TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 532.944 | Formula: C22H28ClF3N6O4
H donors: 5 H acceptors: 4 LogP: -0.72 Rotable bonds: 8
Rule of 5 violations (Lipinski): 2
SMILES: OC(=O)C(F)(F)F.NCc1cccc(c1)NC(=O)Cn1c(C)c(Cl)nc(c1=O)NC1CCC(CC1)N
InChi: 1S/C20H27ClN6O2.C2HF3O2/c1-12-18(21)26-19(25-15-7-5-14(23)6-8-15)20(29)27(12)11-17(28)24-16-4-2-3-13(9-16)10-22;3-2(4,5)1(6)7/h2-4,9,14-15H,5-8,10-11,22-23H2,1H3,(H,24,28)(H,25,26);(H,6,7)/t14-,15?;
InChiKey: YWXKYVTWWWUPGD-IJHHMJTKSA-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
Mycobacterium tuberculosis	Probable polyketide synthase Pks7	0.0667	0.1611	0.6897
Toxoplasma gondii	AMP-binding enzyme domain-containing protein	0.0318	0.0682	0.4207
Trypanosoma cruzi	mitogen-activated protein kinase 3, putative	0.3825	1	1
Mycobacterium ulcerans	Type I modular polyketide synthase	0.0628	0.1507	0.6451
Mycobacterium tuberculosis	Probable polyketide synthase Pks5	0.0609	0.1456	0.6231
Mycobacterium leprae	Polyketide synthase Pks13	0.0939	0.2333	1
Mycobacterium tuberculosis	Probable polyketide synthase Pks8	0.0514	0.1203	0.5143
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0159	0.026	0.0253
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0187	0.0336	0.1416
Leishmania major	beta-ketoacyl synthase family protein, putative,3-oxoacyl-acyl carrier protein synthase ii, putative	0.0158	0.0257	0.0251
Plasmodium vivax	hypothetical protein, conserved	0.0067	0.0015	0.0355
Brugia malayi	AMP-binding enzyme family protein	0.0587	0.1398	0.1392
Loa Loa (eye worm)	hypothetical protein	0.0096	0.0094	0.0088
Echinococcus granulosus	chromobox protein 1	0.008	0.005	0.0044
Loa Loa (eye worm)	PHD-finger family protein	0.0067	0.0015	0.0009
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE	0.0415	0.0942	0.402
Echinococcus multilocularis	mitogen activated protein kinase 11	0.3825	1	1
Mycobacterium ulcerans	Type I modular polyketide synthase	0.0628	0.1507	0.6451
Echinococcus multilocularis	PHD finger protein rhinoceros	0.0067	0.0015	0.0009
Loa Loa (eye worm)	jmjC domain-containing protein	0.0081	0.0053	0.0046
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0159	0.026	0.0253
Leishmania major	mitochondrial DNA polymerase beta	0.0356	0.0783	0.0777
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0356	0.0783	0.0783
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsE	0.0415	0.0942	0.402
Mycobacterium tuberculosis	Polyketide synthase Pks2	0.0609	0.1456	0.6231
Mycobacterium tuberculosis	Polyketide synthase Pks13	0.0939	0.2333	1
Mycobacterium ulcerans	3-oxoacyl-(acyl carrier protein) synthase II	0.0158	0.0257	0.1076
Mycobacterium tuberculosis	Probable polyketide synthase Pks1	0.0451	0.1037	0.443
Trypanosoma cruzi	mitogen-activated protein kinase 3, putative	0.3825	1	1
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0063	0.0007	0.5
Mycobacterium ulcerans	polyketide synthase MbtD	0.0193	0.0351	0.1481
Toxoplasma gondii	3-oxoacyl-acyl-carrier protein synthase I/II, putative	0.0158	0.0257	0.1561
Toxoplasma gondii	PHD-finger domain-containing protein	0.0067	0.0015	0.0055
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsC	0.0667	0.1611	0.6897
Loa Loa (eye worm)	hypothetical protein	0.0115	0.0142	0.0136
Brugia malayi	jmjC domain containing protein	0.0219	0.0419	0.0413
Trypanosoma brucei	mitogen-activated protein kinase 3, putative	0.3825	1	1
