TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 384.422 | Formula: C21H22F2N4O
H donors: 3 H acceptors: 2 LogP: 4.2 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: O=C(Nc1ccc(cc1)C(C)C)NCCNc1ccnc2c1cc(F)cc2F
InChi: 1S/C21H22F2N4O/c1-13(2)14-3-5-16(6-4-14)27-21(28)26-10-9-24-19-7-8-25-20-17(19)11-15(22)12-18(20)23/h3-8,11-13H,9-10H2,1-2H3,(H,24,25)(H2,26,27,28)
InChiKey: MVCJQLXDWBJISZ-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

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

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	0.0131	0.1756	0.1827
Plasmodium falciparum	cyclin	0.0131	0.1756	0.5
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0153	0.2476	1
Loa Loa (eye worm)	hypothetical protein	0.0291	0.6958	0.724
Brugia malayi	C1-like domain containing protein	0.0202	0.4055	0.4192
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0373	0.961	1
Schistosoma mansoni	atypical protein kinase C	0.0241	0.535	0.535
Echinococcus multilocularis	G2:mitotic specific cyclin B3	0.0131	0.1756	0.1756
Loa Loa (eye worm)	hypothetical protein	0.0131	0.1756	0.1827
Echinococcus multilocularis	tyrosine protein phosphatase non receptor type	0.0373	0.961	0.961
Brugia malayi	Protein kinase c protein 2	0.0205	0.4151	0.4293
Echinococcus granulosus	NDR protein kinase	0.0078	0.0045	0.0045
Echinococcus granulosus	ribosomal protein S6 kinase alpha 3	0.0078	0.0045	0.0045
Loa Loa (eye worm)	AGC/PKC/ALPHA protein kinase	0.0134	0.1875	0.1952
Echinococcus granulosus	cyclins	0.0131	0.1756	0.1756
Toxoplasma gondii	hypothetical protein	0.0099	0.0731	1
Schistosoma mansoni	cyclins	0.0131	0.1756	0.1756
Brugia malayi	protein kinase C3,putative	0.016	0.2709	0.2785
Trichomonas vaginalis	cyclins, putative	0.0131	0.1756	1
Echinococcus multilocularis	cyclins	0.0131	0.1756	0.1756
Echinococcus multilocularis	cyclin B	0.0131	0.1756	0.1756
Loa Loa (eye worm)	AGC/RSK/MSK protein kinase	0.0078	0.0045	0.0047
Echinococcus granulosus	protein kinase C gamma type	0.0209	0.4309	0.4309
Trichomonas vaginalis	AGC family protein kinase	0.0082	0.0185	0.0821
Trypanosoma brucei	mitotic cyclin 6	0.0131	0.1756	1
Entamoeba histolytica	cyclin, putative	0.0131	0.1756	0.7037
Trichomonas vaginalis	cyclins, putative	0.0131	0.1756	1
Entamoeba histolytica	cyclin family protein	0.0131	0.1756	0.7037
Brugia malayi	protein kinase C II.	0.03	0.726	0.7543
Onchocerca volvulus		0.0291	0.6958	1
Trypanosoma cruzi	cyclin, putative	0.0131	0.1756	0.5
Loa Loa (eye worm)	hypothetical protein	0.0128	0.1677	0.1745
Echinococcus granulosus	G2:mitotic specific cyclin B3	0.0131	0.1756	0.1756
Loa Loa (eye worm)	AGC/RSK/P70 protein kinase	0.0078	0.0045	0.0047
Giardia lamblia	Cyclin A	0.0131	0.1756	0.5
Schistosoma mansoni	serine/threonine protein kinase	0.028	0.6585	0.6585
Brugia malayi	Cyclin, N-terminal domain containing protein	0.0289	0.6879	0.7145
Echinococcus granulosus	cyclins	0.0131	0.1756	0.1756
Echinococcus multilocularis	ribosomal protein S6 kinase alpha 3	0.0078	0.0045	0.0045
Loa Loa (eye worm)	hypothetical protein	0.0291	0.6958	0.724
Onchocerca volvulus		0.0131	0.1756	0.2523
Loa Loa (eye worm)	hypothetical protein	0.0369	0.9493	0.9879
Trypanosoma cruzi	cyclin, putative	0.0131	0.1756	0.5
Loa Loa (eye worm)	AGC/AKT protein kinase	0.0082	0.0185	0.0193
Brugia malayi	Cyclin, N-terminal domain containing protein	0.0131	0.1756	0.1788
Echinococcus multilocularis	cyclins	0.0131	0.1756	0.1756
Entamoeba histolytica	protein kinase, putative	0.0082	0.0185	0.0578
Schistosoma mansoni	lipoxygenase	0.0269	0.6241	0.6241
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0373	0.961	1
