TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 455.563 | Formula: C30H30FNO2
H donors: 0 H acceptors: 1 LogP: 6.29 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1C)c1ccc(c(c1)F)C1N(Cc2ccccc2)C(=O)C2C1C=CCC2C
InChi: 1S/C30H30FNO2/c1-19-8-7-11-25-28(19)30(33)32(18-21-9-5-4-6-10-21)29(25)24-14-12-23(17-26(24)31)22-13-15-27(34-3)20(2)16-22/h4-7,9-17,19,25,28-29H,8,18H2,1-3H3
InChiKey: ATOQMFFMCNHTCK-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
Trichomonas vaginalis	CAMK family protein kinase	0.0101	0.2547	1
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.004	0.0652	0.0233
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0033	0.0428	0.074
Leishmania major	hypothetical protein, conserved	0.004	0.0652	0.1054
Schistosoma mansoni	hypothetical protein	0.0205	0.5786	1
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.004	0.0652	0.2559
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0033	0.0428	0.074
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0033	0.0428	0.074
Trypanosoma brucei	polo-like protein kinase	0.0101	0.2547	1
Schistosoma mansoni	aldo-keto reductase	0.0033	0.0428	0.074
Onchocerca volvulus		0.004	0.0652	0.1054
Brugia malayi	hypothetical protein	0.0086	0.2092	0.8214
Loa Loa (eye worm)	hypothetical protein	0.006	0.1283	0.5038
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0033	0.0428	0.074
Loa Loa (eye worm)	PLK/PLK1 protein kinase	0.0101	0.2547	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0049	0.0938	0.3684
Echinococcus granulosus	beta LACTamase domain containing family member	0.004	0.0652	0.1126
Loa Loa (eye worm)	hypothetical protein	0.004	0.0652	0.2559
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0428	0.1682
Trichomonas vaginalis	CAMK family protein kinase	0.0101	0.2547	1
Echinococcus multilocularis	serine:threonine protein kinase PLK1	0.0101	0.2547	0.4402
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0049	0.0938	0.1622
Mycobacterium tuberculosis	Conserved protein	0.004	0.0652	0.0233
Trichomonas vaginalis	CAMK family protein kinase	0.0101	0.2547	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0033	0.0428	0.074
Mycobacterium tuberculosis	Probable hydrolase	0.004	0.0652	0.0233
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0033	0.0428	0.1682
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0255	0.7364	0.7246
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0033	0.0428	0.074
Echinococcus multilocularis	aldo keto reductase	0.0033	0.0428	0.074
Loa Loa (eye worm)	hypothetical protein	0.004	0.0652	0.2559
Onchocerca volvulus		0.004	0.0652	0.1054
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0033	0.0428	0.074
Schistosoma mansoni	hypothetical protein	0.0205	0.5786	1
Echinococcus granulosus	aldo keto reductase	0.0033	0.0428	0.074
Echinococcus multilocularis	aldo keto reductase	0.0033	0.0428	0.074
Loa Loa (eye worm)	hypothetical protein	0.004	0.0652	0.2559
Trichomonas vaginalis	CAMK family protein kinase	0.005	0.0961	0.2513
Mycobacterium tuberculosis	Probable lipase LipE	0.004	0.0652	0.0233
Loa Loa (eye worm)	oxidoreductase	0.0033	0.0428	0.1682
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.1283	0.5038
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0033	0.0428	0.074
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0033	0.0428	0.074
Echinococcus granulosus	geminin	0.0205	0.5786	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0033	0.0428	0.074
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0689	0.2706
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0033	0.0428	0.074
Trichomonas vaginalis	D-aminoacylase, putative	0.004	0.0652	0.1054
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.004	0.0652	0.2559
Trichomonas vaginalis	CAMK family protein kinase	0.0101	0.2547	1
Schistosoma mansoni	hypothetical protein	0.0041	0.0689	0.1191
Mycobacterium ulcerans	hypothetical protein	0.004	0.0652	0.0233
Loa Loa (eye worm)	oxidoreductase	0.0033	0.0428	0.1682
Schistosoma mansoni	kinase	0.0051	0.1002	0.1732
Loa Loa (eye worm)	hypothetical protein	0.004	0.0652	0.2559
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0033	0.0428	0.074
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.004	0.0652	0.0233
Mycobacterium ulcerans	esterase/lipase LipP	0.004	0.0652	0.0233
Giardia lamblia	Kinase, PLK	0.0101	0.2547	1
Echinococcus granulosus	serine:threonine protein kinase PLK1	0.0101	0.2547	0.4402
Onchocerca volvulus	Serine\/threonine kinase homolog	0.0101	0.2547	1
Trichomonas vaginalis	esterase, putative	0.004	0.0652	0.1054
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.004	0.0652	0.1126
Schistosoma mansoni	pol-related	0.0033	0.0428	0.074
Plasmodium vivax	hypothetical protein, conserved	0.004	0.0652	0.5
Echinococcus granulosus	hypothetical protein	0.0033	0.0428	0.074
Mycobacterium leprae	conserved hypothetical protein	0.004	0.0652	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0033	0.0428	0.1682
Trichomonas vaginalis	CAMK family protein kinase	0.0101	0.2547	1
