TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 476.558 | Formula: C29H30F2N2O2
H donors: 2 H acceptors: 1 LogP: 4.22 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CC(=O)NCCc1ccccc1c1ccc(c(c1)C)[C@H]1CNCC[C@]21OCc1c2cc(F)c(c1)F
InChi: 1S/C29H30F2N2O2/c1-18-13-21(24-6-4-3-5-20(24)9-11-33-19(2)34)7-8-23(18)26-16-32-12-10-29(26)25-15-28(31)27(30)14-22(25)17-35-29/h3-8,13-15,26,32H,9-12,16-17H2,1-2H3,(H,33,34)/t26-,29+/m1/s1
InChiKey: KXYKMUNCCMRISX-UHSQPCAPSA-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	renin	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
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	Get druggable targets OG5_128858	All targets in OG5_128858
Echinococcus multilocularis	cathepsin d (lysosomal aspartyl protease)	Get druggable targets OG5_126885	All targets in OG5_126885
Plasmodium yoelii	hypothetical protein	Get druggable targets OG5_126885	All targets in OG5_126885
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128858	All targets in OG5_128858
Plasmodium knowlesi	plasmepsin IV, putative	Get druggable targets OG5_126885	All targets in OG5_126885
Candida albicans	vacuolar aspartic proteinase precursor similar to S. cerevisiae PEP4 (YPL154C)	Get druggable targets OG5_126885	All targets in OG5_126885
Plasmodium falciparum	plasmepsin I	Get druggable targets OG5_126885	All targets in OG5_126885
Schistosoma japonicum	Potassium voltage-gated channel subfamily H member 2, putative	Get druggable targets OG5_128858	All targets in OG5_128858
Echinococcus granulosus	cathepsin d lysosomal aspartyl protease	Get druggable targets OG5_126885	All targets in OG5_126885
Candida albicans	vacuolar aspartic proteinase precursor similar to S. cerevisiae PEP4 (YPL154C)	Get druggable targets OG5_126885	All targets in OG5_126885
Loa Loa (eye worm)	aspartic protease BmAsp-2	Get druggable targets OG5_126885	All targets in OG5_126885
Schistosoma mansoni	cathepsin D (A01 family)	Get druggable targets OG5_126885	All targets in OG5_126885
Toxoplasma gondii	aspartyl protease ASP1	Get druggable targets OG5_126885	All targets in OG5_126885
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	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
Schistosoma mansoni	cathepsin D (A01 family)	Get druggable targets OG5_126885	All targets in OG5_126885
Plasmodium vivax	plasmepsin IV, putative	Get druggable targets OG5_126885	All targets in OG5_126885
Plasmodium berghei	plasmepsin IV	Get druggable targets OG5_126885	All targets in OG5_126885
Plasmodium vivax	aspartyl proteinase, putative	Get druggable targets OG5_126885	All targets in OG5_126885
Neospora caninum	Pepsinogen A1, related	Get druggable targets OG5_126885	All targets in OG5_126885
Cryptosporidium hominis	aspartyl protease precursor	Get druggable targets OG5_126885	All targets in OG5_126885
Schistosoma japonicum	ko:K01379 cathepsin D [EC3.4.23.5], putative	Get druggable targets OG5_126885	All targets in OG5_126885
Plasmodium berghei	plasmepsin VI	Get druggable targets OG5_126885	All targets in OG5_126885
Trichomonas vaginalis	Clan AA, family A1, cathepsin D-like aspartic peptidase	Get druggable targets OG5_126885	All targets in OG5_126885
Cryptosporidium parvum	membrane bound aspartyl proteinase with a signal peptide plus transmembrane domain	Get druggable targets OG5_126885	All targets in OG5_126885
Schistosoma japonicum	Cathepsin D precursor, putative	Get druggable targets OG5_126885	All targets in OG5_126885
Plasmodium knowlesi	aspartyl protease, putative	Get druggable targets OG5_126885	All targets in OG5_126885
