TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 656.811 | Formula: C38H48N4O6
H donors: 2 H acceptors: 3 LogP: 4.06 Rotable bonds: 12
Rule of 5 violations (Lipinski): 2
SMILES: COc1cc(CNC(=O)CC2C[C@H](C(=O)N3CCOCC3)[C@@]3(N(C2=O)CCc2c3[nH]c3c2cccc3)CCC2CCCC2)ccc1OC
InChi: 1S/C38H48N4O6/c1-46-32-12-11-26(21-33(32)47-2)24-39-34(43)23-27-22-30(37(45)41-17-19-48-20-18-41)38(15-13-25-7-3-4-8-25)35-29(14-16-42(38)36(27)44)28-9-5-6-10-31(28)40-35/h5-6,9-12,21,25,27,30,40H,3-4,7-8,13-20,22-24H2,1-2H3,(H,39,43)/t27?,30-,38+/m1/s1
InChiKey: HVKSVHMVSKKKNT-KEAJMDEISA-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	SMAD family member 2	Starlite/ChEMBL	No references
Homo sapiens	fatty acid synthase	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Toxoplasma gondii	type I fatty acid synthase, putative	Get druggable targets OG5_126633	All targets in OG5_126633
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC	Get druggable targets OG5_126633	All targets in OG5_126633
Mycobacterium tuberculosis	Probable polyketide synthase Pks8	Get druggable targets OG5_126633	All targets in OG5_126633
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsE	Get druggable targets OG5_126633	All targets in OG5_126633
Neospora caninum	KR domain domain-containing protein, putative	Get druggable targets OG5_126633	All targets in OG5_126633
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsB	Get druggable targets OG5_126633	All targets in OG5_126633
Mycobacterium ulcerans	Type I modular polyketide synthase	Get druggable targets OG5_126633	All targets in OG5_126633
Mycobacterium leprae	Probable polyketide synthase Pks1	Get druggable targets OG5_126633	All targets in OG5_126633
Brugia malayi	Beta-ketoacyl synthase, N-terminal domain containing protein	Get druggable targets OG5_126633	All targets in OG5_126633
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsD	Get druggable targets OG5_126633	All targets in OG5_126633
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsC	Get druggable targets OG5_126633	All targets in OG5_126633
Mycobacterium tuberculosis	Probable polyketide synthase Pks15	Get druggable targets OG5_126633	All targets in OG5_126633
Mycobacterium tuberculosis	Probable polyketide beta-ketoacyl synthase Pks3	Get druggable targets OG5_126633	All targets in OG5_126633
Mycobacterium ulcerans	multifunctional mycocerosic acid synthase membrane-associated Mas	Get druggable targets OG5_126633	All targets in OG5_126633
Cryptosporidium hominis	hypothetical protein	Get druggable targets OG5_126633	All targets in OG5_126633
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126633	All targets in OG5_126633
Mycobacterium tuberculosis	Probable membrane bound polyketide synthase Pks6	Get druggable targets OG5_126633	All targets in OG5_126633
Mycobacterium ulcerans	Type I modular polyketide synthase	Get druggable targets OG5_126633	All targets in OG5_126633
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsD	Get druggable targets OG5_126633	All targets in OG5_126633
Toxoplasma gondii	beta-ketoacyl synthase, N-terminal domain-containing protein	Get druggable targets OG5_126633	All targets in OG5_126633
Toxoplasma gondii	type I fatty acid synthase	Get druggable targets OG5_126633	All targets in OG5_126633
Mycobacterium ulcerans	polyketide synthase	Get druggable targets OG5_126633	All targets in OG5_126633
Mycobacterium tuberculosis	Probable multifunctional mycocerosic acid synthase membrane-associated Mas	Get druggable targets OG5_126633	All targets in OG5_126633
Loa Loa (eye worm)	transcription factor SMAD2	Get druggable targets OG5_131716	All targets in OG5_131716
Mycobacterium ulcerans	polyketide synthase Pks9	Get druggable targets OG5_126633	All targets in OG5_126633
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsC	Get druggable targets OG5_126633	All targets in OG5_126633
Toxoplasma gondii	AMP-binding enzyme domain-containing protein	Get druggable targets OG5_126633	All targets in OG5_126633
Mycobacterium ulcerans	polyketide synthase	Get druggable targets OG5_126633	All targets in OG5_126633
Onchocerca volvulus	Fatty acid synthase homolog	Get druggable targets OG5_126633	All targets in OG5_126633
Mycobacterium tuberculosis	Probable polyketide synthase Pks9	Get druggable targets OG5_126633	All targets in OG5_126633
Mycobacterium tuberculosis	Probable polyketide beta-ketoacyl synthase Pks4	Get druggable targets OG5_126633	All targets in OG5_126633
Loa Loa (eye worm)	fatty acid synthase	Get druggable targets OG5_126633	All targets in OG5_126633
Mycobacterium ulcerans	polyketide synthase Pks13	Get druggable targets OG5_126633	All targets in OG5_126633
Mycobacterium tuberculosis	Probable polyketide synthase Pks7	Get druggable targets OG5_126633	All targets in OG5_126633
Mycobacterium tuberculosis	Polyketide synthase Pks12	Get druggable targets OG5_126633	All targets in OG5_126633
