TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 614.778 | Formula: C35H46N6O4
H donors: 2 H acceptors: 4 LogP: 2.7 Rotable bonds: 12
Rule of 5 violations (Lipinski): 2
SMILES: O=C(CC1C[C@H](C(=O)N2CCOCC2)[C@@]2(N(C1=O)CCc1c2[nH]c2c1cccc2)CCC1CCCC1)NCCCn1cncc1
InChi: 1S/C35H46N6O4/c42-31(37-13-5-15-39-17-14-36-24-39)23-26-22-29(34(44)40-18-20-45-21-19-40)35(12-10-25-6-1-2-7-25)32-28(11-16-41(35)33(26)43)27-8-3-4-9-30(27)38-32/h3-4,8-9,14,17,24-26,29,38H,1-2,5-7,10-13,15-16,18-23H2,(H,37,42)/t26?,29-,35+/m1/s1
InChiKey: SAHWSSXAGBDIID-ICYBTLHLSA-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	fatty acid synthase	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Mycobacterium tuberculosis	Probable polyketide synthase Pks8	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
Brugia malayi	Beta-ketoacyl synthase, N-terminal domain containing protein	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
Mycobacterium tuberculosis	Polyketide synthase Pks12	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
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsE	Get druggable targets OG5_126633	All targets in OG5_126633
Mycobacterium ulcerans	polyketide synthase Pks9	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 ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsC	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	Probable polyketide synthase Pks15	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 leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA	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
Mycobacterium ulcerans	Type I modular polyketide synthase	Get druggable targets OG5_126633	All targets in OG5_126633
Onchocerca volvulus		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 ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsA	Get druggable targets OG5_126633	All targets in OG5_126633
Cryptosporidium parvum	polyketide synthase	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 tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsB	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
Mycobacterium tuberculosis	Probable polyketide synthase Pks7	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 ulcerans	polyketide synthase	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
Neospora caninum	KR domain domain-containing protein, putative	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 ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsB	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
Mycobacterium tuberculosis	Probable polyketide beta-ketoacyl synthase Pks3	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 multifunctional mycocerosic acid synthase membrane associated enzyme Mas	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 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
Mycobacterium tuberculosis	Probable membrane bound polyketide synthase Pks6	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 ulcerans	Type I modular polyketide 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
Toxoplasma gondii	AMP-binding enzyme domain-containing 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
Toxoplasma gondii	type I fatty acid synthase, putative	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
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsD	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 leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE	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	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB	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
Cryptosporidium hominis	hypothetical protein	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
Cryptosporidium parvum	type I fatty acid synthase	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
Brugia malayi	oxidoreductase, zinc-binding dehydrogenase family 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
Mycobacterium tuberculosis	Polyketide synthase Pks13	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
Cryptosporidium hominis	hypothetical protein	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