Schistosoma mansoni	bromodomain-containing nuclear protein 1 brd1	0.0067	0.0015	0.0266
Loa Loa (eye worm)	hypothetical protein	0.0352	0.0773	0.0767
Echinococcus multilocularis	peregrin	0.0067	0.0015	0.0009
Loa Loa (eye worm)	hypothetical protein	0.1056	0.2642	0.2638
Brugia malayi	PHD-finger family protein	0.0067	0.0015	0.0009
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0168	0.0285	0.0285
Echinococcus multilocularis	lysine specific demethylase 5A	0.0081	0.0053	0.0046
Mycobacterium ulcerans	multifunctional mycocerosic acid synthase membrane-associated Mas	0.0667	0.1611	0.6897
Mycobacterium tuberculosis	Conserved protein	0.0189	0.0341	0.1437
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0929	0.2307	0.2301
Plasmodium vivax	hypothetical protein, conserved	0.009	0.0077	0.2822
Schistosoma mansoni	3-oxoacyl-[ACP] synthase	0.0158	0.0257	0.749
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0219	0.0419	0.0413
Brugia malayi	Methyltransferase-like protein 4	0.0189	0.0341	0.0335
Mycobacterium ulcerans	polyketide synthase Pks13	0.0939	0.2333	1
Onchocerca volvulus		0.0587	0.1398	0.4897
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsA	0.0628	0.1507	0.6451
Mycobacterium ulcerans	hypothetical protein	0.0187	0.0336	0.1416
Mycobacterium tuberculosis	Probable thioesterase TesA	0.0524	0.1229	0.5255
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0159	0.026	0.0253
Chlamydia trachomatis	3-oxoacyl-ACP synthase	0.0158	0.0257	1
Treponema pallidum	acyl carrier protein	0.0063	0.0007	0.5
Trypanosoma cruzi	beta-ketoacyl synthase family protein, putative	0.0158	0.0257	0.0257
Plasmodium falciparum	phd finger protein, putative	0.0067	0.0015	0.0355
Mycobacterium leprae	Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas	0.0667	0.1611	0.6897
Echinococcus multilocularis	mitogen activated protein kinase 14	0.3825	1	1
Mycobacterium tuberculosis	Polyketide synthase Pks12	0.0667	0.1611	0.6897
Mycobacterium tuberculosis	Probable polyketide synthase Pks17	0.0154	0.0246	0.1028
Echinococcus multilocularis	mitogen activated protein kinase 14	0.3825	1	1
Mycobacterium tuberculosis	Probable membrane bound polyketide synthase Pks6	0.0939	0.2333	1
Mycobacterium tuberculosis	Probable polyketide synthase Pks9	0.0357	0.0787	0.3355
Mycobacterium leprae	PROBABLE POLYKETIDE BETA-KETOACYL SYNTHASE PKS4	0.0096	0.0094	0.0376
Mycobacterium leprae	PROBABLE THIOESTERASE TESA	0.0524	0.1229	0.5255
Mycobacterium tuberculosis	Probable polyketide beta-ketoacyl synthase Pks4	0.0096	0.0094	0.0376
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0356	0.0783	0.0783
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0159	0.026	0.7571
Plasmodium falciparum	conserved Plasmodium protein, unknown function	0.009	0.0077	0.2822
Mycobacterium ulcerans	thioesterase TesA	0.0524	0.1229	0.5255
Trypanosoma cruzi	Acyl carrier protein, mitochondrial, putative	0.0063	0.0007	0.0007
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD	0.0628	0.1507	0.6451
Onchocerca volvulus	Fatty acid synthase homolog	0.1133	0.2847	1
Brugia malayi	Beta-ketoacyl synthase, N-terminal domain containing protein	0.0158	0.0257	0.0251
Mycobacterium ulcerans	thioesterase	0.0524	0.1229	0.5255
Echinococcus granulosus	jumonji domain containing protein	0.0093	0.0085	0.0078
Echinococcus multilocularis	chromobox protein 1	0.008	0.005	0.0044
