TDR Targets

Basic information

Technical information

TDR Targets ID: 1445421
Name: SDCCGMLS-0091685.P001
MW: 493.552 | Formula: C27H31N3O6
H donors: 0 H acceptors: 5 LogP: 1.23 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: COCCN1C(=O)N2[C@@](C1=O)(Cc1ccccc1)[C@H]1C(=C(C2=O)CC)CC[C@@H]2[C@H]1C(=O)N(C2=O)CC
InChi: 1S/C27H31N3O6/c1-4-17-18-11-12-19-20(24(33)28(5-2)22(19)31)21(18)27(15-16-9-7-6-8-10-16)25(34)29(13-14-36-3)26(35)30(27)23(17)32/h6-10,19-21H,4-5,11-15H2,1-3H3/t19-,20-,21+,27+/m1/s1
InChiKey: ZLUZHRXRIKIPHT-MEFYPOPPSA-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

NCGC00142140-01
UPCMLD11APGC001172:001

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	cytochrome P450, family 3, subfamily A, polypeptide 4	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Leishmania donovani	cytochrome p450-like protein	Get druggable targets OG5_126554	All targets in OG5_126554
Loa Loa (eye worm)	CYP4Cod1	Get druggable targets OG5_126554	All targets in OG5_126554
Leishmania major	cytochrome p450-like protein	Get druggable targets OG5_126554	All targets in OG5_126554
Brugia malayi	Cytochrome P450 family protein	Get druggable targets OG5_126554	All targets in OG5_126554
Candida albicans	cytochrome P450 556	Get druggable targets OG5_126554	All targets in OG5_126554
Trypanosoma cruzi	cytochrome P450, putative	Get druggable targets OG5_126554	All targets in OG5_126554
Loa Loa (eye worm)	cytochrome P450 family protein	Get druggable targets OG5_126554	All targets in OG5_126554
Leishmania infantum	cytochrome p450-like protein	Get druggable targets OG5_126554	All targets in OG5_126554
Trypanosoma cruzi	cytochrome P450, putative	Get druggable targets OG5_126554	All targets in OG5_126554
Trypanosoma congolense	cytochrome P450, putative	Get druggable targets OG5_126554	All targets in OG5_126554
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	Get druggable targets OG5_126554	All targets in OG5_126554
Trypanosoma brucei	cytochrome P450, putative	Get druggable targets OG5_126554	All targets in OG5_126554
Candida albicans	similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11	Get druggable targets OG5_126554	All targets in OG5_126554
Trypanosoma brucei gambiense	cytochrome P450, putative	Get druggable targets OG5_126554	All targets in OG5_126554
Candida albicans	similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11	Get druggable targets OG5_126554	All targets in OG5_126554
Candida albicans	closely related to C.maltosa N-alkane-inducible cytochrome P-450, alkane hydroxylating monooxygenase CYP52A3-b aka P450Alk1A (BA	Get druggable targets OG5_126554	All targets in OG5_126554
Leishmania braziliensis	cytochrome p450-like protein	Get druggable targets OG5_126554	All targets in OG5_126554
Brugia malayi	Cytochrome P450 family protein	Get druggable targets OG5_126554	All targets in OG5_126554
Leishmania mexicana	cytochrome p450-like protein	Get druggable targets OG5_126554	All targets in OG5_126554
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126554	All targets in OG5_126554
Loa Loa (eye worm)	cytochrome P450 family protein	Get druggable targets OG5_126554	All targets in OG5_126554
Candida albicans	cytochrome P450 56	Get druggable targets OG5_126554	All targets in OG5_126554

