TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 529.286 | Formula: C24H25Cl4N3O2
H donors: 2 H acceptors: 2 LogP: 5.29 Rotable bonds: 8
Rule of 5 violations (Lipinski): 2
SMILES: C[C@@H]1NCCN(C1)C(=O)[C@@H](NC(=O)C1(CC1)c1ccc(cc1Cl)Cl)Cc1ccc(cc1Cl)Cl
InChi: 1S/C24H25Cl4N3O2/c1-14-13-31(9-8-29-14)22(32)21(10-15-2-3-16(25)11-19(15)27)30-23(33)24(6-7-24)18-5-4-17(26)12-20(18)28/h2-5,11-12,14,21,29H,6-10,13H2,1H3,(H,30,33)/t14-,21-/m0/s1
InChiKey: KOEVIKUFICKWKV-QKKBWIMNSA-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
Leishmania donovani	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
Schistosoma japonicum	ko:K00720 ceramide glucosyltransferase [EC2.4.1.80], 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
Leishmania mexicana	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
Echinococcus multilocularis	ceramide glucosyltransferase	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
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
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
Loa Loa (eye worm)	ceramide glucosyltransferase	Get druggable targets OG5_129848	All targets in OG5_129848
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
Candida albicans	cytochrome P450 56	Get druggable targets OG5_126554	All targets in OG5_126554
Schistosoma mansoni	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
Loa Loa (eye worm)	CYP4Cod1	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
Onchocerca volvulus	Ceramide glucosyltransferase homolog	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
Candida albicans	cytochrome P450 556	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
Brugia malayi	Ceramide glucosyltransferase	Get druggable targets OG5_129848	All targets in OG5_129848
Trypanosoma brucei	cytochrome P450, putative	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
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

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
Loa Loa (eye worm)	hypothetical protein	0.0023	0.028	0.028
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0048	0.1203	0.0949
Brugia malayi	ecdysteroid receptor	0.0048	0.1203	0.1203
Loa Loa (eye worm)	hypothetical protein	0.0023	0.028	0.028
Brugia malayi	nuclear receptor RXR	0.0025	0.0379	0.0379
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0048	0.1203	0.1203
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0048	0.1203	0.0949
Brugia malayi	nuclear hormone receptor	0.0023	0.028	0.028
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0048	0.1203	0.0949
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0048	0.1203	0.0949
Brugia malayi	ecdysone receptor	0.0023	0.028	0.028
Loa Loa (eye worm)	hypothetical protein	0.0048	0.1203	0.1203
Loa Loa (eye worm)	hypothetical protein	0.0023	0.028	0.028
Loa Loa (eye worm)	hypothetical protein	0.0023	0.028	0.028
Trypanosoma brucei	cytochrome P450, putative	0.0015	0	0.5
Brugia malayi	nuclear receptor NHR-67	0.0023	0.028	0.028
Loa Loa (eye worm)	hypothetical protein	0.0023	0.028	0.028
Echinococcus multilocularis	ceramide glucosyltransferase	0.0288	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0048	0.1203	0.1203
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0048	0.1203	0.1203
Loa Loa (eye worm)	hypothetical protein	0.0048	0.1203	0.1203
Loa Loa (eye worm)	nuclear hormone receptor	0.0023	0.028	0.028
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0048	0.1203	0.1203
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0048	0.1203	0.1203
Loa Loa (eye worm)	hypothetical protein	0.0048	0.1203	0.1203
Brugia malayi	nuclear receptor NHR-88	0.0048	0.1203	0.1203
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0048	0.1203	0.0949
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0048	0.1203	0.1203
Brugia malayi	photoreceptor-specific nuclear receptor	0.0048	0.1203	0.1203
Brugia malayi	nuclear hormone receptor	0.0048	0.1203	0.1203
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0048	0.1203	0.0949
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0048	0.1203	0.0949
Echinococcus multilocularis	FTZ F1 alpha	0.0048	0.1203	0.0949
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0048	0.1203	0.0949
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0048	0.1203	0.0949
Schistosoma mansoni	ceramide glucosyltransferase	0.0288	1	1
Loa Loa (eye worm)	hypothetical protein	0.0023	0.028	0.028
Loa Loa (eye worm)	hypothetical protein	0.0048	0.1203	0.1203
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0048	0.1203	0.1203
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0048	0.1203	0.0949
Brugia malayi	Nuclear hormone receptor-like 1	0.0025	0.0379	0.0379
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0048	0.1203	0.0949
Trypanosoma cruzi	cytochrome P450, putative	0.0015	0	0.5
Echinococcus granulosus	FTZ F1 alpha	0.0048	0.1203	0.0949
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0053	0.141	0.141
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0379	0.0379
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0048	0.1203	0.1203
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0048	0.1203	0.0949
Brugia malayi	conserved hypotetical protein	0.0023	0.028	0.028
Brugia malayi	nuclear hormone receptor family member nhr-6	0.0023	0.028	0.028
Brugia malayi	Nuclear hormone receptor E75	0.0023	0.028	0.028
Onchocerca volvulus	Ceramide glucosyltransferase homolog	0.0288	1	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0053	0.141	0.1162
Loa Loa (eye worm)	ceramide glucosyltransferase	0.0288	1	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0048	0.1203	0.1203
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0053	0.141	0.1162
Loa Loa (eye worm)	hypothetical protein	0.0023	0.028	0.028
Loa Loa (eye worm)	hypothetical protein	0.0023	0.028	0.028
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0025	0.0379	0.0102
