TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 541.308 | Formula: C24H28BrCl2N3O2
H donors: 1 H acceptors: 2 LogP: 4.98 Rotable bonds: 11
Rule of 5 violations (Lipinski): 2
SMILES: CN(CCN(C(=O)[C@@H](NC(=O)C1(CC1)c1ccc(cc1Cl)Cl)Cc1ccc(cc1)Br)C)C
InChi: 1S/C24H28BrCl2N3O2/c1-29(2)12-13-30(3)22(31)21(14-16-4-6-17(25)7-5-16)28-23(32)24(10-11-24)19-9-8-18(26)15-20(19)27/h4-9,15,21H,10-14H2,1-3H3,(H,28,32)/t21-/m0/s1
InChiKey: BAEIXDSVHABCNB-NRFANRHFSA-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	cytochrome P450, family 3, subfamily A, polypeptide 4	Starlite/ChEMBL	References
Homo sapiens	UDP-glucose ceramide glucosyltransferase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	Cytochrome P450 family protein	Get druggable targets OG5_126554	All targets in OG5_126554
Onchocerca volvulus	Ceramide glucosyltransferase homolog	Get druggable targets OG5_129848	All targets in OG5_129848
Loa Loa (eye worm)	CYP4Cod1	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
Schistosoma mansoni	ceramide glucosyltransferase	Get druggable targets OG5_129848	All targets in OG5_129848
Trypanosoma congolense	cytochrome P450, putative	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
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	Get druggable targets OG5_126554	All targets in OG5_126554
Echinococcus granulosus	ceramide glucosyltransferase	Get druggable targets OG5_129848	All targets in OG5_129848
Loa Loa (eye worm)	ceramide glucosyltransferase	Get druggable targets OG5_129848	All targets in OG5_129848
Candida albicans	cytochrome P450 56	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
Trypanosoma brucei	cytochrome P450, putative	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
Candida albicans	ceramide glucosyltransferase	Get druggable targets OG5_129848	All targets in OG5_129848
Leishmania infantum	cytochrome p450-like protein	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
Brugia malayi	Ceramide glucosyltransferase	Get druggable targets OG5_129848	All targets in OG5_129848
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	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
Echinococcus multilocularis	ceramide glucosyltransferase	Get druggable targets OG5_129848	All targets in OG5_129848
Leishmania donovani	cytochrome p450-like protein	Get druggable targets OG5_126554	All targets in OG5_126554
Schistosoma japonicum	ko:K00720 ceramide glucosyltransferase [EC2.4.1.80], putative	Get druggable targets OG5_129848	All targets in OG5_129848
Trypanosoma cruzi	cytochrome P450, putative	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
Schistosoma japonicum	Ceramide glucosyltransferase, putative	Get druggable targets OG5_129848	All targets in OG5_129848
Candida albicans	ceramide glucosyltransferase	Get druggable targets OG5_129848	All targets in OG5_129848
Loa Loa (eye worm)	cytochrome P450 family protein	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
Schistosoma mansoni	ceramide glucosyltransferase	Get druggable targets OG5_129848	All targets in OG5_129848
Trypanosoma brucei gambiense	cytochrome P450, putative	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

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	mixed-lineage leukemia protein mll	0.0065	0.13	0.1247
Brugia malayi	latrophilin 2 splice variant baaae	0.0036	0.063	0.0779
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0136	0.0208
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0053	0.1024	0.1391
Schistosoma mansoni	intermediate filament proteins	0.0029	0.0452	0.0394
Loa Loa (eye worm)	hypothetical protein	0.0036	0.063	0.0959
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0184	0.4114	0.4114
Echinococcus granulosus	intermediate filament protein	0.0029	0.0452	0.0452
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0091	0.0138