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 3, subfamily A, polypeptide 4	502 aa	492 aa	24.2 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	RAR-like nuclear receptor	0.001	0.0114	0.0114
Brugia malayi	Thioredoxin reductase	0.0044	0.2727	0.3402
Brugia malayi	TAR-binding protein	0.006	0.3855	0.4872
Brugia malayi	cytoplasmic intermediate filament protein	0.0014	0.0419	0.0397
Brugia malayi	Cytochrome P450 family protein	0.0015	0.0513	0.052
Schistosoma mansoni	tar DNA-binding protein	0.006	0.3855	0.3855
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase	0.0015	0.0556	1
Echinococcus multilocularis	Peptidase C19, ubiquitin carboxyl terminal hydrolase 2	0.0035	0.2003	0.5195
Echinococcus granulosus	ecdysone induced protein 78C	0.001	0.0114	0.0297
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase, LpdB	0.0015	0.0556	1
Schistosoma mansoni	tar DNA-binding protein	0.006	0.3855	0.3855
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0015	0.0556	0.0191
Echinococcus granulosus	lamin	0.0025	0.1299	0.337
Schistosoma mansoni	tar DNA-binding protein	0.006	0.3855	0.3855
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0319	0.0266
Brugia malayi	intermediate filament protein	0.0025	0.1299	0.1543
Plasmodium vivax	thioredoxin reductase, putative	0.0044	0.2727	1
Chlamydia trachomatis	dihydrolipoyl dehydrogenase	0.0015	0.0556	0.5
Brugia malayi	MH2 domain containing protein	0.0112	0.7793	1
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0044	0.2727	0.3483
Echinococcus multilocularis	thyroid hormone receptor alpha	0.001	0.0114	0.0297
Schistosoma mansoni	ubiquitin-specific peptidase 2 (C19 family)	0.0035	0.2003	0.2003
Treponema pallidum	NADH oxidase	0.0015	0.0556	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0112	0.7793	1
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.001	0.0114	0.0114
Trichomonas vaginalis	Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase	0.0035	0.2003	1
Echinococcus granulosus	cytoplasmic intermediate filament protein	0.0012	0.0319	0.0827
Trypanosoma brucei	trypanothione reductase	0.0044	0.2727	1
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0015	0.0556	0.0191
Echinococcus granulosus	Peptidase C19 ubiquitin carboxyl terminal hydrolase 2	0.0035	0.2003	0.5195
Leishmania major	2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein	0.0015	0.0556	0.0191
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.001	0.0114	0.0297
Schistosoma mansoni	dihydrolipoamide dehydrogenase	0.0015	0.0556	0.0556
Trypanosoma brucei	dihydrolipoamide dehydrogenase, point mutation	0.0015	0.0556	0.0191
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.001	0.0114	0.0297
Brugia malayi	RNA binding protein	0.006	0.3855	0.4872
Brugia malayi	Cytochrome P450 family protein	0.0015	0.0513	0.052
Echinococcus granulosus	intermediate filament protein	0.0025	0.1299	0.337
Trypanosoma cruzi	trypanothione reductase, putative	0.0015	0.0556	0.0191
Echinococcus multilocularis	ubiquitin carboxyl terminal hydrolase 8	0.0035	0.2003	0.5195
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.001	0.0114	0.0297
Plasmodium falciparum	thioredoxin reductase	0.0044	0.2727	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.2003	0.2459
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0194	0.0104
Mycobacterium ulcerans	flavoprotein disulfide reductase	0.0015	0.0556	1
Loa Loa (eye worm)	hypothetical protein	0.0025	0.1265	0.1498
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0015	0.0513	0.9239
Schistosoma mansoni	steroid hormone receptor ad4bp	0.001	0.0114	0.0114
Echinococcus granulosus	thioredoxin glutathione reductase	0.0044	0.2727	0.7073
Brugia malayi	Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein	0.0011	0.025	0.0177
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0015	0.0556	0.0191
Trichomonas vaginalis	mercuric reductase, putative	0.0015	0.0556	0.2774
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0102	0.6983	0.892
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.001	0.0114	0.0114
Leishmania major	ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative	0.0035	0.2003	0.6729
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0015	0.0556	0.0191
Schistosoma mansoni	thyroid hormone receptor	0.001	0.0114	0.0114
Brugia malayi	Intermediate filament tail domain containing protein	0.0025	0.1299	0.1543
Trypanosoma cruzi	trypanothione reductase, putative	0.0044	0.2727	1
Brugia malayi	alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase	0.0011	0.025	0.0177
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.006	0.3855	0.4872
Plasmodium vivax	glutathione reductase, putative	0.0044	0.2727	1
Echinococcus multilocularis	lamin	0.0025	0.1299	0.337
Echinococcus multilocularis	musashi	0.0025	0.1299	0.337
Schistosoma mansoni	intermediate filament proteins	0.0025	0.1299	0.1299
Mycobacterium tuberculosis	Probable oxidoreductase	0.0113	0.7829	1
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.001	0.0114	0.0297
Echinococcus multilocularis	ecdysone induced protein 78C	0.001	0.0114	0.0297
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0102	0.6983	0.892
Schistosoma mansoni	ubiquitin-specific peptidase 8 (C19 family)	0.0035	0.2003	0.2003
Trichomonas vaginalis	conserved hypothetical protein	0.0035	0.2003	1
Schistosoma mansoni	lamin	0.0025	0.1299	0.1299
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.001	0.0114	0.0297
Mycobacterium leprae	PROBABLE NADH DEHYDROGENASE NDH	0.0102	0.6983	0.892
Loa Loa (eye worm)	thioredoxin reductase	0.0044	0.2727	0.3402
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.001	0.0114	0.0297
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0015	0.0556	1
Echinococcus multilocularis	ubiquitin specific protease 41	0.0035	0.2003	0.5195
Onchocerca volvulus		0.0025	0.1299	1