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)	fatty acid synthase	0.003	0.3786	0.333
Mycobacterium tuberculosis	Probable polyketide synthase Pks7	0.0032	0.423	0.6242
Mycobacterium tuberculosis	Phenyloxazoline synthase MbtB (phenyloxazoline synthetase)	0.0028	0.3478	0.5131
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE	0.002	0.187	0.0826
Mycobacterium tuberculosis	Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM)	0.0018	0.1428	0.2107
Mycobacterium tuberculosis	Probable thioesterase TesA	0.0025	0.2883	0.4254
Brugia malayi	Cytochrome P450 family protein	0.0026	0.3137	0.1994
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsA	0.0024	0.2714	0.2404
Mycobacterium tuberculosis	Probable cytochrome P450 128 Cyp128	0.0018	0.1428	0.2107
Mycobacterium ulcerans	polyketide synthase	0.0032	0.423	0.5239
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA	0.003	0.3865	0.4555
Mycobacterium ulcerans	thioesterase	0.0025	0.2883	0.272
Mycobacterium tuberculosis	Probable polyketide synthase Pks9	0.0017	0.1324	0.1953
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsC	0.003	0.3865	0.5702
Mycobacterium tuberculosis	Possible cytochrome P450 135B1 Cyp135B1	0.0018	0.1428	0.2107
Mycobacterium tuberculosis	Probable cytochrome P450 124 Cyp124	0.0018	0.1428	0.2107
Toxoplasma gondii	cytochrome p450 superfamily protein	0.0018	0.1428	0.1452
Loa Loa (eye worm)	cytochrome P450 family protein	0.0026	0.3137	0.2634
Mycobacterium leprae	PROBABLE THIOESTERASE TESA	0.0025	0.2883	0.272
Onchocerca volvulus		0.0052	0.8226	0.728
Mycobacterium tuberculosis	Probable cytochrome P450 123 Cyp123	0.0018	0.1428	0.2107
Mycobacterium tuberculosis	Probable cytochrome P450 144 Cyp144	0.0018	0.1428	0.2107
Trypanosoma cruzi	cytochrome P450, putative	0.0026	0.3137	1
Mycobacterium tuberculosis	Polyketide synthase Pks12	0.0032	0.423	0.6242
Mycobacterium leprae	Polyketide synthase Pks13	0.0045	0.6777	1
Mycobacterium ulcerans	thioesterase TesA	0.0025	0.2883	0.272
Mycobacterium tuberculosis	Probable cytochrome P450 139 Cyp139	0.0018	0.1428	0.2107
Brugia malayi	Cytochrome P450 family protein	0.0026	0.3137	0.1994
Mycobacterium tuberculosis	Probable cytochrome P450 125 Cyp125	0.0018	0.1428	0.2107
Toxoplasma gondii	type I fatty acid synthase, putative	0.0021	0.2168	0.3708
Mycobacterium tuberculosis	Probable polyketide synthase Pks5	0.0029	0.3684	0.5436
Loa Loa (eye worm)	AMP-binding enzyme family protein	0.0028	0.3478	0.2999
Toxoplasma gondii	type I fatty acid synthase, putative	0.0032	0.423	1
Mycobacterium tuberculosis	Probable cytochrome P450 141 Cyp141	0.0018	0.1428	0.2107
Mycobacterium tuberculosis	Probable cytochrome P450 132 Cyp132	0.0018	0.1428	0.2107
Mycobacterium ulcerans	Type I modular polyketide synthase	0.003	0.3865	0.4555
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsA	0.003	0.3865	0.5702
Mycobacterium tuberculosis	Probable cytochrome P450 136 Cyp136	0.0018	0.1428	0.2107
Mycobacterium tuberculosis	Probable cytochrome P450 monooxygenase 142 Cyp142	0.0018	0.1428	0.2107
Brugia malayi	AMP-binding enzyme family protein	0.0028	0.3478	0.2391
Mycobacterium tuberculosis	Probable cytochrome P450 140 Cyp140	0.0018	0.1428	0.2107
Mycobacterium tuberculosis	Polyketide synthase Pks13	0.0045	0.6777	1
Mycobacterium tuberculosis	Probable cytochrome P450 143 Cyp143	0.0018	0.1428	0.2107
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsE	0.002	0.187	0.0826
Onchocerca volvulus	Fatty acid synthase homolog	0.0054	0.8591	0.784
Mycobacterium tuberculosis	Probable multifunctional mycocerosic acid synthase membrane-associated Mas	0.0032	0.423	0.6242
Loa Loa (eye worm)	cytochrome P450	0.0018	0.1428	0.0799
Mycobacterium tuberculosis	Cytochrome P450 121 Cyp121	0.0018	0.1428	0.2107
Mycobacterium tuberculosis	Possible cytochrome P450 126 Cyp126	0.0018	0.1428	0.2107
Mycobacterium ulcerans	Type I modular polyketide synthase	0.003	0.3865	0.4555
Brugia malayi	Beta-ketoacyl synthase, N-terminal domain containing protein	0.003	0.3865	0.2843
Mycobacterium tuberculosis	Probable polyketide synthase Pks8	0.0025	0.2792	0.4119
Mycobacterium ulcerans	Type I modular polyketide synthase	0.003	0.3865	0.4555
Mycobacterium tuberculosis	Probable membrane bound polyketide synthase Pks6	0.0045	0.6777	1
Loa Loa (eye worm)	CYP4Cod1	0.0026	0.3137	0.2634
Loa Loa (eye worm)	hypothetical protein	0.0017	0.1275	0.0635
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsD	0.003	0.3865	0.5702
Mycobacterium tuberculosis	Probable cytochrome P450 138 Cyp138	0.0018	0.1428	0.2107
Loa Loa (eye worm)	cytochrome P450 family protein	0.0056	0.8873	0.879
Toxoplasma gondii	beta-ketoacyl synthase, N-terminal domain-containing protein	0.002	0.1796	0.2574
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsD	0.003	0.3865	0.4555
Mycobacterium leprae	Probable polyketide synthase Pks1	0.0032	0.423	0.5239
Mycobacterium tuberculosis	Polyketide synthase Pks2	0.0029	0.3684	0.5436
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD	0.003	0.3865	0.4555
Mycobacterium ulcerans	polyketide synthase	0.003	0.3865	0.4555
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsC	0.0032	0.423	0.5239
Trypanosoma cruzi	cytochrome P450, putative	0.0026	0.3137	1
Mycobacterium tuberculosis	Possible cytochrome P450 135A1 Cyp135A1	0.0018	0.1428	0.2107
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsB	0.0024	0.2714	0.2404
Mycobacterium tuberculosis	Probable cytochrome P450 137 Cyp137	0.0018	0.1428	0.2107
Mycobacterium tuberculosis	Probable polyketide synthase Pks1	0.0022	0.2206	0.3255
Mycobacterium ulcerans	multifunctional mycocerosic acid synthase membrane-associated Mas	0.0032	0.423	0.5239
Mycobacterium leprae	Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas	0.0032	0.423	0.5239
Mycobacterium ulcerans	polyketide synthase Pks9	0.002	0.187	0.0826
Loa Loa (eye worm)	cytochrome P450 family protein	0.0026	0.3137	0.2634
Leishmania major	cytochrome p450-like protein	0.0026	0.3137	1
Mycobacterium tuberculosis	Probable cytochrome P450 130 Cyp130	0.0018	0.1428	0.2107
Mycobacterium tuberculosis	Probable polyketide synthase Pks15	0.0012	0.0357	0.0527
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC	0.0032	0.423	0.5239
Mycobacterium ulcerans	polyketide synthase Pks13	0.0045	0.6777	1
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0026	0.3137	0.3195
Trypanosoma brucei	cytochrome P450, putative	0.0026	0.3137	1
Brugia malayi	Cytochrome P450 family protein	0.0056	0.8873	0.8685
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB	0.0024	0.2714	0.2404
Brugia malayi	oxidoreductase, zinc-binding dehydrogenase family protein	0.0057	0.9138	0.8994
Loa Loa (eye worm)	hypothetical protein	0.0051	0.7869	0.7712

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	2.7 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
IC50 (functional)	4.37 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
Potency (functional)	56.2341 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)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	ChEMBL.	No reference
Potency (functional)	100 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636]	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: CHEMBL1736748

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1514003