TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 595.738 | Formula: C33H41N9O2
H donors: 1 H acceptors: 4 LogP: 4.02 Rotable bonds: 12
Rule of 5 violations (Lipinski): 2
SMILES: CCn1ccc(n1)Cn1nc(c2c1cccc2NC(=O)c1cnc2n1ccc(c2)OCCN1CCN(CC1)C(C)C)C1CC1
InChi: 1S/C33H41N9O2/c1-4-40-12-10-25(36-40)22-42-28-7-5-6-27(31(28)32(37-42)24-8-9-24)35-33(43)29-21-34-30-20-26(11-13-41(29)30)44-19-18-38-14-16-39(17-15-38)23(2)3/h5-7,10-13,20-21,23-24H,4,8-9,14-19,22H2,1-3H3,(H,35,43)
InChiKey: DUPMOGAVEOHSPS-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	colony stimulating factor 1 receptor	Starlite/ChEMBL	No 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
Loa Loa (eye worm)	hypothetical protein	0.0461	0.0174	0.0174
Brugia malayi	larval opioid receptor	0.0461	0.0174	0.0174
Brugia malayi	hypothetical protein	0.0461	0.0174	0.0174
Loa Loa (eye worm)	hypothetical protein	0.0461	0.0174	0.0174
Loa Loa (eye worm)	hypothetical protein	0.0461	0.0174	0.0174
Brugia malayi	AKH receptor	0.0461	0.0174	0.0174
Loa Loa (eye worm)	hypothetical protein	0.0461	0.0174	0.0174
Brugia malayi	neuropeptide F receptor	0.0461	0.0174	0.0174
Loa Loa (eye worm)	hypothetical protein	0.0461	0.0174	0.0174
Schistosoma mansoni	bifunctional dihydrofolate reductase-thymidylate synthase	0.5261	0.2075	1
Loa Loa (eye worm)	neuropeptide F receptor	0.0461	0.0174	0.0174
Loa Loa (eye worm)	hypothetical protein	0.0461	0.0174	0.0174
Brugia malayi	RE15519p	0.0461	0.0174	0.0174
Brugia malayi	hypothetical protein	0.0461	0.0174	0.0174
Loa Loa (eye worm)	hypothetical protein	0.0461	0.0174	0.0174
Echinococcus granulosus	dihydrofolate reductase	0.2145	0.0841	0.3509
Brugia malayi	sulfakinin receptor protein	2.5285	1	1
Loa Loa (eye worm)	hypothetical protein	0.0461	0.0174	0.0174
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.7407	0.2924	1
Loa Loa (eye worm)	gonadotropin-releasing hormone receptor 2	0.0461	0.0174	0.0174
Loa Loa (eye worm)	hypothetical protein	0.0461	0.0174	0.0174
Loa Loa (eye worm)	hypothetical protein	0.0461	0.0174	0.0174
Loa Loa (eye worm)	hypothetical protein	0.0461	0.0174	0.0174
Brugia malayi	Melatonin receptor type 1A	0.0461	0.0174	0.0174
Loa Loa (eye worm)	hypothetical protein	0.0461	0.0174	0.0174
Loa Loa (eye worm)	hypothetical protein	0.0461	0.0174	0.0174
Loa Loa (eye worm)	hypothetical protein	0.0461	0.0174	0.0174
Brugia malayi	G-protein coupled receptor	0.0461	0.0174	0.0174
Loa Loa (eye worm)	G-protein coupled receptor	0.0461	0.0174	0.0174
Loa Loa (eye worm)	unidentified vitellogenin-linked transcript protein 6	0.0461	0.0174	0.0174
Onchocerca volvulus		0.5261	0.2075	1
Brugia malayi	hypothetical protein	0.0461	0.0174	0.0174
Brugia malayi	G protein-coupled receptor F59B2.13	0.0461	0.0174	0.0174
Loa Loa (eye worm)	hypothetical protein	0.0461	0.0174	0.0174
Loa Loa (eye worm)	hypothetical protein	0.0461	0.0174	0.0174
Brugia malayi	Serotonin receptor	0.0461	0.0174	0.0174
Loa Loa (eye worm)	hypothetical protein	0.0461	0.0174	0.0174
Loa Loa (eye worm)	G-protein coupled receptor	0.0461	0.0174	0.0174
Mycobacterium ulcerans	thymidylate synthase	0.5261	0.2075	1
Loa Loa (eye worm)	hypothetical protein	0.0461	0.0174	0.0174