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.028	0.6585	0.6585
Trichomonas vaginalis	AGC family protein kinase	0.0082	0.0185	0.0821
Schistosoma mansoni	serine/threonine protein kinase	0.03	0.726	0.726
Loa Loa (eye worm)	cyclin domain-containing protein	0.0289	0.6879	0.7159
Trichomonas vaginalis	cyclin D, putative	0.0131	0.1756	1
Trichomonas vaginalis	AGC family protein kinase	0.0082	0.0185	0.0821
Trichomonas vaginalis	AGC family protein kinase	0.0082	0.0185	0.0821
Loa Loa (eye worm)	hypothetical protein	0.0291	0.6958	0.724
Brugia malayi	Cyclin, N-terminal domain containing protein	0.0131	0.1756	0.1788
Trichomonas vaginalis	cyclin B3, putative	0.0131	0.1756	1
Loa Loa (eye worm)	hypothetical protein	0.0195	0.3834	0.399
Schistosoma mansoni	cyclin B	0.0131	0.1756	0.1756
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.03	0.726	0.7555
Echinococcus multilocularis	RNA directed DNA polymerase	0.0125	0.1559	0.1559
Onchocerca volvulus		0.0203	0.4093	0.5883
Leishmania major	CYC2-like cyclin, putative,cyclin 6, putative	0.0131	0.1756	0.5
Trichomonas vaginalis	cyclin A, putative	0.0131	0.1756	1
Schistosoma mansoni	serine/threonine protein kinase	0.0078	0.0045	0.0045
Loa Loa (eye worm)	cyclin domain-containing protein	0.0131	0.1756	0.1827
Brugia malayi	Phorbol esters/diacylglycerol binding domain	0.0202	0.4055	0.4192
Loa Loa (eye worm)	AGC/PKN protein kinase	0.0078	0.0045	0.0047
Schistosoma mansoni	serine/threonine protein kinase	0.028	0.6585	0.6585
Schistosoma mansoni	lipoxygenase	0.0385	1	1
Echinococcus multilocularis	Ribosomal protein S6 kinase beta 2	0.0078	0.0045	0.0045
Trichomonas vaginalis	AGC family protein kinase	0.0082	0.0185	0.0821
Schistosoma mansoni	protein tyrosine phosphatase non-receptor type nt1	0.0373	0.961	0.961
Trichomonas vaginalis	cyclin D, putative	0.0131	0.1756	1
Trichomonas vaginalis	cyclins, putative	0.0131	0.1756	1
Trichomonas vaginalis	conserved hypothetical protein	0.0131	0.1756	1
Leishmania major	cyclin	0.0131	0.1756	0.5
Loa Loa (eye worm)	CAMK/PKD protein kinase	0.0131	0.1779	0.1851
Echinococcus granulosus	serine:threonine protein kinase N2	0.0078	0.0045	0.0045
Schistosoma mansoni	serine/threonine kinase	0.0078	0.0045	0.0045
Echinococcus multilocularis	cyclins	0.0131	0.1756	0.1756
Brugia malayi	Protein kinase domain containing protein	0.0082	0.0185	0.0147
Echinococcus granulosus	RNA directed DNA polymerase	0.0125	0.1559	0.1559
Giardia lamblia	Hypothetical protein	0.0131	0.1756	0.5
Onchocerca volvulus		0.0198	0.3953	0.5681
Echinococcus multilocularis	protein kinase c iota type	0.0235	0.5143	0.5143
Trichomonas vaginalis	cyclin B, putative	0.0131	0.1756	1
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0385	1	1
Echinococcus multilocularis	protein kinase c epsilon type	0.03	0.726	0.726
Onchocerca volvulus		0.0128	0.1677	0.241
Echinococcus granulosus	cyclin B	0.0131	0.1756	0.1756
Trichomonas vaginalis	AGC family protein kinase	0.0082	0.0185	0.0821
Entamoeba histolytica	cyclin, putative	0.0131	0.1756	0.7037
Loa Loa (eye worm)	hypothetical protein	0.0128	0.1677	0.1745
Loa Loa (eye worm)	CAMK/PKD protein kinase	0.0202	0.4055	0.4219
Schistosoma mansoni	serine/threonine protein kinase	0.0078	0.0045	0.0045
Echinococcus granulosus	cyclin b3	0.0131	0.1756	0.1756
Echinococcus granulosus	protein kinase c iota type	0.0235	0.5143	0.5143
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	0.0373	0.961	0.961
Entamoeba histolytica	cyclin family protein	0.0131	0.1756	0.7037
Trypanosoma cruzi	CYC2-like cyclin, putative	0.0131	0.1756	0.5
Echinococcus multilocularis	serine threonine protein kinase	0.0209	0.4309	0.4309