Schistosoma mansoni	thyroid hormone receptor	0.001	0.0114	0.0114
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.001	0.0114	0.0297
Leishmania major	trypanothione reductase	0.0044	0.2727	1
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0102	0.6983	0.892
Trypanosoma brucei	dihydrolipoyl dehydrogenase	0.0015	0.0556	0.0191
Schistosoma mansoni	tar DNA-binding protein	0.006	0.3855	0.3855
Loa Loa (eye worm)	glutathione reductase	0.0044	0.2727	0.3402
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.001	0.0114	0.0114
Echinococcus granulosus	ubiquitin specific protease 41	0.0035	0.2003	0.5195
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.001	0.0114	0.0297
Echinococcus granulosus	tar DNA binding protein	0.006	0.3855	1
Schistosoma mansoni	nuclear hormone receptor	0.001	0.0114	0.0114
Brugia malayi	dihydrolipoyl dehydrogenase, mitochondrial precursor, putative	0.0015	0.0556	0.0575
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0015	0.0556	1
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0015	0.0556	0.0191
Trichomonas vaginalis	glutathione reductase, putative	0.0015	0.0556	0.2774
Trypanosoma cruzi	ubiquitin carboxyl-terminal hydrolase, putative	0.0035	0.2003	0.6729
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0113	0.7829	1
Echinococcus multilocularis	dihydrolipoamide dehydrogenase	0.0015	0.0556	0.1441
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.001	0.0114	0.0114
Loa Loa (eye worm)	TAR-binding protein	0.006	0.3855	0.4872
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.001	0.0114	0.0297
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.001	0.0114	0.0297
Echinococcus granulosus	ubiquitin carboxyl terminal hydrolase 8	0.0035	0.2003	0.5195
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0113	0.7829	1
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0284	0.0221
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0015	0.0556	0.0191
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0015	0.0556	0.0191
Echinococcus multilocularis	cytoplasmic intermediate filament protein	0.0012	0.0319	0.0827
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0113	0.7829	1
Schistosoma mansoni	coup transcription factor	0.001	0.0114	0.0114
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.001	0.0114	0.0114
Entamoeba histolytica	ubiquitin carboxyl-terminal hydrolase domain containing protein	0.0035	0.2003	0.5
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0015	0.0556	0.0191
Schistosoma mansoni	tar DNA-binding protein	0.006	0.3855	0.3855
Loa Loa (eye worm)	CYP4Cod1	0.0015	0.0513	0.052
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0044	0.2727	0.7073
Mycobacterium tuberculosis	Probable reductase	0.0102	0.6983	0.892
Loa Loa (eye worm)	RNA binding protein	0.006	0.3855	0.4872
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.001	0.0114	0.0297
Echinococcus granulosus	dihydrolipoamide dehydrogenase	0.0015	0.0556	0.1441
Echinococcus granulosus	lamin dm0	0.0025	0.1299	0.337
Loa Loa (eye worm)	cytochrome P450 family protein	0.0015	0.0513	0.052
Brugia malayi	Ubiquitin carboxyl-terminal hydrolase family protein	0.0035	0.2003	0.2459
Mycobacterium tuberculosis	Probable dehydrogenase	0.0102	0.6983	0.892
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0014	0.0419	0.0397
Trypanosoma brucei	ubiquitin carboxyl-terminal hydrolase, putative	0.0035	0.2003	0.6729
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0284	0.0221
Loa Loa (eye worm)	transcription factor SMAD2	0.0112	0.7793	1
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0015	0.0556	0.0191
Echinococcus multilocularis	FTZ F1 alpha	0.001	0.0114	0.0297
Brugia malayi	glutathione reductase	0.0044	0.2727	0.3402
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0015	0.0556	0.0191
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.001	0.0114	0.0297
Echinococcus multilocularis	lamin dm0	0.0025	0.1299	0.337
Echinococcus granulosus	FTZ F1 alpha	0.001	0.0114	0.0297
Giardia lamblia	Ubiquitin carboxyl-terminal hydrolase 4	0.0035	0.2003	1
Toxoplasma gondii	thioredoxin reductase	0.0044	0.2727	1
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0015	0.0556	0.0191
Schistosoma mansoni	lamin	0.0025	0.1299	0.1299
Leishmania major	acetoin dehydrogenase e3 component-like protein	0.0015	0.0556	0.0191
Loa Loa (eye worm)	cytochrome P450 family protein	0.0015	0.0513	0.052
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.001	0.0114	0.0297
Schistosoma mansoni	retinoic acid receptor RXR	0.001	0.0114	0.0114
Echinococcus multilocularis	tar DNA binding protein	0.006	0.3855	1
Trypanosoma cruzi	ubiquitin carboxyl-terminal hydrolase, putative	0.0035	0.2003	0.6729
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0025	0.1299	0.1543
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0102	0.6983	0.892
Brugia malayi	RNA recognition motif domain containing protein	0.006	0.3855	0.4872
Loa Loa (eye worm)	intermediate filament protein	0.0025	0.1299	0.1543
Mycobacterium tuberculosis	Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot	0.0015	0.0556	0.071
Loa Loa (eye worm)	hypothetical protein	0.0025	0.1299	0.1543
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0015	0.0556	0.0191
Plasmodium falciparum	glutathione reductase	0.0044	0.2727	1
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.001	0.0114	0.0114
Trichomonas vaginalis	Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase	0.0035	0.2003	1
Onchocerca volvulus		0.0025	0.1299	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (ADMET)	= 15.8489 um	PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]	ChEMBL.	No reference
Potency (ADMET)	= 15.8489 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]	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: CHEMBL1599096

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 1445421