Loa Loa (eye worm)	hypothetical protein	0.0461	0.0174	0.0174
Brugia malayi	hypothetical protein	0.0461	0.0174	0.0174
Mycobacterium leprae	PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE)	0.5261	0.2075	1
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0461	0.0174	0.0174
Loa Loa (eye worm)	hypothetical protein	0.0461	0.0174	0.0174
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.7407	0.2924	0.5
Schistosoma mansoni	dihydrofolate reductase	0.2145	0.0841	0.3509
Brugia malayi	dihydrofolate reductase family protein	0.2145	0.0841	0.0841
Mycobacterium tuberculosis	Hypothetical protein	0.2503	0.0983	0.1148
Brugia malayi	thymidylate synthase	0.5261	0.2075	0.2075
Brugia malayi	Tachykinin-like peptides receptor 99D	0.0461	0.0174	0.0174
Loa Loa (eye worm)	hypothetical protein	0.0461	0.0174	0.0174
Mycobacterium tuberculosis	Probable thymidylate synthase ThyA (ts) (TSASE)	0.5261	0.2075	1
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.7407	0.2924	0.5
Loa Loa (eye worm)	hypothetical protein	0.0461	0.0174	0.0174
Brugia malayi	follicle stimulating hormone receptor	0.0461	0.0174	0.0174
Brugia malayi	neuropeptide F receptor	0.0461	0.0174	0.0174
Loa Loa (eye worm)	TYRA-2 protein	0.0461	0.0174	0.0174
Loa Loa (eye worm)	hypothetical protein	0.0461	0.0174	0.0174
Loa Loa (eye worm)	dihydrofolate reductase	0.2145	0.0841	0.0841
Brugia malayi	Serotonin/octopamine receptor family protein 7	0.0461	0.0174	0.0174
Brugia malayi	GnHR receptor homolog	0.0461	0.0174	0.0174
Brugia malayi	G-protein-linked acetylcholine receptor protein 2, putative	0.0461	0.0174	0.0174
Loa Loa (eye worm)	hypothetical protein	0.0461	0.0174	0.0174
Loa Loa (eye worm)	melatonin receptor type 1A	0.0461	0.0174	0.0174
Echinococcus multilocularis	dihydrofolate reductase	0.2145	0.0841	0.3509
Loa Loa (eye worm)	hypothetical protein	0.0461	0.0174	0.0174
Brugia malayi	putative neuropeptide receptor	0.0461	0.0174	0.0174
Brugia malayi	hypothetical protein	0.2503	0.0983	0.0983
Brugia malayi	ORL1-like opioid receptor	0.0461	0.0174	0.0174
Brugia malayi	G-protein coupled receptor	0.0461	0.0174	0.0174
Loa Loa (eye worm)	hypothetical protein	0.0461	0.0174	0.0174
Loa Loa (eye worm)	5-hydroxytryptamine 2C receptor	0.0461	0.0174	0.0174
Loa Loa (eye worm)	hypothetical protein	0.0461	0.0174	0.0174
Echinococcus granulosus	thymidylate synthase	0.5261	0.2075	1
Brugia malayi	Dopamine receptor protein 2	0.0461	0.0174	0.0174
Trichomonas vaginalis	conserved hypothetical protein	0.2503	0.0983	0.5
Loa Loa (eye worm)	hypothetical protein	0.0461	0.0174	0.0174
Brugia malayi	hypothetical protein	0.0461	0.0174	0.0174
Loa Loa (eye worm)	hypothetical protein	0.0461	0.0174	0.0174
Loa Loa (eye worm)	hypothetical protein	0.0461	0.0174	0.0174
Loa Loa (eye worm)	hypothetical protein	0.0461	0.0174	0.0174
Loa Loa (eye worm)	hypothetical protein	0.0461	0.0174	0.0174
Chlamydia trachomatis	dihydrofolate reductase	0.2145	0.0841	0.5
Brugia malayi	hypothetical protein	0.0461	0.0174	0.0174
Leishmania major	dihydrofolate reductase-thymidylate synthase	0.7407	0.2924	0.5
Brugia malayi	hypothetical protein	0.0461	0.0174	0.0174
Loa Loa (eye worm)	hypothetical protein	0.0461	0.0174	0.0174
Loa Loa (eye worm)	hypothetical protein	0.0461	0.0174	0.0174