Echinococcus granulosus	cyclins	0.0131	0.1756	0.1756
Entamoeba histolytica	protein kinase, putative	0.0082	0.0185	0.0578
Loa Loa (eye worm)	AGC/RSK/RSK protein kinase	0.0078	0.0045	0.0047
Echinococcus multilocularis	cyclins	0.0131	0.1756	0.1756
Loa Loa (eye worm)	AGC/NDR protein kinase	0.0078	0.0045	0.0047
Echinococcus granulosus	Protein kinase C brain isozyme	0.028	0.6585	0.6585
Echinococcus granulosus	cyclins	0.0131	0.1756	0.1756
Schistosoma mansoni	serine/threonine protein kinase	0.0078	0.0045	0.0045
Schistosoma mansoni	cyclin B3	0.0131	0.1756	0.1756
Loa Loa (eye worm)	hypothetical protein	0.0203	0.4093	0.4259
Loa Loa (eye worm)	AGC/DMPK/GEK protein kinase	0.0078	0.0045	0.0047
Trichomonas vaginalis	cyclin B, putative	0.0131	0.1756	1
Schistosoma mansoni	serine/threonine protein kinase	0.0078	0.0045	0.0045
Echinococcus granulosus	cyclin B3 1	0.0131	0.1756	0.1756
Trichomonas vaginalis	cyclins, putative	0.0131	0.1756	1
Trichomonas vaginalis	AGC family protein kinase	0.0082	0.0185	0.0821
Loa Loa (eye worm)	hypothetical protein	0.0198	0.3953	0.4113
Giardia lamblia	G2/mitotic-specific cyclin B	0.0131	0.1756	0.5
Echinococcus granulosus	serine:threonine protein kinase N2	0.0149	0.2335	0.2335
Echinococcus multilocularis	cyclins	0.0131	0.1756	0.1756
Echinococcus multilocularis	ribosomal protein s6 kinase beta 1	0.0078	0.0045	0.0045
Echinococcus granulosus	ribosomal protein s6 kinase beta 1	0.0078	0.0045	0.0045
Loa Loa (eye worm)	hypothetical protein	0.0361	0.9233	0.9608
Echinococcus multilocularis	cyclins	0.0131	0.1756	0.1756
Echinococcus multilocularis	serine:threonine protein kinase 38	0.0078	0.0045	0.0045
Loa Loa (eye worm)	AGC/PKC/IOTA protein kinase	0.0167	0.2916	0.3035
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0224	0.4769	0.4769
Schistosoma mansoni	protein kinase C mu	0.0202	0.4055	0.4055
Loa Loa (eye worm)	hypothetical protein	0.0125	0.1559	0.1622
Echinococcus granulosus	Ribosomal protein S6 kinase beta 2	0.0078	0.0045	0.0045
Echinococcus multilocularis	cyclin B3 1	0.0131	0.1756	0.1756
Trichomonas vaginalis	cyclin B, putative	0.0131	0.1756	1
Trichomonas vaginalis	cyclins, putative	0.0131	0.1756	1
Trichomonas vaginalis	cyclin B, putative	0.0131	0.1756	1
Brugia malayi	Cyclin, N-terminal domain containing protein	0.0131	0.1756	0.1788
Trichomonas vaginalis	AGC family protein kinase	0.0082	0.0185	0.0821
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0078	0.0045	0.0045
Echinococcus multilocularis	cyclin b3	0.0131	0.1756	0.1756
Echinococcus granulosus	cyclins	0.0131	0.1756	0.1756
Trichomonas vaginalis	cyclin B, putative	0.0131	0.1756	1
Echinococcus multilocularis	telomerase reverse transcriptase subunit	0.0125	0.1559	0.1559
Trypanosoma cruzi	cyclin 6, putative	0.0131	0.1756	0.5
Echinococcus granulosus	protein kinase c epsilon type	0.03	0.726	0.726
Echinococcus multilocularis	cyclins	0.0131	0.1756	0.1756

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (functional)	= 82 %	Anti-inflammatory activity in Homo sapiens (human) THP1 cells assessed as inhibition of LPS-induced IL6 production at 10 uM incubated for 30 min prior to LPS-challenge measured after 24 hr by ELISA relative to control	ChEMBL.	No reference
MIC (functional)	= 40 ug ml-1	Antibacterial activity against Escherichia coli MTCC 443 after 24 hr by agar well diffusion method	ChEMBL.	No reference
MIC (functional)	= 45 ug ml-1	Antifungal activity against Candida albicans MTCC 227 after 2 to 3 days by agar well diffusion method	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: CHEMBL2282615

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 1802138