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE	Get druggable targets OG5_126633	All targets in OG5_126633
Cryptosporidium hominis	hypothetical protein	Get druggable targets OG5_126633	All targets in OG5_126633
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126633	All targets in OG5_126633
Brugia malayi	oxidoreductase, zinc-binding dehydrogenase family protein	Get druggable targets OG5_126633	All targets in OG5_126633
Neospora caninum	Soraphen polyketide synthase A, related	Get druggable targets OG5_126633	All targets in OG5_126633
Toxoplasma gondii	type I fatty acid synthase, putative	Get druggable targets OG5_126633	All targets in OG5_126633
Mycobacterium tuberculosis	Polyketide synthase Pks2	Get druggable targets OG5_126633	All targets in OG5_126633
Mycobacterium leprae	PROBABLE POLYKETIDE BETA-KETOACYL SYNTHASE PKS4	Get druggable targets OG5_126633	All targets in OG5_126633
Loa Loa (eye worm)	MH2 domain-containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Mycobacterium tuberculosis	Polyketide synthase Pks13	Get druggable targets OG5_126633	All targets in OG5_126633
Mycobacterium leprae	Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas	Get druggable targets OG5_126633	All targets in OG5_126633
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsB	Get druggable targets OG5_126633	All targets in OG5_126633
Mycobacterium ulcerans	Type I modular polyketide synthase	Get druggable targets OG5_126633	All targets in OG5_126633
Cryptosporidium parvum	type I fatty acid synthase	Get druggable targets OG5_126633	All targets in OG5_126633
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsA	Get druggable targets OG5_126633	All targets in OG5_126633
Onchocerca volvulus		Get druggable targets OG5_126633	All targets in OG5_126633
Brugia malayi	MH2 domain containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126633	All targets in OG5_126633
Loa Loa (eye worm)	acyl carrier protein	Get druggable targets OG5_126633	All targets in OG5_126633
Mycobacterium tuberculosis	Probable polyketide synthase Pks5	Get druggable targets OG5_126633	All targets in OG5_126633
Cryptosporidium parvum	polyketide synthase	Get druggable targets OG5_126633	All targets in OG5_126633
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA	Get druggable targets OG5_126633	All targets in OG5_126633
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsA	Get druggable targets OG5_126633	All targets in OG5_126633
Neospora caninum	Short-chain dehydrogenase/reductase SDR, related	Get druggable targets OG5_126633	All targets in OG5_126633
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD	Get druggable targets OG5_126633	All targets in OG5_126633
Mycobacterium tuberculosis	Probable polyketide synthase Pks1	Get druggable targets OG5_126633	All targets in OG5_126633
Mycobacterium leprae	Polyketide synthase Pks13	Get druggable targets OG5_126633	All targets in OG5_126633
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB	Get druggable targets OG5_126633	All targets in OG5_126633
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsE	Get druggable targets OG5_126633	All targets in OG5_126633

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	MH2 domain containing protein	SMAD family member 2	467 aa	405 aa	31.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	smad	0.001	0.0043	0.5
Schistosoma mansoni	Smad4	0.001	0.0043	0.5
Echinococcus granulosus	smad	0.001	0.0043	0.5
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA	0.003	0.1543	0.581
Mycobacterium ulcerans	polyketide synthase Pks13	0.0045	0.2645	1
Toxoplasma gondii	beta-ketoacyl synthase, N-terminal domain-containing protein	0.002	0.076	0.2574
Mycobacterium tuberculosis	Polyketide synthase Pks2	0.0029	0.1475	0.5576
Mycobacterium tuberculosis	Polyketide synthase Pks13	0.0045	0.2645	1
Onchocerca volvulus	Fatty acid synthase homolog	0.0054	0.3331	1
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsA	0.0024	0.1108	0.4188
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsB	0.0024	0.1108	0.4188
Schistosoma mansoni	smad1 5 8 and	0.001	0.0043	0.5
Schistosoma mansoni	smad	0.001	0.0043	0.5
Mycobacterium ulcerans	fatty acid synthase Fas	0.0009	0.0015	0.0056
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB	0.0024	0.1108	0.4155
Echinococcus granulosus	TGF beta signal transducer SmadC	0.001	0.0043	0.5
Brugia malayi	Beta-ketoacyl synthase, N-terminal domain containing protein	0.003	0.1543	0.1543
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	1	1
Mycobacterium tuberculosis	Polyketide synthetase MbtC (polyketide synthase)	0.001	0.0081	0.0306
Loa Loa (eye worm)	AMP-binding enzyme family protein	0.0028	0.1397	0.136
Mycobacterium tuberculosis	Probable polyketide synthase Pks7	0.0032	0.1681	0.6357
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0563	0.0523
Mycobacterium leprae	PROBABLE THIOESTERASE TESA	0.0025	0.1172	0.4398
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsE	0.002	0.0788	0.2981