Loa Loa (eye worm)	hypothetical protein	0.0053	0.1024	0.1559
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0053	0.1024	0.1559
Trypanosoma cruzi	PAB1-binding protein , putative	0.0027	0.0408	0.4573
Toxoplasma gondii	glycosyl hydrolase, family 31 protein	0.0041	0.074	0.4551
Trichomonas vaginalis	alpha-glucosidase, putative	0.0041	0.074	1
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0017	0.0172	0.0172
Echinococcus multilocularis	lamin	0.0029	0.0452	0.0452
Onchocerca volvulus		0.003	0.0496	0.0559
Trypanosoma cruzi	hypothetical protein, conserved	0.0041	0.074	1
Brugia malayi	cytoplasmic intermediate filament protein	0.0015	0.0139	0.0017
Schistosoma mansoni	hypothetical protein	0.0434	1	1
Trichomonas vaginalis	alpha-glucosidase, putative	0.0041	0.074	1
Brugia malayi	Intermediate filament tail domain containing protein	0.0029	0.0452	0.0503
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0017	0.0172	0.0172
Schistosoma mansoni	ceramide glucosyltransferase	0.0288	0.6566	0.6545
Echinococcus granulosus	cytoplasmic intermediate filament protein	0.0014	0.0103	0.0103
Trichomonas vaginalis	maltase-glucoamylase, putative	0.0041	0.074	1
Brugia malayi	Latrophilin receptor protein 2	0.0017	0.0172	0.0069
Onchocerca volvulus		0.0029	0.0452	0.0491
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0452	0.0688
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0029	0.0452	0.0688
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0184	0.4114	0.4114
Echinococcus multilocularis	lamin dm0	0.0029	0.0452	0.0452
Leishmania major	glycosyl hydrolase-like protein	0.0015	0.0136	0.0135
Schistosoma mansoni	alpha glucosidase	0.0041	0.074	0.0684
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0017	0.0172	0.0262
Echinococcus granulosus	lysosomal alpha glucosidase	0.0184	0.4114	0.4114
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0103	0.0157
Echinococcus granulosus	neutral alpha glucosidase AB	0.0041	0.074	0.074
Echinococcus granulosus	lamin dm0	0.0029	0.0452	0.0452
Plasmodium falciparum	ataxin-2 like protein, putative	0.0027	0.0408	0.5
Trichomonas vaginalis	sucrase-isomaltase, putative	0.0041	0.074	1
Loa Loa (eye worm)	intermediate filament protein	0.0029	0.0452	0.0688
Schistosoma mansoni	hypothetical protein	0.0017	0.0172	0.0112
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0184	0.4114	0.6265
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0172	0.0262
Trypanosoma cruzi	PAB1-binding protein , putative	0.0027	0.0408	0.4573
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0015	0.0136	0.0013
Echinococcus multilocularis	GPCR, family 2	0.0017	0.0172	0.0172
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0012	0.006	0.006
Trichomonas vaginalis	alpha-glucosidase, putative	0.0041	0.074	1
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0012	0.006	0.006
Echinococcus multilocularis	cytoplasmic intermediate filament protein	0.0014	0.0103	0.0103
Brugia malayi	CXXC zinc finger family protein	0.003	0.0496	0.0571
Leishmania major	hypothetical protein, conserved	0.0027	0.0408	0.4573
Schistosoma mansoni	hypothetical protein	0.0017	0.0172	0.0112
Trichomonas vaginalis	alpha-glucosidase, putative	0.0041	0.074	1
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0408	0.0621
Onchocerca volvulus		0.0029	0.0452	0.0491
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0041	0.074	0.0951
Trypanosoma brucei	glycosyl hydrolase-like protein	0.0015	0.0136	0.0135
Brugia malayi	hypothetical protein	0.0017	0.0185	0.0088
Echinococcus granulosus	ceramide glucosyltransferase	0.0288	0.6566	0.6566
Trichomonas vaginalis	alpha-glucosidase, putative	0.0041	0.074	1
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0017	0.0172	0.0069
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0041	0.074	0.1127
Loa Loa (eye worm)	CYP4Cod1	0.0015	0.0128	0.0195
Brugia malayi	hypothetical protein	0.0027	0.0408	0.0435