Trichomonas vaginalis	conserved hypothetical protein	0.0189	0.0341	1
Trypanosoma brucei	mitochondrial DNA polymerase beta	0.0356	0.0783	0.0777
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0063	0.0007	0.5
Echinococcus granulosus	mitogen activated protein kinase 11	0.3825	1	1
Loa Loa (eye worm)	beta-ketoacyl synthase domain-containing protein	0.0158	0.0257	0.0251
Echinococcus multilocularis	chromobox protein 1	0.008	0.005	0.0044
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsA	0.0506	0.1181	0.5049
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0159	0.026	0.0253
Loa Loa (eye worm)	CMGC/MAPK/P38 protein kinase	0.3825	1	1
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsC	0.0628	0.1507	0.6451
Echinococcus granulosus	peregrin	0.0067	0.0015	0.0009
Mycobacterium tuberculosis	Probable multifunctional mycocerosic acid synthase membrane-associated Mas	0.0667	0.1611	0.6897
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0081	0.0053	0.1383
Toxoplasma gondii	PHD-finger domain-containing protein	0.0067	0.0015	0.0055
Plasmodium falciparum	3-oxoacyl-acyl-carrier protein synthase I/II	0.0158	0.0257	1
Echinococcus multilocularis	3 oxoacyl (acyl carrier protein) synthase	0.0158	0.0257	0.0251
Mycobacterium tuberculosis	Probable polyketide beta-ketoacyl synthase Pks3	0.0096	0.0094	0.0376
Mycobacterium tuberculosis	Phenyloxazoline synthase MbtB (phenyloxazoline synthetase)	0.0587	0.1398	0.598
Leishmania major	hypothetical protein, conserved	0.0189	0.0341	0.0335
Onchocerca volvulus	Alhambra homolog	0.0067	0.0015	0.0031
Trypanosoma cruzi	beta-ketoacyl synthase family protein, putative	0.0158	0.0257	0.0257
Giardia lamblia	Methyltransferase like 2	0.0189	0.0341	1
Mycobacterium ulcerans	polyketide synthase MbtC	0.0158	0.0257	0.1076
Plasmodium vivax	3-oxoacyl-[acyl-carrier-protein] synthase i/ii, putative	0.0158	0.0257	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0159	0.026	0.0253
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA	0.0628	0.1507	0.6451
Brugia malayi	jmjC domain containing protein	0.0081	0.0053	0.0046
Mycobacterium ulcerans	polyketide synthase	0.0667	0.1611	0.6897
Mycobacterium tuberculosis	Polyketide synthetase MbtC (polyketide synthase)	0.0216	0.0412	0.1742
Echinococcus granulosus	mitogen activated protein kinase 14	0.3825	1	1
Brugia malayi	oxidoreductase, zinc-binding dehydrogenase family protein	0.1191	0.3002	0.2998
Mycobacterium ulcerans	polyketide synthase	0.0628	0.1507	0.6451
Mycobacterium tuberculosis	Probable fatty acid synthase Fas (fatty acid synthetase)	0.0197	0.0362	0.1529
Leishmania major	mitogen-activated protein kinase 3, putative,map kinase 3, putative	0.3825	1	1
Schistosoma mansoni	jumonji domain containing protein	0.0174	0.03	0.8773
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC	0.0667	0.1611	0.6897
Brugia malayi	AMP-binding enzyme family protein	0.0193	0.0351	0.0345
Echinococcus granulosus	lysine specific demethylase 5A	0.0081	0.0053	0.0046
Mycobacterium ulcerans	Type I modular polyketide synthase	0.0628	0.1507	0.6451
Mycobacterium tuberculosis	Hypothetical protein	0.0189	0.0341	0.1437
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsB	0.0096	0.0094	0.0376
Schistosoma mansoni	chromobox protein	0.008	0.005	0.1301
Schistosoma mansoni	hypothetical protein	0.0067	0.0015	0.0266
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsD	0.0628	0.1507	0.6451