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126885	All targets in OG5_126885
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
Plasmodium falciparum	plasmepsin VI	Get druggable targets OG5_126885	All targets in OG5_126885
Echinococcus multilocularis	potassium voltage gated channel subfamily H	Get druggable targets OG5_128858	All targets in OG5_128858
Plasmodium yoelii	hypothetical protein	Get druggable targets OG5_126885	All targets in OG5_126885
Plasmodium yoelii	plasmepsin	Get druggable targets OG5_126885	All targets in OG5_126885
Plasmodium falciparum	plasmepsin IV	Get druggable targets OG5_126885	All targets in OG5_126885
Theileria parva	pepsinogen, putative	Get druggable targets OG5_126885	All targets in OG5_126885
Schistosoma mansoni	voltage-gated potassium channel	Get druggable targets OG5_128858	All targets in OG5_128858
Theileria parva	cathepsin E, putative	Get druggable targets OG5_126885	All targets in OG5_126885
Babesia bovis	eukaryotic aspartyl protease family protein	Get druggable targets OG5_126885	All targets in OG5_126885
Plasmodium falciparum	plasmepsin II	Get druggable targets OG5_126885	All targets in OG5_126885
Neospora caninum	Renin, related	Get druggable targets OG5_126885	All targets in OG5_126885
Schistosoma mansoni	voltage-gated potassium channel	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 mansoni	subfamily A1A unassigned peptidase (A01 family)	Get druggable targets OG5_126885	All targets in OG5_126885
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	Get druggable targets OG5_128858	All targets in OG5_128858
Echinococcus granulosus	potassium voltage gated channel subfamily H	Get druggable targets OG5_128858	All targets in OG5_128858
Toxoplasma gondii	aspartyl proteinase (eimepsin), putative	Get druggable targets OG5_126885	All targets in OG5_126885

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Plasmodium falciparum	plasmepsin X	renin	406 aa	352 aa	26.4 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Mycobacterium tuberculosis	Probable multifunctional mycocerosic acid synthase membrane-associated Mas	0.0818	0.5356	0.6897
Brugia malayi	AMP-binding enzyme family protein	0.072	0.4644	0.4644
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0078	0	0.5
Brugia malayi	Methyltransferase-like protein 4	0.0232	0.1116	0.1116
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsE	0.0509	0.3122	0.402
Mycobacterium ulcerans	polyketide synthase Pks13	0.1151	0.7766	1
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsB	0.062	0.3921	0.5049
Chlamydia trachomatis	3-oxoacyl-ACP synthase	0.0193	0.0836	1
Mycobacterium ulcerans	Type I modular polyketide synthase	0.077	0.501	0.6451
Onchocerca volvulus		0.072	0.4644	0.4897
Trichomonas vaginalis	conserved hypothetical protein	0.0232	0.1116	0.5
Mycobacterium tuberculosis	Probable polyketide synthase Pks15	0.0311	0.1691	0.2177
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE	0.0509	0.3122	0.402
Toxoplasma gondii	beta-ketoacyl synthase, N-terminal domain-containing protein	0.05	0.3052	0.5699
Loa Loa (eye worm)	hypothetical protein	0.0432	0.2559	0.2909
Mycobacterium ulcerans	3-oxoacyl-(acyl carrier protein) synthase II	0.0193	0.0836	0.1076
Onchocerca volvulus	Fatty acid synthase homolog	0.1388	0.9483	1
Echinococcus multilocularis	3 oxoacyl (acyl carrier protein) synthase	0.0193	0.0836	1
Schistosoma mansoni	3-oxoacyl-[ACP] synthase	0.0193	0.0836	0.749
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsC	0.077	0.501	0.6451
Loa Loa (eye worm)	hypothetical protein	0.0118	0.0292	0.0332