Mycobacterium tuberculosis	Phenyloxazoline synthase MbtB (phenyloxazoline synthetase)	0.0028	0.1397	0.528
Brugia malayi	MH1 domain containing protein	0.001	0.0043	0.0043
Mycobacterium ulcerans	Type I modular polyketide synthase	0.003	0.1543	0.5834
Mycobacterium ulcerans	thioesterase	0.0025	0.1172	0.443
Mycobacterium tuberculosis	Probable fatty acid synthase Fas (fatty acid synthetase)	0.0009	0.0015	0.0056
Mycobacterium ulcerans	multifunctional mycocerosic acid synthase membrane-associated Mas	0.0032	0.1681	0.6357
Mycobacterium tuberculosis	Probable multifunctional mycocerosic acid synthase membrane-associated Mas	0.0032	0.1681	0.6357
Mycobacterium ulcerans	Type I modular polyketide synthase	0.003	0.1543	0.5834
Toxoplasma gondii	type I fatty acid synthase, putative	0.0021	0.0901	0.3708
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.001	0.0043	0.5
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC	0.0032	0.1681	0.6337
Mycobacterium leprae	Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas	0.0032	0.1681	0.6337
Brugia malayi	Smad1	0.001	0.0043	0.0043
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	1	1
Mycobacterium ulcerans	polyketide synthase Pks9	0.002	0.0788	0.2981
Loa Loa (eye worm)	acyl carrier protein	0.0014	0.034	0.0298
Echinococcus granulosus	mothers against decapentaplegic 5	0.001	0.0043	0.5
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE	0.002	0.0788	0.2941
Loa Loa (eye worm)	hypothetical protein	0.0051	0.3058	0.3028
Loa Loa (eye worm)	fatty acid synthase	0.003	0.1513	0.1477
Mycobacterium tuberculosis	Probable polyketide synthase Pks15	0.0012	0.0216	0.0817
Mycobacterium ulcerans	Type I modular polyketide synthase	0.003	0.1543	0.5834
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsD	0.003	0.1543	0.5834
Mycobacterium ulcerans	polyketide synthase	0.0032	0.1681	0.6357
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsC	0.003	0.1543	0.5834
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.001	0.0043	0.5
Mycobacterium leprae	Polyketide synthase Pks13	0.0045	0.2645	1
Echinococcus granulosus	Smad4	0.001	0.0043	0.5
Echinococcus multilocularis	mothers against decapentaplegic 5	0.001	0.0043	0.5
Mycobacterium ulcerans	thioesterase TesA	0.0025	0.1172	0.443
Brugia malayi	MH1 domain containing protein	0.001	0.0043	0.0043
Brugia malayi	MH2 domain containing protein	0.001	0.0043	0.0043
Schistosoma mansoni	smad1 5 8 and	0.001	0.0043	0.5
Mycobacterium tuberculosis	Probable membrane bound polyketide synthase Pks6	0.0045	0.2645	1
Brugia malayi	oxidoreductase, zinc-binding dehydrogenase family protein	0.0057	0.3538	0.3538
Schistosoma mansoni	smad1 5 8 and	0.001	0.0043	0.5
Mycobacterium tuberculosis	Probable polyketide synthase Pks8	0.0025	0.1137	0.4299
Mycobacterium ulcerans	polyketide synthase	0.003	0.1543	0.5834
Toxoplasma gondii	type I fatty acid synthase, putative	0.0032	0.1681	1
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsC	0.0032	0.1681	0.6357
Brugia malayi	MH2 domain containing protein	0.001	0.0043	0.0043
Echinococcus multilocularis	Smad4	0.001	0.0043	0.5
Mycobacterium tuberculosis	Probable polyketide synthase Pks9	0.0017	0.0582	0.2199
Mycobacterium tuberculosis	Probable polyketide synthase Pks1	0.0022	0.0915	0.3461
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD	0.003	0.1543	0.581
Mycobacterium tuberculosis	Polyketide synthase Pks12	0.0032	0.1681	0.6357
Brugia malayi	AMP-binding enzyme family protein	0.0028	0.1397	0.1397
Onchocerca volvulus		0.0052	0.3193	0.9285
Mycobacterium tuberculosis	Probable polyketide synthase Pks5	0.0029	0.1475	0.5576
Mycobacterium tuberculosis	Probable thioesterase TesA	0.0025	0.1172	0.443
Mycobacterium leprae	Probable polyketide synthase Pks1	0.0032	0.1681	0.6337
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsA	0.003	0.1543	0.5834
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsD	0.003	0.1543	0.5834

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	3.67 uM	PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory)	ChEMBL.	No reference
IC50 (functional)	4.73 uM	PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	11.2202 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860]	ChEMBL.	No reference
Potency (functional)	22.3872 uM	PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	23.1093 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	28.1838 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	32.6427 uM	PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648]	ChEMBL.	No reference
Potency (functional)	39.8107 uM	PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	63.0957 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402]	ChEMBL.	No reference
Potency (functional)	70.7946 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of mutant isocitrate dehydrogenase 1 (IDH1): qHTS. (Class of assay: confirmatory)	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: CHEMBL1729278

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1559883