcus granulosus	neuroglian	0.0033	0.0186	0.0077
Loa Loa (eye worm)	hypothetical protein	0.0024	0.011	0.0175
Loa Loa (eye worm)	hypothetical protein	0.0024	0.011	0.0175
Loa Loa (eye worm)	hypothetical protein	0.0024	0.011	0.0175
Echinococcus multilocularis	Immunoglobulin	0.0033	0.0186	0.0123
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0186	0.0295
Loa Loa (eye worm)	hypothetical protein	0.0024	0.011	0.0175
Schistosoma mansoni	cell adhesion molecule	0.0037	0.0225	0.012
Echinococcus multilocularis	mitogen activated protein kinase 3	0.0739	0.6285	1
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0186	0.0295
Onchocerca volvulus		0.0024	0.011	0.5
Onchocerca volvulus		0.0024	0.011	0.5
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0739	0.6285	0.5
Schistosoma mansoni	vesicular amine transporter	0.0033	0.0186	0.0079
Onchocerca volvulus		0.0024	0.011	0.5
Loa Loa (eye worm)	melatonin receptor type 1A	0.0024	0.011	0.0175
Loa Loa (eye worm)	hypothetical protein	0.0024	0.011	0.0175
Loa Loa (eye worm)	hypothetical protein	0.0024	0.011	0.0175
Loa Loa (eye worm)	hypothetical protein	0.0024	0.011	0.0175
Onchocerca volvulus		0.0024	0.011	0.5
Onchocerca volvulus		0.0024	0.011	0.5
Loa Loa (eye worm)	unidentified vitellogenin-linked transcript protein 6	0.0024	0.011	0.0175
Loa Loa (eye worm)	hypothetical protein	0.0024	0.011	0.0175
Trichomonas vaginalis	CMGC family protein kinase	0.0739	0.6285	0.5
Loa Loa (eye worm)	gonadotropin-releasing hormone receptor 2	0.0024	0.011	0.0175
Loa Loa (eye worm)	hypothetical protein	0.0024	0.011	0.0175
Loa Loa (eye worm)	hypothetical protein	0.0024	0.011	0.0175
Schistosoma mansoni	amine GPCR	0.1138	0.9728	1
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0739	0.6285	0.5
Loa Loa (eye worm)	G-protein-linked acetylcholine receptor protein 2	0.0024	0.011	0.0175
Echinococcus multilocularis	neuroglian	0.0033	0.0186	0.0123
Onchocerca volvulus		0.0024	0.011	0.5
Onchocerca volvulus		0.0024	0.011	0.5
Loa Loa (eye worm)	hypothetical protein	0.0024	0.011	0.0175
Onchocerca volvulus		0.0024	0.011	0.5
Loa Loa (eye worm)	hypothetical protein	0.0024	0.011	0.0175
Trichomonas vaginalis	CMGC family protein kinase	0.0739	0.6285	0.5
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0186	0.0295
Onchocerca volvulus		0.0024	0.011	0.5
Loa Loa (eye worm)	hypothetical protein	0.0024	0.011	0.0175
Loa Loa (eye worm)	hypothetical protein	0.0024	0.011	0.0175
Trypanosoma cruzi	mitogen activated protein kinase 2, putative	0.0739	0.6285	0.5
Loa Loa (eye worm)	hypothetical protein	0.0024	0.011	0.0175
Echinococcus multilocularis	mitogen activated protein kinase	0.0739	0.6285	1
Onchocerca volvulus	Neuropeptide F receptor homolog	0.0024	0.011	0.5
Brugia malayi	Immunoglobulin I-set domain containing protein	0.004	0.0251	0.0228
Loa Loa (eye worm)	hypothetical protein	0.0024	0.011	0.0175
Loa Loa (eye worm)	hypothetical protein	0.0024	0.011	0.0175
Onchocerca volvulus		0.0024	0.011	0.5
Echinococcus multilocularis	basement membrane specific heparan sulfate	0.0033	0.0186	0.0123
Loa Loa (eye worm)	hypothetical protein	0.0024	0.011	0.0175
Loa Loa (eye worm)	hypothetical protein	0.0024	0.011	0.0175
Loa Loa (eye worm)	hypothetical protein	0.0024	0.011	0.0175
Trypanosoma brucei	protein kinase, putative	0.0739	0.6285	0.5
Onchocerca volvulus		0.0024	0.011	0.5
Echinococcus granulosus	Immunoglobulin	0.0033	0.0186	0.0077
Trichomonas vaginalis	CMGC family protein kinase	0.0739	0.6285	0.5