Mycobacterium leprae	PROBABLE POLYKETIDE BETA-KETOACYL SYNTHASE PKS4	0.0118	0.0292	0.0376
Toxoplasma gondii	3-oxoacyl-acyl-carrier protein synthase I/II, putative	0.0193	0.0836	0.1561
Plasmodium vivax	hypothetical protein, conserved	0.011	0.0236	0.2822
Loa Loa (eye worm)	fatty acid synthase	0.076	0.4936	0.5609
Mycobacterium tuberculosis	Probable polyketide beta-ketoacyl synthase Pks4	0.0118	0.0292	0.0376
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsD	0.077	0.501	0.6451
Mycobacterium tuberculosis	Probable polyketide synthase Pks17	0.0188	0.0799	0.1028
Mycobacterium ulcerans	polyketide synthase	0.0818	0.5356	0.6897
Mycobacterium ulcerans	polyketide synthase Pks9	0.0509	0.3122	0.402
Mycobacterium tuberculosis	Polyketide synthase Pks2	0.0747	0.4839	0.6231
Trypanosoma cruzi	beta-ketoacyl synthase family protein, putative	0.0193	0.0836	1
Wolbachia endosymbiont of Brugia malayi	3-oxoacyl-ACP synthase	0.0193	0.0836	1
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsB	0.0118	0.0292	0.0376
Plasmodium falciparum	conserved Plasmodium protein, unknown function	0.011	0.0236	0.2822
Mycobacterium ulcerans	Type I modular polyketide synthase	0.077	0.501	0.6451
Loa Loa (eye worm)	beta-ketoacyl synthase domain-containing protein	0.0193	0.0836	0.095
Mycobacterium leprae	Probable polyketide synthase Pks1	0.0818	0.5356	0.6897
Mycobacterium tuberculosis	Polyketide synthetase MbtD (polyketide synthase)	0.0237	0.1151	0.1481
Toxoplasma gondii	type I fatty acid synthase	0.0118	0.0292	0.0545
Toxoplasma gondii	AMP-binding enzyme domain-containing protein	0.0389	0.2254	0.4207
Mycobacterium tuberculosis	Probable polyketide synthase Pks7	0.0818	0.5356	0.6897
Mycobacterium leprae	PROBABLE FATTY ACID SYNTHASE FAS (FATTY ACID SYNTHETASE)	0.0242	0.1188	0.1529
Mycobacterium tuberculosis	Probable polyketide beta-ketoacyl synthase Pks3	0.0118	0.0292	0.0376
Mycobacterium ulcerans	polyketide synthase	0.077	0.501	0.6451
Mycobacterium tuberculosis	Phenyloxazoline synthase MbtB (phenyloxazoline synthetase)	0.072	0.4644	0.598
Mycobacterium ulcerans	3-oxoacyl-(acyl carrier protein) synthase II	0.0193	0.0836	0.1076
Treponema pallidum	acyl carrier protein	0.0078	0	0.5
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA	0.077	0.501	0.6451
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsC	0.0818	0.5356	0.6897
Mycobacterium tuberculosis	Probable polyketide synthase Pks9	0.0438	0.2605	0.3355
Mycobacterium leprae	PROBABLE THIOESTERASE TESA	0.0642	0.4081	0.5255
Mycobacterium tuberculosis	Probable thioesterase TesA	0.0642	0.4081	0.5255
Mycobacterium tuberculosis	Probable polyketide synthase Pks1	0.0553	0.344	0.443
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0078	0	0.5
Mycobacterium tuberculosis	Probable polyketide synthase Pks8	0.063	0.3995	0.5143
Mycobacterium tuberculosis	Conserved protein	0.0232	0.1116	0.1437
Plasmodium vivax	3-oxoacyl-[acyl-carrier-protein] synthase i/ii, putative	0.0193	0.0836	1
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsA	0.062	0.3921	0.5049
Mycobacterium ulcerans	Type I modular polyketide synthase	0.077	0.501	0.6451
Mycobacterium ulcerans	fatty acid synthase Fas	0.0242	0.1188	0.1529
Mycobacterium tuberculosis	Probable polyketide synthase Pks5	0.0747	0.4839	0.6231
Mycobacterium ulcerans	multifunctional mycocerosic acid synthase membrane-associated Mas	0.0818	0.5356	0.6897
Trypanosoma brucei	beta-ketoacyl-ACP synthase	0.0193	0.0836	1
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsA	0.077	0.501	0.6451
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC	0.0818	0.5356	0.6897
Brugia malayi	Beta-ketoacyl synthase, N-terminal domain containing protein	0.0193	0.0836	0.0836
