TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 605.352 | Formula: C34H34N4NiO3
H donors: 0 H acceptors: 2 LogP: 5.73 Rotable bonds: 6
Rule of 5 violations (Lipinski): 2
SMILES: COC(=O)CC[C@@H]1[C@@H](C)C2=[N+]3C1=C1CC(=O)c4c1n1[Ni-2]53[N+]3=C(C=c6n5c(=C2)c(C)c6C=C)C(=C(C3=Cc1c4C)CC)C
InChi: 1S/C34H35N4O3.Ni/c1-8-20-16(3)24-13-26-18(5)22(10-11-31(40)41-7)33(37-26)23-12-30(39)32-19(6)27(38-34(23)32)15-29-21(9-2)17(4)25(36-29)14-28(20)35-24;/h8,13-15,18,22H,1,9-12H2,2-7H3,(H-,35,36,37,38,39);/q-1;+2/p-1/t18-,22-;/m0./s1
InChiKey: DRMQGULWZLLLSH-COBSGTNCSA-M

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	0.0187	0.0114	0.0114
Schistosoma mansoni	serine/threonine protein kinase	0.0787	0.4973	1
Loa Loa (eye worm)	AGC/PKC/ALPHA protein kinase	0.0403	0.1861	0.1861
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.0776	0.4884	0.4884
Loa Loa (eye worm)	hypothetical protein	0.0379	0.167	0.167
Echinococcus multilocularis	protein kinase c iota type	0.0389	0.1744	0.3507
Echinococcus granulosus	RNA directed DNA polymerase	0.0379	0.167	0.3359
Brugia malayi	Protein kinase domain containing protein	0.022	0.0376	0.077
Schistosoma mansoni	serine/threonine protein kinase	0.022	0.0376	0.0757
Echinococcus granulosus	C2 calcium dependent membrane targeting	0.0187	0.0114	0.0229
Echinococcus granulosus	Protein kinase C brain isozyme	0.0787	0.4973	1
Schistosoma mansoni	serine/threonine protein kinase	0.022	0.0376	0.0757
Trypanosoma brucei	rac serine-threonine kinase, putative	0.022	0.0376	0.5
Brugia malayi	Protein kinase domain containing protein	0.022	0.0376	0.077
Loa Loa (eye worm)	hypothetical protein	0.1187	0.8218	0.8218
Echinococcus multilocularis	protein kinase c epsilon type	0.0776	0.4884	0.9822
Echinococcus multilocularis	serine threonine protein kinase	0.0618	0.3605	0.725
Trichomonas vaginalis	AGC family protein kinase	0.022	0.0376	1
Trichomonas vaginalis	AGC family protein kinase	0.022	0.0376	1
Echinococcus multilocularis	serine:threonine protein kinase N2	0.022	0.0376	0.0757
Echinococcus granulosus	unc 13 munc13	0.0187	0.0114	0.0229
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0588	0.3364	0.6766
Echinococcus multilocularis	telomerase reverse transcriptase subunit	0.0379	0.167	0.3359
Schistosoma mansoni	atypical protein kinase C	0.0389	0.1744	0.3507
Schistosoma mansoni	serine/threonine protein kinase	0.0776	0.4884	0.9822
Echinococcus granulosus	serine:threonine protein kinase N2	0.022	0.0376	0.0757
Toxoplasma gondii	AGC kinase	0.022	0.0376	0.5
Brugia malayi	Protein kinase c protein 2	0.0572	0.3229	0.6611
Onchocerca volvulus		0.1187	0.8218	1
Echinococcus multilocularis	ribosomal protein s6 kinase beta 1	0.022	0.0376	0.0757
Echinococcus granulosus	serine:threonine protein kinase N2	0.0373	0.162	0.3259
Trichomonas vaginalis	AGC family protein kinase	0.022	0.0376	1
Echinococcus granulosus	ribosomal protein S6 kinase alpha 3	0.022	0.0376	0.0757
Schistosoma mansoni	serine/threonine protein kinase	0.022	0.0376	0.0757
Trichomonas vaginalis	AGC family protein kinase	0.022	0.0376	1
Echinococcus granulosus	protein kinase c epsilon type	0.0776	0.4884	0.9822
Echinococcus granulosus	protein kinase C gamma type	0.0618	0.3605	0.725
Echinococcus granulosus	protein kinase c iota type	0.0389	0.1744	0.3507
Echinococcus multilocularis	ribosomal protein S6 kinase alpha 3	0.022	0.0376	0.0757