Mycobacterium leprae	PROBABLE OXIDOREDUCTASE	0.0033	0.0428	0.57
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0049	0.0938	0.1622
Trypanosoma brucei	hypothetical protein, conserved	0.004	0.0652	0.1054
Mycobacterium tuberculosis	Conserved protein	0.004	0.0652	0.0233
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.1283	0.5038
Loa Loa (eye worm)	hypothetical protein	0.0086	0.2092	0.8214
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0033	0.0428	0.074
Trichomonas vaginalis	D-aminoacylase, putative	0.004	0.0652	0.1054
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0033	0.0428	0.074
Loa Loa (eye worm)	beta-lactamase	0.004	0.0652	0.2559
Schistosoma mansoni	eyes absent homolog	0.0086	0.2092	0.3615
Mycobacterium leprae	Probable lipase LipE	0.004	0.0652	1
Echinococcus granulosus	aldehyde reductase	0.0023	0.0132	0.0229
Brugia malayi	beta-lactamase family protein	0.004	0.0652	0.2559
Mycobacterium tuberculosis	Probable esterase LipL	0.004	0.0652	0.0233
Trichomonas vaginalis	CAMK family protein kinase	0.0101	0.2547	1
Echinococcus multilocularis	aldo keto reductase	0.0033	0.0428	0.074
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0033	0.0428	0.074
Entamoeba histolytica	serine/threonine protein kinase, putative	0.0101	0.2547	1
Trichomonas vaginalis	CAMK family protein kinase	0.005	0.0961	0.2513
Loa Loa (eye worm)	oxidoreductase	0.0033	0.0428	0.1682
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0033	0.0428	0.074
Trypanosoma cruzi	hypothetical protein, conserved	0.004	0.0652	0.1054
Echinococcus multilocularis	aldehyde reductase	0.0023	0.0132	0.0229
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0049	0.0938	0.3684
Echinococcus multilocularis	aldo keto reductase	0.0033	0.0428	0.074
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.004	0.0652	0.0233
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.0938	0.1622
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0033	0.0428	0.074
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.0938	0.1622
Brugia malayi	serine/threonine-protein kinase plk-2	0.0101	0.2547	1
Mycobacterium tuberculosis	Conserved protein	0.004	0.0652	0.0233
Mycobacterium tuberculosis	Probable lipase LipD	0.004	0.0652	0.0233
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0033	0.0428	0.074
Trypanosoma cruzi	polo-like protein kinase, putative	0.0101	0.2547	1
Trypanosoma cruzi	hypothetical protein, conserved	0.004	0.0652	0.1054
Mycobacterium ulcerans	beta-lactamase	0.004	0.0652	0.0233
Toxoplasma gondii	ABC1 family protein	0.004	0.0652	1
Echinococcus granulosus	aldo keto reductase	0.0033	0.0428	0.074
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0033	0.0428	0.074
Loa Loa (eye worm)	hypothetical protein	0.0086	0.2092	0.8214
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0049	0.0938	0.1622
Brugia malayi	beta-lactamase family protein	0.004	0.0652	0.2559
Echinococcus granulosus	aldo keto reductase	0.0033	0.0428	0.074
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.004	0.0652	0.0233
Schistosoma mansoni	aldo-keto reductase	0.0033	0.0428	0.074
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0033	0.0428	0.1682
Trichomonas vaginalis	penicillin-binding protein, putative	0.004	0.0652	0.1054
Loa Loa (eye worm)	hypothetical protein	0.004	0.0652	0.2559
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0033	0.0428	0.1682
Trypanosoma cruzi	polo-like protein kinase, putative	0.0101	0.2547	1
Mycobacterium ulcerans	lipase LipD	0.004	0.0652	0.0233
Onchocerca volvulus		0.004	0.0652	0.1054
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0033	0.0428	0.074
Loa Loa (eye worm)	oxidoreductase	0.0033	0.0428	0.1682
Schistosoma mansoni	serine/threonine protein kinase	0.0101	0.2547	0.4402
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.0938	0.1622
Loa Loa (eye worm)	hypothetical protein	0.004	0.0652	0.2559
Brugia malayi	latrophilin 2 splice variant baaae	0.0041	0.0689	0.2706
Echinococcus multilocularis	beta LACTamase domain containing family member	0.004	0.0652	0.1126
Trichomonas vaginalis	CAMK family protein kinase	0.0101	0.2547	1
Echinococcus multilocularis	geminin	0.0205	0.5786	1
Brugia malayi	beta-lactamase	0.004	0.0652	0.2559
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.004	0.0652	0.1126
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.1283	0.5038
Trichomonas vaginalis	penicillin-binding protein, putative	0.004	0.0652	0.1054
Loa Loa (eye worm)	oxidoreductase	0.0033	0.0428	0.1682
Leishmania major	protein kinase, putative,polo-like protein kinase, putative	0.0101	0.2547	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0049	0.0938	0.1622
Trichomonas vaginalis	D-aminoacylase, putative	0.004	0.0652	0.1054

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	100 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Kappa. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588638]	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: CHEMBL1866785

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1069036