Trypanosoma cruzi	hypothetical protein, conserved	0.0041	0.074	1
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0017	0.0172	0.0172
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0041	0.074	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0053	0.1024	0.1391
Schistosoma mansoni	ceramide glucosyltransferase	0.0288	0.6566	0.6545
Echinococcus granulosus	GPCR family 2	0.0017	0.0172	0.0172
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0041	0.074	1
Brugia malayi	intermediate filament protein	0.0029	0.0452	0.0503
Schistosoma mansoni	lamin	0.0029	0.0452	0.0394
Echinococcus granulosus	lamin	0.0029	0.0452	0.0452
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0027	0.0042
Echinococcus multilocularis	musashi	0.0029	0.0452	0.0452
Echinococcus multilocularis	ceramide glucosyltransferase	0.0288	0.6566	0.6566
Echinococcus multilocularis	dnaJ subfamily B	0.0434	1	1
Loa Loa (eye worm)	ceramide glucosyltransferase	0.0288	0.6566	1
Schistosoma mansoni	cpg binding protein	0.003	0.0496	0.0438
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0041	0.074	1
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0015	0.0128	0.5
Schistosoma mansoni	alpha-glucosidase	0.0158	0.351	0.347
Trypanosoma cruzi	glycosyl hydrolase-like protein, putative	0.0015	0.0136	0.0135
Schistosoma mansoni	alpha-glucosidase	0.0158	0.351	0.347
Brugia malayi	Ceramide glucosyltransferase	0.0288	0.6566	1
Echinococcus multilocularis	cpg binding protein	0.0032	0.0537	0.0537
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0091	0.0138
Schistosoma mansoni	cpg binding protein	0.0032	0.0537	0.0479
Schistosoma mansoni	hypothetical protein	0.0017	0.0172	0.0112
Onchocerca volvulus	Ceramide glucosyltransferase homolog	0.0288	0.6566	1
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0041	0.074	1
Loa Loa (eye worm)	cytochrome P450 family protein	0.0015	0.0128	0.0195
Trypanosoma cruzi	glycosyl hydrolase-like protein, putative	0.0015	0.0136	0.0135
Schistosoma mansoni	cpg binding protein	0.0032	0.0537	0.0479
Giardia lamblia	Ceramide glucosyltransferase	0.0131	0.2855	0.5
Schistosoma mansoni	hypothetical protein	0.0036	0.063	0.0573
Loa Loa (eye worm)	CXXC zinc finger family protein	0.003	0.0496	0.0755
Schistosoma mansoni	lamin	0.0029	0.0452	0.0394
Loa Loa (eye worm)	cytochrome P450 family protein	0.0015	0.0128	0.0195
Trypanosoma brucei	PAB1-binding protein , putative	0.0027	0.0408	0.4573
Trypanosoma brucei	glucosidase, putative	0.0041	0.074	1
Echinococcus granulosus	cpg binding protein	0.0032	0.0537	0.0537
Plasmodium vivax	ataxin-2 like protein, putative	0.0027	0.0408	0.5
Echinococcus multilocularis	neutral alpha glucosidase AB	0.0041	0.074	0.074
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0058	0.1138	1
Loa Loa (eye worm)	hypothetical protein	0.0028	0.044	0.0669
Schistosoma mansoni	hypothetical protein	0.0017	0.0172	0.0112
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0017	0.0172	0.0172
Onchocerca volvulus		0.0106	0.2286	0.3343
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0015	0.0139	0.0212
Plasmodium falciparum	ataxin-2 like protein, putative	0.0027	0.0408	0.5
Leishmania major	alpha glucosidase II subunit, putative	0.0041	0.074	1
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0184	0.4114	0.6191

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 4 nM	Inhibition of GCS assessed as amount of UDP glucose after 3 hrs by Fluorometry analysis	ChEMBL.	22497444
IC50 (binding)	= 10 nM	Inhibition of GCS in human A549 cells assessed as decrease in GM1 synthesis after 72 hrs by Fluorescence assay	ChEMBL.	22497444
IC50 (ADMET)	= 7800 nM	Inhibition of human CYP3A4 using testosterone as substrate after 45 mins	ChEMBL.	22497444

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: CHEMBL2163839

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 1678104