Trichomonas vaginalis	AGC family protein kinase	0.022	0.0376	1
Loa Loa (eye worm)	hypothetical protein	0.1187	0.8218	0.8218
Schistosoma mansoni	serine/threonine protein kinase	0.0787	0.4973	1
Echinococcus multilocularis	unc 13 (munc13)	0.0187	0.0114	0.0229
Echinococcus granulosus	ribosomal protein s6 kinase beta 1	0.022	0.0376	0.0757
Brugia malayi	Protein kinase domain containing protein	0.022	0.0376	0.077
Loa Loa (eye worm)	AGC/AKT protein kinase	0.022	0.0376	0.0376
Brugia malayi	p70 ribosomal S6 kinase beta	0.022	0.0376	0.077
Echinococcus granulosus	NDR protein kinase	0.022	0.0376	0.0757
Echinococcus multilocularis	RNA directed DNA polymerase	0.0379	0.167	0.3359
Trichomonas vaginalis	AGC family protein kinase	0.022	0.0376	1
Echinococcus multilocularis	Ribosomal protein S6 kinase beta 2	0.022	0.0376	0.0757
Echinococcus multilocularis	C2 calcium dependent membrane targeting	0.0187	0.0114	0.0229
Trichomonas vaginalis	AGC family protein kinase	0.022	0.0376	1
Trichomonas vaginalis	AGC family protein kinase	0.022	0.0376	1
Loa Loa (eye worm)	AGC/PKN protein kinase	0.022	0.0376	0.0376
Loa Loa (eye worm)	AGC/RSK/RSK protein kinase	0.022	0.0376	0.0376
Loa Loa (eye worm)	hypothetical protein	0.1187	0.8218	0.8218
Brugia malayi	protein kinase C II.	0.0776	0.4884	1
Echinococcus multilocularis	serine:threonine protein kinase 38	0.022	0.0376	0.0757
Schistosoma mansoni	serine/threonine protein kinase	0.022	0.0376	0.0757
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.0787	0.4973	1
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0373	0.162	1
Trichomonas vaginalis	AGC family protein kinase	0.022	0.0376	1
Schistosoma mansoni	protein kinase C	0.0187	0.0114	0.0229
Trichomonas vaginalis	AGC family protein kinase	0.022	0.0376	1
Loa Loa (eye worm)	RasGEF domain-containing protein	0.0445	0.2199	0.2199
Schistosoma mansoni	unc-13 (munc13)	0.0187	0.0114	0.0229
Loa Loa (eye worm)	AGC/DMPK/GEK protein kinase	0.022	0.0376	0.0376
Brugia malayi	RasGEF domain containing protein	0.0276	0.0831	0.1702
Trichomonas vaginalis	AGC family protein kinase	0.022	0.0376	1
Loa Loa (eye worm)	AGC/RSK/MSK protein kinase	0.022	0.0376	0.0376
Echinococcus granulosus	Ribosomal protein S6 kinase beta 2	0.022	0.0376	0.0757
Loa Loa (eye worm)	AGC/RSK/P70 protein kinase	0.022	0.0376	0.0376
Schistosoma mansoni	unc-13 (munc13)	0.0187	0.0114	0.0229
Loa Loa (eye worm)	hypothetical protein	0.0548	0.3038	0.3038
Schistosoma mansoni	serine/threonine kinase	0.022	0.0376	0.0757
Brugia malayi	Hr1 repeat family protein	0.022	0.0376	0.077
Loa Loa (eye worm)	AGC/NDR protein kinase	0.022	0.0376	0.0376
Loa Loa (eye worm)	hypothetical protein	0.1356	0.9585	0.9585

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.00000066 M	Displacement of [3H]-PK11195 from peripheral benzodiazepine receptor	ChEMBL.	15916419
LD50 (functional)	> 2 J/cm2	In vitro photodynamic therapy efficacy of the compound (0.06 uM) in RIF tumor cells using MTT assay; expressed as light dose	ChEMBL.	15916419
LD50 (functional)	> 2 J/cm2	In vitro photodynamic therapy efficacy of the compound (1.0 uM) in RIF tumor cells using MTT assay; expressed as light dose	ChEMBL.	15916419

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: 422544
PubChem: 11467565
PubChem: 15976037

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 337810