TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 419.508 | Formula: C23H31F2N3O2
H donors: 4 H acceptors: 2 LogP: 5.34 Rotable bonds: 12
Rule of 5 violations (Lipinski): 1
SMILES: ONC(=O)[C@H](Nc1cc(C)c(c(c1)C)F)CCCCNC(c1ccc(cc1)F)CC
InChi: 1S/C23H31F2N3O2/c1-4-20(17-8-10-18(24)11-9-17)26-12-6-5-7-21(23(29)28-30)27-19-13-15(2)22(25)16(3)14-19/h8-11,13-14,20-21,26-27,30H,4-7,12H2,1-3H3,(H,28,29)/t20?,21-/m1/s1
InChiKey: QKBHUOCFQAXIBG-BPGUCPLFSA-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	cytochrome P450, family 2, subfamily D, polypeptide 6	Starlite/ChEMBL	References
Bacillus anthracis	Anthrax lethal factor	Starlite/ChEMBL	References
Homo sapiens	potassium voltage-gated channel, subfamily H (eag-related), member 2	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	potassium voltage gated channel subfamily H	Get druggable targets OG5_128858	All targets in OG5_128858
Echinococcus multilocularis	potassium voltage gated channel subfamily H	Get druggable targets OG5_128858	All targets in OG5_128858
Schistosoma mansoni	voltage-gated potassium channel	Get druggable targets OG5_128858	All targets in OG5_128858
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	Get druggable targets OG5_128858	All targets in OG5_128858
Schistosoma japonicum	ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative	Get druggable targets OG5_128858	All targets in OG5_128858
Schistosoma japonicum	Potassium voltage-gated channel subfamily H member 2, putative	Get druggable targets OG5_128858	All targets in OG5_128858
Schistosoma mansoni	voltage-gated potassium channel	Get druggable targets OG5_128858	All targets in OG5_128858
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	Get druggable targets OG5_128858	All targets in OG5_128858
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	Get druggable targets OG5_128858	All targets in OG5_128858
Schistosoma japonicum	ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative	Get druggable targets OG5_128858	All targets in OG5_128858
Loa Loa (eye worm)	voltage and ligand gated potassium channel	Get druggable targets OG5_128858	All targets in OG5_128858
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128858	All targets in OG5_128858