Brugia malayi	Dopamine receptor	0.0461	0.0174	0.0174
Brugia malayi	G protein-coupled receptor	0.0461	0.0174	0.0174
Brugia malayi	hypothetical protein	0.0461	0.0174	0.0174
Brugia malayi	Dopamine receptor protein 1	0.0461	0.0174	0.0174
Brugia malayi	Serotonin receptor	0.0461	0.0174	0.0174
Loa Loa (eye worm)	hypothetical protein	0.0461	0.0174	0.0174
Loa Loa (eye worm)	hypothetical protein	0.0461	0.0174	0.0174
Brugia malayi	Unidentified vitellogenin-linked transcript protein 6, putative	0.0461	0.0174	0.0174
Brugia malayi	Dopamine receptor protein 1, putative (partial)	0.0461	0.0174	0.0174
Brugia malayi	putative neuropeptide receptor NPR1	0.0461	0.0174	0.0174
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.7407	0.2924	0.5
Loa Loa (eye worm)	hypothetical protein	0.0461	0.0174	0.0174
Loa Loa (eye worm)	hypothetical protein	0.0461	0.0174	0.0174
Loa Loa (eye worm)	hypothetical protein	0.0461	0.0174	0.0174
Brugia malayi	gonadotropin-releasing hormone receptor 2	0.0461	0.0174	0.0174
Echinococcus granulosus	macrophage colony stimulating factor 1 receptor	0.0501	0.0191	0.0085
Loa Loa (eye worm)	hypothetical protein	2.5285	1	1
Loa Loa (eye worm)	thymidylate synthase	0.5261	0.2075	0.2075
Loa Loa (eye worm)	hypothetical protein	0.0461	0.0174	0.0174
Brugia malayi	hypothetical protein	0.0461	0.0174	0.0174
Loa Loa (eye worm)	hypothetical protein	0.0461	0.0174	0.0174
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.7407	0.2924	0.5
Loa Loa (eye worm)	neuropeptide F receptor	0.0461	0.0174	0.0174
Brugia malayi	Dihydrofolate reductase	0.2145	0.0841	0.0841
Loa Loa (eye worm)	G-protein-linked acetylcholine receptor protein 2	0.0461	0.0174	0.0174
Loa Loa (eye worm)	hypothetical protein	0.0461	0.0174	0.0174
Loa Loa (eye worm)	hypothetical protein	0.0461	0.0174	0.0174
Echinococcus multilocularis	thymidylate synthase	0.5261	0.2075	1
Loa Loa (eye worm)	hypothetical protein	0.0461	0.0174	0.0174

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 92.8 nM	BindingDB_Patents: LANCE Ultra TR-FRET Assay. The ability of compounds of Formula I to inhibit cFMS was determined by the following assay. cFMS enzymatic activity was measured using the LANCE Ultra TR-FRET assay technology from PerkinElmer (Waltham, Mass.). Incubation mixtures contained the following: 50 mM NaHEPES, pH 7.3, 10 mM MgCl2, 0.5 mM MnCl2, 0.01% Triton X-100, 1 mM DTT, 1% DMSO, 10 uM ATP, 25 nM LANCE Ultra ULight-poly GAT and 0.5 nM cFMS in a total volume of 10 uL. The concentration of compounds of Formula I was varied over 10-point, 3-fold dilution series with 10,000 nM typically being the highest dose. Incubations were carried out in white ProxyPlate-384 Plus plates (PerkinElmer) at 22 C. for 20 minutes, after which 10 uL of a quench/detection solution was added containing 1x LANCE Detection Buffer, 2 nM LANCE EuW1024 Anti-phosphotyrosine (PY20) and 36 mM EDTA. After an additional 60 minutes incubation at 22 C., the assay plate was read on an EnVision 2103 Multilabel Reader (PerkinElmer).	ChEMBL.	No reference

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: CHEMBL3644152

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 1970585