Schistosoma mansoni	cathepsin D (A01 family)	0.0174	0.0696	0.6233
Leishmania major	beta-ketoacyl synthase family protein, putative,3-oxoacyl-acyl carrier protein synthase ii, putative	0.0193	0.0836	0.749
Mycobacterium leprae	Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas	0.0818	0.5356	0.6897
Mycobacterium leprae	Polyketide synthase Pks13	0.1151	0.7766	1
Mycobacterium tuberculosis	Polyketide synthetase MbtC (polyketide synthase)	0.0265	0.1353	0.1742
Loa Loa (eye worm)	AMP-binding enzyme family protein	0.072	0.4644	0.5278
Mycobacterium tuberculosis	Polyketide synthase Pks13	0.1151	0.7766	1
Mycobacterium ulcerans	thioesterase	0.0642	0.4081	0.5255
Leishmania major	hypothetical protein, conserved	0.0232	0.1116	1
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD	0.077	0.501	0.6451
Brugia malayi	Beta-ketoacyl synthase, N-terminal domain containing protein	0.077	0.501	0.501
Brugia malayi	AMP-binding enzyme family protein	0.0237	0.1151	0.1151
Plasmodium falciparum	3-oxoacyl-acyl-carrier protein synthase I/II	0.0193	0.0836	1
Echinococcus granulosus	3 oxoacyl acyl carrier protein synthase	0.0193	0.0836	1
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB	0.062	0.3921	0.5049
Mycobacterium ulcerans	polyketide synthase MbtD	0.0237	0.1151	0.1481
Mycobacterium ulcerans	thioesterase TesA	0.0642	0.4081	0.5255
Giardia lamblia	Methyltransferase like 2	0.0232	0.1116	0.5
Onchocerca volvulus		0.1341	0.9137	0.9635
Trypanosoma cruzi	beta-ketoacyl synthase family protein, putative	0.0193	0.0836	1
Schistosoma mansoni	cathepsin D (A01 family)	0.0174	0.0696	0.6233
Loa Loa (eye worm)	hypothetical protein	0.0118	0.0292	0.0332
Mycobacterium tuberculosis	Probable fatty acid synthase Fas (fatty acid synthetase)	0.0242	0.1188	0.1529
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsD	0.077	0.501	0.6451
Loa Loa (eye worm)	hypothetical protein	0.1294	0.8799	1
Mycobacterium ulcerans	polyketide synthase MbtC	0.0193	0.0836	0.1076
Loa Loa (eye worm)	acyl carrier protein	0.0354	0.2	0.2273
Toxoplasma gondii	type I fatty acid synthase, putative	0.0818	0.5356	1
Schistosoma mansoni	methyltransferase-related	0.0232	0.1116	1
Mycobacterium tuberculosis	Probable membrane bound polyketide synthase Pks6	0.1151	0.7766	1
Mycobacterium tuberculosis	Hypothetical protein	0.0232	0.1116	0.1437
Toxoplasma gondii	type I fatty acid synthase, putative	0.0548	0.3404	0.6355
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsE	0.0118	0.0292	0.0376
Mycobacterium tuberculosis	Polyketide synthase Pks12	0.0818	0.5356	0.6897

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (ADMET)	= 88 %	Reversible inhibition of CYP3A4 using testosterone as substrate assessed as remaining activity at 10 uM	ChEMBL.	22325946
IC50 (binding)	= 0.17 nM	Inhibition of human recombinant renin using DNP-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-D,L-Amp as substrate after 3 hrs by fluorimetry	ChEMBL.	22325946
IC50 (binding)	= 1.3 nM	Inhibition of human recombinant renin using QXL520-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-Lys-(5-FAM) as substrate preincubated for 10 mins prior to substrate addition measure after 1 hr by fluorimetry in the presence of human plasma	ChEMBL.	22325946
IC50 (binding)	= 5.1 uM	Inhibition of human ERG	ChEMBL.	22325946
Inhibition (ADMET)	= 68 %	Time dependent inhibition of CYP3A4 using testosterone as substrate at 10 uM for 30 mins	ChEMBL.	22325946

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: CHEMBL1957788

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 1603875