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	cytochrome P450	cytochrome P450, family 2, subfamily D, polypeptide 6	497 aa	425 aa	32.0 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Plasmodium vivax	endoplasmin, putative	0.0605	1	1
Trypanosoma cruzi	heat shock protein 90, putative	0.0357	0.5813	0.4855
Plasmodium falciparum	heat shock protein 90, putative	0.0248	0.3969	0.2588
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0045	0.0534	0.0534
Schistosoma mansoni	pyruvate dehydrogenase	0.0123	0.1863	0.1863
Echinococcus multilocularis	Pyruvate dehydrogenase (lipoamide) kinase	0.0123	0.1863	0.1863
Leishmania major	heat shock protein 83-1	0.0605	1	1
Leishmania major	heat shock protein 83-1	0.0605	1	1
Echinococcus multilocularis	heat shock protein 75 kDa, mitochondrial	0.0248	0.3969	0.3969
Leishmania major	heat shock protein 83-1	0.0605	1	1
Giardia lamblia	Heat shock protein HSP 90-alpha	0.0482	0.7919	0.7443
Onchocerca volvulus	Heat shock protein 75 kDa, mitochondrial homolog	0.0248	0.3969	1
Echinococcus granulosus	heat shock protein heat shock protein 90 alpha	0.0482	0.7919	0.7919
Schistosoma mansoni	voltage-gated potassium channel	0.0049	0.0603	0.0603
Echinococcus granulosus	Pyruvate dehydrogenase lipoamide kinase	0.0123	0.1863	0.1863
Echinococcus granulosus	endoplasmin	0.0482	0.7919	0.7919
Treponema pallidum	heat shock protein 90	0.0482	0.7919	1
Brugia malayi	DNA gyrase/topoisomerase IV, A subunit family protein	0.0123	0.1863	0.1863
Trichomonas vaginalis	endoplasmin, putative	0.0371	0.605	0.5849
Schistosoma mansoni	endoplasmin	0.0605	1	1
Trypanosoma brucei	heat shock protein 90, putative	0.0605	1	1
Schistosoma mansoni	endoplasmin	0.0605	1	1
Trichomonas vaginalis	heat shock protein, putative	0.0482	0.7919	0.7813
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0045	0.0534	0.0534
Entamoeba histolytica	90 kDa heat shock protein, putative	0.0248	0.3969	0.2588
Leishmania major	heat shock protein 83-1	0.0605	1	1
Trichomonas vaginalis	heat shock protein, putative	0.0248	0.3969	0.3662
Chlamydia trachomatis	DNA gyrase subunit B	0.0123	0.1863	0.5
Trypanosoma brucei	heat shock protein, putative	0.0605	1	1
Trypanosoma brucei	heat shock protein, putative	0.0605	1	1
Trichomonas vaginalis	sensory transduction histidine kinase bacterial, putative	0.0123	0.1863	0.1449
Leishmania major	heat shock protein 83-1	0.0605	1	1
Mycobacterium ulcerans	heat shock protein 90	0.0482	0.7919	1
Loa Loa (eye worm)	TOPoisomerase family member	0.0123	0.1863	0.1863
Trypanosoma brucei	heat shock protein 90, putative	0.0605	1	1
Trypanosoma cruzi	heat shock protein 90, putative	0.0482	0.7919	0.7443
Leishmania major	heat shock protein 83-1	0.0605	1	1
Trypanosoma cruzi	heat shock protein 85, putative	0.0605	1	1
Trypanosoma brucei	heat shock protein, putative	0.0605	1	1
Plasmodium vivax	heat shock protein, putative	0.0248	0.3969	0.2588
Echinococcus multilocularis	DNA topoisomerase 2 alpha	0.0123	0.1863	0.1863
Leishmania major	heat shock protein 83-1	0.0605	1	1
Trichomonas vaginalis	heat shock protein, putative	0.0605	1	1
Brugia malayi	DNA topoisomerase II, alpha isozyme	0.0123	0.1863	0.1863
Trypanosoma cruzi	heat shock protein 85, putative	0.0605	1	1
Toxoplasma gondii	heat shock protein 90, putative	0.0605	1	1
Echinococcus multilocularis	endoplasmin	0.0482	0.7919	0.7919
Trypanosoma cruzi	heat shock protein 90, putative	0.0605	1	1
Trichomonas vaginalis	sensory transduction histidine kinase, putative	0.0123	0.1863	0.1449
Trypanosoma cruzi	heat shock protein, putative	0.0248	0.3969	0.2588
Trypanosoma brucei	heat shock protein, putative	0.0605	1	1
Schistosoma mansoni	DNA topoisomerase II	0.0123	0.1863	0.1863
Loa Loa (eye worm)	heat shock protein 75	0.0248	0.3969	0.3969
Plasmodium falciparum	heat shock protein 90, putative	0.0248	0.3969	0.2588
Trypanosoma cruzi	Heat shock protein 83, putative	0.0605	1	1
Leishmania major	heat shock protein 83-1	0.0605	1	1
Toxoplasma gondii	heat shock protein HSP90	0.0605	1	1
Trypanosoma brucei	heat shock protein, putative	0.0605	1	1
Echinococcus granulosus	heat shock protein	0.0605	1	1
Brugia malayi	kinase, mitochondrial precursor	0.0123	0.1863	0.1863
Trypanosoma cruzi	heat shock protein 85, putative	0.0482	0.7919	0.7443
Brugia malayi	Probable DNA topoisomerase II	0.0123	0.1863	0.1863
Trichomonas vaginalis	receptor histidine kinase, putative	0.0123	0.1863	0.1449
Trichomonas vaginalis	heat shock protein, putative	0.0371	0.605	0.5849
Leishmania major	heat shock protein 83-1	0.0605	1	1
Leishmania major	heat shock protein 83-1	0.0605	1	1
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0045	0.0534	0.0534
Schistosoma mansoni	heat shock protein	0.0605	1	1
Trichomonas vaginalis	DNA topoisomerase II, putative	0.0123	0.1863	0.1449
Trichomonas vaginalis	heat shock protein, putative	0.0482	0.7919	0.7813
Trichomonas vaginalis	sensory transduction histidine kinase bacterial, putative	0.0123	0.1863	0.1449
Mycobacterium leprae	PROBABLE CHAPERONE PROTEIN HTPG (HEAT SHOCK PROTEIN) (HSP90 FAMILY PROTEIN) (HIGH TEMPERATURE PROTEIN G)	0.0482	0.7919	1
Mycobacterium tuberculosis	Probable chaperone protein HtpG (heat shock protein) (HSP90 family protein) (high temperature protein G)	0.0482	0.7919	1
Trypanosoma brucei	heat shock protein 84, putative	0.0248	0.3969	0.2588
Schistosoma mansoni	voltage-gated potassium channel	0.0049	0.0603	0.0603
Echinococcus multilocularis	heat shock protein	0.0605	1	1
Leishmania major	heat shock protein 83-1	0.0605	1	1
Trypanosoma brucei	heat shock protein, putative	0.0605	1	1
Echinococcus granulosus	heat shock protein 90	0.0605	1	1
Echinococcus granulosus	heat shock protein 90	0.0482	0.7919	0.7919
Schistosoma mansoni	heat shock protein	0.0248	0.3969	0.3969
Giardia lamblia	Grp94/Hsp90	0.0482	0.7919	0.7443
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0045	0.0534	0.0534
Trichomonas vaginalis	heat shock protein, putative	0.0482	0.7919	0.7813
Brugia malayi	Hsp90 protein	0.0248	0.3969	0.3969
Leishmania major	heat shock protein, putative	0.0248	0.3969	0.2588
Trypanosoma brucei	heat shock protein, putative	0.0605	1	1
Entamoeba histolytica	heat shock protein 90, putative	0.0605	1	1
Trichomonas vaginalis	two component sensor and regulator histidine kinase bacteria, putative	0.0123	0.1863	0.1449
Echinococcus multilocularis	Pyruvate dehydrogenase (lipoamide) kinase	0.0123	0.1863	0.1863
Leishmania major	heat shock protein 83-1	0.0605	1	1
Loa Loa (eye worm)	hypothetical protein	0.0123	0.1863	0.1863
Chlamydia trachomatis	DNA gyrase subunit B	0.0123	0.1863	0.5
Plasmodium falciparum	heat shock protein 90	0.0605	1	1
Loa Loa (eye worm)	endoplasmin	0.0605	1	1
Entamoeba histolytica	heat shock protein 90, putative	0.0605	1	1
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0435	0.0435
Brugia malayi	heat shock protein 90	0.0605	1	1
Plasmodium vivax	heat shock protein 86, putative	0.0605	1	1
Toxoplasma gondii	Hsp90 domain-containing protein	0.0248	0.3969	0.2588
Toxoplasma gondii	heat shock protein 75, putative	0.0248	0.3969	0.2588
Leishmania major	heat shock protein 83-1	0.0605	1	1
Trichomonas vaginalis	sensor histidine kinase, putative	0.0123	0.1863	0.1449
Trichomonas vaginalis	mismatch repair protein Mlh1C (mutL homolog)	0.0123	0.1863	0.1449
Plasmodium falciparum	endoplasmin, putative	0.0371	0.605	0.5145
Giardia lamblia	Heat shock protein HSP 90-alpha	0.0605	1	1
Leishmania major	heat shock protein 83-1	0.0605	1	1
Echinococcus granulosus	heat shock protein 75 kDa mitochondrial	0.0248	0.3969	0.3969
Trichomonas vaginalis	receptor histidine kinase, putative	0.0123	0.1863	0.1449
Echinococcus multilocularis	heat shock protein 90	0.0605	1	1
Plasmodium vivax	heat shock protein 90, putative	0.0248	0.3969	0.2588
Echinococcus multilocularis	heat shock protein 90	0.0482	0.7919	0.7919
Leishmania major	lipophosphoglycan biosynthetic protein, putative,heat shock protein 90, putative,glucose regulated protein 94, putative	0.0482	0.7919	0.7443
Leishmania major	heat shock protein 83-1	0.0605	1	1
Schistosoma mansoni	heat shock protein	0.0605	1	1
Trypanosoma brucei	Heat shock protein 83, putative	0.0605	1	1
Leishmania major	heat shock protein 83-1	0.0605	1	1
Echinococcus granulosus	DNA topoisomerase 2 alpha	0.0123	0.1863	0.1863
Leishmania major	heat shock protein 83-1	0.0605	1	1
Loa Loa (eye worm)	hypothetical protein	0.0123	0.1863	0.1863
Trypanosoma cruzi	heat shock protein 85, putative	0.0605	1	1
Chlamydia trachomatis	two component regulatory system sensor histidine kinase	0.0123	0.1863	0.5
Trypanosoma brucei	heat shock protein, putative	0.0605	1	1
Loa Loa (eye worm)	heat shock protein 90	0.0605	1	1
Loa Loa (eye worm)	hypothetical protein	0.0123	0.1863	0.1863
Wolbachia endosymbiont of Brugia malayi	heat shock protein 90	0.0482	0.7919	1