Loa Loa (eye worm)	hypothetical protein	0.0024	0.011	0.0175
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0186	0.0295
Brugia malayi	hypothetical protein	0.0033	0.0186	0.0123
Leishmania major	mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440	0.0739	0.6285	0.5
Loa Loa (eye worm)	hypothetical protein	0.0024	0.011	0.0175
Loa Loa (eye worm)	hypothetical protein	0.0024	0.011	0.0175
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0033	0.0186	0.0123
Onchocerca volvulus		0.0024	0.011	0.5
Loa Loa (eye worm)	hypothetical protein	0.0024	0.011	0.0175
Giardia lamblia	Kinase, CMGC MAPK	0.0739	0.6285	0.5
Brugia malayi	MAP kinase sur-1	0.0739	0.6285	1
Loa Loa (eye worm)	G-protein coupled receptor	0.0024	0.011	0.0175
Loa Loa (eye worm)	TK/KIN16 protein kinase	0.004	0.0251	0.0399
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	0.0739	0.6285	1
Echinococcus granulosus	twitchin	0.0039	0.0243	0.0135
Loa Loa (eye worm)	hypothetical protein	0.0024	0.011	0.0175
Schistosoma mansoni	defective proboscis extension response (dpr)-related	0.0033	0.0186	0.0079
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0024	0.011	0.0175
Loa Loa (eye worm)	hypothetical protein	0.0024	0.011	0.0175
Loa Loa (eye worm)	hypothetical protein	0.0024	0.011	0.0175
Onchocerca volvulus		0.0024	0.011	0.5
Loa Loa (eye worm)	hypothetical protein	0.0024	0.011	0.0175
Schistosoma mansoni	Neurotrimin precursor (hNT)	0.0033	0.0186	0.0079
Loa Loa (eye worm)	G-protein coupled receptor	0.0024	0.011	0.0175
Onchocerca volvulus	Dopamine\/Ecdysteroid receptor homolog	0.0024	0.011	0.5
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0225	0.0358
Echinococcus granulosus	mitogen activated protein kinase	0.0739	0.6285	0.6244
Loa Loa (eye worm)	hypothetical protein	0.0024	0.011	0.0175
Leishmania major	mitogen activated protein kinase, putative,map kinase, putative	0.0739	0.6285	0.5
Onchocerca volvulus		0.0024	0.011	0.5
Echinococcus granulosus	mitogen activated protein kinase 3	0.0739	0.6285	0.6244
Loa Loa (eye worm)	5-hydroxytryptamine 2C receptor	0.0024	0.011	0.0175
Loa Loa (eye worm)	TYRA-2 protein	0.0024	0.011	0.0175
Loa Loa (eye worm)	hypothetical protein	0.0024	0.011	0.0175
Loa Loa (eye worm)	hypothetical protein	0.0024	0.011	0.0175
Echinococcus granulosus	neurotracting:lsamp:neurotrimin:obcam	0.0037	0.0225	0.0117
Loa Loa (eye worm)	hypothetical protein	0.0024	0.011	0.0175
Onchocerca volvulus		0.0024	0.011	0.5
Loa Loa (eye worm)	hypothetical protein	0.0024	0.011	0.0175
Echinococcus multilocularis	roundabout 2	0.0037	0.0225	0.0187
Onchocerca volvulus		0.0024	0.011	0.5
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0225	0.0358
Trichomonas vaginalis	CMGC family protein kinase	0.0739	0.6285	0.5
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0186	0.0295
Loa Loa (eye worm)	hypothetical protein	0.0024	0.011	0.0175
Loa Loa (eye worm)	hypothetical protein	0.0024	0.011	0.0175
Echinococcus granulosus	defective proboscis extension response	0.0033	0.0186	0.0077
Trypanosoma cruzi	mitogen activated protein kinase 4, putative	0.0739	0.6285	0.5
Loa Loa (eye worm)	hypothetical protein	0.0024	0.011	0.0175
Loa Loa (eye worm)	hypothetical protein	0.0024	0.011	0.0175
Loa Loa (eye worm)	neuropeptide F receptor	0.0024	0.011	0.0175
Brugia malayi	Fibronectin type III domain containing protein	0.0033	0.0186	0.0123
Loa Loa (eye worm)	hypothetical protein	0.0024	0.011	0.0175
Loa Loa (eye worm)	hypothetical protein	0.0024	0.011	0.0175