Leishmania major	mitochondrial DNA polymerase beta-PAK, putative	0.0168	0.0285	0.0279
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.0168	0.0285	0.0279
Toxoplasma gondii	type I fatty acid synthase, putative	0.0447	0.1026	0.6355
Loa Loa (eye worm)	jmjC domain-containing protein	0.0138	0.0204	0.0198
Mycobacterium ulcerans	polyketide synthase Pks9	0.0415	0.0942	0.402
Echinococcus granulosus	chromobox protein 1	0.008	0.005	0.0044
Toxoplasma gondii	type I fatty acid synthase, putative	0.0667	0.1611	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0159	0.026	0.7571
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0081	0.0053	0.1383
Loa Loa (eye worm)	heterochromatin protein 1	0.008	0.005	0.0044
Brugia malayi	Beta-ketoacyl synthase, N-terminal domain containing protein	0.0628	0.1507	0.1502
Mycobacterium ulcerans	3-oxoacyl-(acyl carrier protein) synthase II	0.0158	0.0257	0.1076
Echinococcus multilocularis	mitogen activated protein kinase 11	0.3825	1	1
Echinococcus granulosus	PHD finger protein rhinoceros	0.0067	0.0015	0.0009
Schistosoma mansoni	chromobox protein	0.008	0.005	0.1301
Loa Loa (eye worm)	AMP-binding enzyme family protein	0.0587	0.1398	0.1392
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0219	0.0419	0.0413
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsE	0.0096	0.0094	0.0376
Brugia malayi	Heterochromatin protein 1	0.008	0.005	0.0044
Toxoplasma gondii	type I fatty acid synthase	0.0096	0.0094	0.0545
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0015	0.0009
Wolbachia endosymbiont of Brugia malayi	3-oxoacyl-ACP synthase	0.0158	0.0257	1
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsD	0.0628	0.1507	0.6451
Mycobacterium leprae	Probable polyketide synthase Pks1	0.0667	0.1611	0.6897
Mycobacterium tuberculosis	Probable polyketide synthase Pks15	0.0254	0.0513	0.2177
Echinococcus multilocularis	jumonji domain containing protein	0.0093	0.0085	0.0078
Loa Loa (eye worm)	fatty acid synthase	0.062	0.1485	0.148
Brugia malayi	Bromodomain containing protein	0.0067	0.0015	0.0009
Mycobacterium tuberculosis	Polyketide synthetase MbtD (polyketide synthase)	0.0193	0.0351	0.1481
Onchocerca volvulus		0.1094	0.2744	0.9635
Loa Loa (eye worm)	acyl carrier protein	0.0289	0.0606	0.0599
Mycobacterium leprae	PROBABLE FATTY ACID SYNTHASE FAS (FATTY ACID SYNTHETASE)	0.0197	0.0362	0.1529
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsB	0.0506	0.1181	0.5049
Echinococcus granulosus	3 oxoacyl acyl carrier protein synthase	0.0158	0.0257	0.0251
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0159	0.026	0.7571
Toxoplasma gondii	beta-ketoacyl synthase, N-terminal domain-containing protein	0.0408	0.0921	0.5699
Loa Loa (eye worm)	hypothetical protein	0.0096	0.0094	0.0088
Trypanosoma brucei	beta-ketoacyl-ACP synthase	0.0158	0.0257	0.0251
Mycobacterium ulcerans	fatty acid synthase Fas	0.0197	0.0362	0.1529
Schistosoma mansoni	methyltransferase-related	0.0189	0.0341	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0159	0.026	0.0253
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB	0.0506	0.1181	0.5049

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 138 nM	Inhibitory activity against human Tryptase beta 2 expressed in yeast cells	ChEMBL.	15341931

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: 409355

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 324889