Activities

Activity type	Activity value	Assay description	Source	Reference
CC50 (ADMET)	= 32 uM	Cytotoxicity against mouse RAW264.7 cells by MTT assay	ChEMBL.	22342144
IC50 (ADMET)	= 0.24 uM	Inhibition of CYP2D6	ChEMBL.	22342144
IC50 (binding)	= 0.95 uM	Inhibition of human ERG by fluorescence polarization assay	ChEMBL.	22342144
Ki (binding)	= 0.17 nM	Inhibition of N-terminal 6-histine tagged Bacillus anthracis LF 263-C terminal catalytic domain using MCA-KKVYPYPME-Dap(Dnp)-NH2 as substrate after 4 hrs by FRET analysis	ChEMBL.	22342144
Ki (binding)	> 50 uM	Inhibition of MMP-14 using OmniMMP as substrate	ChEMBL.	22342144
Ki (binding)	> 50 uM	Inhibition of MMP-12 using OmniMMP as substrate	ChEMBL.	22342144
Ki (binding)	> 50 uM	Inhibition of MMP-9 using OmniMMP as substrate	ChEMBL.	22342144
Ki (binding)	> 50 uM	Inhibition of MMP-3 using OmniMMP as substrate	ChEMBL.	22342144
Ki (binding)	> 50 uM	Inhibition of MMP-1 using OmniMMP as substrate	ChEMBL.	22342144
Stability (ADMET)	= 84 %	Stability in plasma assessed as compound remaining at 3 hrs	ChEMBL.	22342144

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: CHEMBL2012836

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 1633968