Loa Loa (eye worm)	hypothetical protein	0.0024	0.011	0.0175
Schistosoma mansoni	nephrin	0.0033	0.0186	0.0079
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0186	0.0295
Loa Loa (eye worm)	hypothetical protein	0.0024	0.011	0.0175
Loa Loa (eye worm)	hypothetical protein	0.0024	0.011	0.0175
Loa Loa (eye worm)	hypothetical protein	0.0024	0.011	0.0175
Loa Loa (eye worm)	hypothetical protein	0.0024	0.011	0.0175
Loa Loa (eye worm)	neuropeptide F receptor	0.0024	0.011	0.0175
Toxoplasma gondii	CMGC kinase, MAPK family (ERK) MAPK-1	0.0739	0.6285	0.5
Trypanosoma brucei	mitogen activated protein kinase 4, putative	0.0739	0.6285	0.5
Onchocerca volvulus		0.0024	0.011	0.5
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0225	0.0358
Echinococcus granulosus	roundabout 2	0.0037	0.0225	0.0117
Schistosoma mansoni	serine/threonine protein kinase	0.0739	0.6285	0.642
Echinococcus multilocularis	Immunoglobulin	0.0033	0.0186	0.0123
Loa Loa (eye worm)	hypothetical protein	0.0024	0.011	0.0175

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)		Inhibition of KIT in human Mo7e cells assessed as inhibition of SCF-dependent cell proliferation	ChEMBL.	24138939
IC50 (binding)	= 1.7 nM	Inhibition of FMS (unknown origin)	ChEMBL.	24138939
IC50 (binding)	= 1.7 nM	BindingDB_Patents: Fluorescence Polarization Competition Assay. A fluorescence polarization competition immunoassay was used to measure compound inhibition of CSF-1R phosphorylation of tyrosine on a synthetic CSF-1R555-568 peptide (SYEGNSYTFIDPTQ). The assay was performed in black 96-well microplates (Cat #42-000-0117, Molecular Devices, Sunnyvale, Calif.). To each well, 5 µL of compound (in 4% DMSO) were mixed with 2 µL of 3.5 nM CSF-1R, 25 mM MgCl2 in assay buffer (100 mM HEPES (hydroxyethylpiperazineethylsodiumsulfonate), pH 7.5, 1 mM DTT (dithiothreitol), 0.01% Tween-20), and 2 µL of 1540 µM peptide in assay buffer. The kinase reaction was initiated by adding 1 µL of 10 mM ATP in assay buffer. The final concentrations in the 10 uL reaction mixture were 100 mM HEPES, pH 7.5, 1 mM DTT, 0.01% Tween-20, 2% DMSO, 308 µM SYEGNSYTFIDPTQ, 1 mM ATP, 5 mM MgCl2, and 0.7 nM CSF-1R.	ChEMBL.	No reference
IC50 (binding)	= 1.7 nM	BindingDB_Patents: Fluorescence Polarization Competition Assay. A fluorescence polarization competition immunoassay was used to measure compound inhibition of CSF-1R phosphorylation of tyrosine on a synthetic CSF-1R555-568 peptide (SYEGNSYTFIDPTQ). The assay was performed in black 96-well microplates (Cat #42-000-0117, Molecular Devices, Sunnyvale, Calif.). To each well, 5 µL of compound (in 4% DMSO) were mixed with 2 µL of 3.5 nM CSF-1R, 25 mM MgCl2 in assay buffer (100 mM HEPES (hydroxyethylpiperazineethylsodiumsulfonate), pH 7.5, 1 mM DTT (dithiothreitol), 0.01% Tween-20), and 2 µL of 1540 µM peptide in assay buffer. The kinase reaction was initiated by adding 1 µL of 10 mM ATP in assay buffer. The final concentrations in the 10 uL reaction mixture were 100 mM HEPES, pH 7.5, 1 mM DTT, 0.01% Tween-20, 2% DMSO, 308 µM SYEGNSYTFIDPTQ, 1 mM ATP, 5 mM MgCl2, and 0.7 nM CSF-1R.	ChEMBL.	No reference
IC50 (binding)	= 1.7 nM	Fluorescence Polarization Competition Immunoassay	BINDINGDB.	No reference
IC50 (binding)	= 25 nM	Inhibition of FMS in mouse BMDM cells	ChEMBL.	24138939

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: CHEMBL3085981

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 1840078