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0053	0.141	0.141
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0048	0.1203	0.1203
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0025	0.0379	0.0102
Loa Loa (eye worm)	hypothetical protein	0.0048	0.1203	0.1203
Echinococcus multilocularis	ecdysone induced protein 78C	0.0048	0.1203	0.0949
Schistosoma mansoni	ceramide glucosyltransferase	0.0288	1	1
Brugia malayi	Steroid receptor seven-up type 2	0.0048	0.1203	0.1203
Schistosoma mansoni	coup transcription factor	0.0048	0.1203	0.0949
Onchocerca volvulus	Protein ultraspiracle homolog	0.0048	0.1203	0.0949
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0379	0.0379
Echinococcus granulosus	ceramide glucosyltransferase	0.0288	1	1
Onchocerca volvulus		0.0048	0.1203	0.0949
Schistosoma mansoni	retinoic acid receptor RXR	0.0048	0.1203	0.0949
Brugia malayi	steroid hormone receptor	0.0048	0.1203	0.1203
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0048	0.1203	0.0949
Brugia malayi	hypothetical protein	0.0023	0.028	0.028
Onchocerca volvulus	Bile acid receptor homolog	0.0048	0.1203	0.0949
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0048	0.1203	0.1203
Echinococcus granulosus	ecdysone induced protein 78C	0.0048	0.1203	0.0949
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0025	0.0379	0.0102
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0053	0.141	0.1162
Loa Loa (eye worm)	hypothetical protein	0.0023	0.028	0.028
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0025	0.0379	0.0102
Brugia malayi	nuclear receptor NHR-88	0.0023	0.028	0.028
Loa Loa (eye worm)	hypothetical protein	0.0048	0.1203	0.1203
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0048	0.1203	0.0949
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0048	0.1203	0.0949
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0053	0.141	0.1162
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0379	0.0379
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0025	0.0379	0.0379
Brugia malayi	tailless protein	0.0023	0.028	0.028
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0048	0.1203	0.1203
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0048	0.1203	0.0949
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0379	0.0379
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.0023	0.028	0.028
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0053	0.141	0.1162
Brugia malayi	orphan nuclear receptor NR2E1	0.0023	0.028	0.028
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0053	0.141	0.1162
Loa Loa (eye worm)	nuclear receptor NHR-67	0.0023	0.028	0.028
Loa Loa (eye worm)	hypothetical protein	0.0023	0.028	0.028
Brugia malayi	Nuclear hormone receptor E75	0.0023	0.028	0.028
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0048	0.1203	0.1203
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0048	0.1203	0.1203
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0048	0.1203	0.0949
Schistosoma mansoni	RAR-like nuclear receptor	0.0048	0.1203	0.0949
Brugia malayi	hypothetical protein	0.0023	0.028	0.028
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0048	0.1203	0.0949
Brugia malayi	nuclear receptor RXR	0.0023	0.028	0.028
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0048	0.1203	0.1203
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0048	0.1203	0.0949
Loa Loa (eye worm)	hypothetical protein	0.0023	0.028	0.028
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0048	0.1203	0.0949
Brugia malayi	hypothetical protein	0.0025	0.0379	0.0379
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0048	0.1203	0.1203
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0379	0.0379
Schistosoma mansoni	thyroid hormone receptor	0.0048	0.1203	0.0949
Giardia lamblia	Ceramide glucosyltransferase	0.0131	0.4236	0.5
Brugia malayi	Nuclear hormone receptor-like 1	0.0025	0.0379	0.0379
Loa Loa (eye worm)	hypothetical protein	0.0048	0.1203	0.1203
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0048	0.1203	0.1203
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0048	0.1203	0.1203
Schistosoma mansoni	nuclear hormone receptor	0.0048	0.1203	0.0949
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0048	0.1203	0.1203
Brugia malayi	nuclear receptor subfamily 1, group D, member 1, putative	0.0023	0.028	0.028
Leishmania major	cytochrome p450-like protein	0.0015	0	0.5
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0048	0.1203	0.1203
Loa Loa (eye worm)	hypothetical protein	0.0048	0.1203	0.1203
Loa Loa (eye worm)	hypothetical protein	0.0023	0.028	0.028
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0048	0.1203	0.0949
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0053	0.141	0.1162
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0015	0	0.5
Loa Loa (eye worm)	steroid hormone receptor	0.0048	0.1203	0.1203
Brugia malayi	nuclear hormone receptor family member odr-7	0.0023	0.028	0.028
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0048	0.1203	0.0949
Brugia malayi	hypothetical protein	0.0025	0.0379	0.0379
Loa Loa (eye worm)	DR-78	0.0023	0.028	0.028
Schistosoma mansoni	thyroid hormone receptor	0.0048	0.1203	0.0949
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0048	0.1203	0.1203
Loa Loa (eye worm)	hypothetical protein	0.0023	0.028	0.028
Trypanosoma cruzi	cytochrome P450, putative	0.0015	0	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)		Inhibition of GCS in human A549 cells assessed as decrease in GM1 synthesis after 72 hrs by Fluorescence assay	ChEMBL.	22497444
IC50 (binding)	= 190 nM	Inhibition of GCS assessed as amount of UDP glucose after 3 hrs by Fluorometry analysis	ChEMBL.	22497444
IC50 (ADMET)	= 400 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: CHEMBL2163837

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 1682794