TDR Targets

Basic information

Technical information

TDR Targets ID: 1647988
Name: N-[3-[4-[4-(3-azidophenothiazin-10-yl)butyl]p iperazin-1-yl]-3-oxopropyl]-2-[4-(benzoyl)phe nyl]acetamide
MW: 673.826 | Formula: C38H39N7O3S
H donors: 1 H acceptors: 3 LogP: 6.89 Rotable bonds: 15
Rule of 5 violations (Lipinski): 2
SMILES: [N-]=[N+]=Nc1ccc2c(c1)Sc1c(N2CCCCN2CCN(CC2)C(=O)CCNC(=O)Cc2ccc(cc2)C(=O)c2ccccc2)cccc1
InChi: 1S/C38H39N7O3S/c39-42-41-31-16-17-33-35(27-31)49-34-11-5-4-10-32(34)45(33)21-7-6-20-43-22-24-44(25-23-43)37(47)18-19-40-36(46)26-28-12-14-30(15-13-28)38(48)29-8-2-1-3-9-29/h1-5,8-17,27H,6-7,18-26H2,(H,40,46)
InChiKey: IKKWZVWKXUWXRA-UHFFFAOYSA-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

N-[3-[4-[4-(3-azidophenothiazin-10-yl)butyl]piperazin-1-yl]-3-oxo-propyl]-2-[4-(benzoyl)phenyl]acetamide
N-[3-[4-[4-(3-azido-10-phenothiazinyl)butyl]-1-piperazinyl]-3-oxopropyl]-2-[4-(oxo-phenylmethyl)phenyl]acetamide
N-[3-[4-[4-(3-azidophenothiazin-10-yl)butyl]piperazin-1-yl]-3-keto-propyl]-2-[4-(benzoyl)phenyl]acetamide
N-[3-[4-[4-(3-azidophenothiazin-10-yl)butyl]piperazin-1-yl]-3-oxo-propyl]-2-(4-phenylcarbonylphenyl)ethanamide
NCI60_028004
2-(4-Benzoylphenyl)-N-(3-oxo-3-(4-(4-(3-(2.lambda.~5~-1,2-triazadienyl)-10H-phenothiazin-10-yl)butyl)-1-piperazinyl)propyl)acetamide
AIDS-147865
AIDS147865
NSC678156

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

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
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.1157	0.3362	0.2662
Loa Loa (eye worm)	hypothetical protein	0.0611	0.1212	0.1071
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.1157	0.3362	0.2662
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.1157	0.3362	1
Loa Loa (eye worm)	hypothetical protein	0.0611	0.1212	0.1071
Schistosoma mansoni	pyruvate dehydrogenase	0.0749	0.1756	0.0887
Echinococcus multilocularis	ecdysone induced protein 78C	0.1157	0.3362	1
Brugia malayi	hypothetical protein	0.0611	0.1212	0.1071
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.1157	0.3362	1
Echinococcus granulosus	ecdysone induced protein 78C	0.1157	0.3362	1
Onchocerca volvulus		0.1157	0.3362	1
Loa Loa (eye worm)	hypothetical protein	0.0749	0.1756	0.3331
Loa Loa (eye worm)	hypothetical protein	0.1157	0.3362	1
Loa Loa (eye worm)	steroid hormone receptor	0.1157	0.3362	1
Brugia malayi	photoreceptor-specific nuclear receptor	0.1157	0.3362	1
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.1157	0.3362	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.1157	0.3362	1
Brugia malayi	nuclear hormone receptor	0.1157	0.3362	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.1157	0.3362	1
Echinococcus multilocularis	Pyruvate dehydrogenase (lipoamide) kinase	0.0749	0.1756	0.3331
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.1157	0.3362	1
Brugia malayi	hypothetical protein	0.0611	0.1212	0.1071
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.1157	0.3362	1
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0611	0.1212	0.1071
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.1157	0.3362	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.1157	0.3362	1
Schistosoma mansoni	thyroid hormone receptor	0.1157	0.3362	0.2662
Schistosoma mansoni	coup transcription factor	0.1157	0.3362	0.2662
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.1157	0.3362	0.2662
Loa Loa (eye worm)	hypothetical protein	0.1157	0.3362	1
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0611	0.1212	0.1071
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.1157	0.3362	1
Loa Loa (eye worm)	hypothetical protein	0.1157	0.3362	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.1157	0.3362	1
Echinococcus granulosus	Pyruvate dehydrogenase lipoamide kinase	0.0749	0.1756	0.3331
Schistosoma mansoni	steroid hormone receptor ad4bp	0.1157	0.3362	0.2662
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.1157	0.3362	0.2662
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.1157	0.3362	1
Schistosoma mansoni	nuclear hormone receptor	0.1157	0.3362	0.2662
Brugia malayi	nuclear receptor RXR	0.0611	0.1212	0.1071
Brugia malayi	ecdysteroid receptor	0.1157	0.3362	1
Loa Loa (eye worm)	hypothetical protein	0.1157	0.3362	1
Echinococcus multilocularis	thyroid hormone receptor alpha	0.1157	0.3362	1
Trypanosoma cruzi	developmentally regulated phosphoprotein, putative	0.0749	0.1756	0.5
Echinococcus multilocularis	FTZ F1 alpha	0.1157	0.3362	1
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.1157	0.3362	1
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.1157	0.3362	1
Onchocerca volvulus	Bile acid receptor homolog	0.1157	0.3362	1
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.1157	0.3362	1
Loa Loa (eye worm)	hypothetical protein	0.1157	0.3362	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.1157	0.3362	1
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.1157	0.3362	1
Brugia malayi	steroid hormone receptor	0.1157	0.3362	1
Schistosoma mansoni	pyruvate dehydrogenase	0.0708	0.1592	0.0705
Schistosoma mansoni	pyruvate dehydrogenase	0.0708	0.1592	0.0705
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.1157	0.3362	1
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.1157	0.3362	1
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.1157	0.3362	1
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.1157	0.3362	1
Onchocerca volvulus	Protein ultraspiracle homolog	0.1157	0.3362	1
Loa Loa (eye worm)	hypothetical protein	0.1157	0.3362	1
Loa Loa (eye worm)	hypothetical protein	0.0611	0.1212	0.1071
Echinococcus multilocularis	Pyruvate dehydrogenase (lipoamide) kinase	0.0749	0.1756	0.3331
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.1157	0.3362	1
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.1157	0.3362	0.2662
Schistosoma mansoni	RAR-like nuclear receptor	0.1157	0.3362	0.2662
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.1157	0.3362	1
Brugia malayi	nuclear receptor NHR-88	0.1157	0.3362	1
Loa Loa (eye worm)	hypothetical protein	0.0611	0.1212	0.1071
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0611	0.1212	0.1071
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.1157	0.3362	1
Brugia malayi	Steroid receptor seven-up type 2	0.1157	0.3362	1
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.1157	0.3362	0.2662
Brugia malayi	kinase, mitochondrial precursor	0.0749	0.1756	0.3331
Brugia malayi	Nuclear hormone receptor-like 1	0.0611	0.1212	0.1071
Toxoplasma gondii	ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein	0.0304	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0611	0.1212	0.1071
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.1157	0.3362	1
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.1157	0.3362	1
Brugia malayi	Nuclear hormone receptor-like 1	0.1157	0.3362	1
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.1157	0.3362	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.1157	0.3362	1
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0611	0.1212	0.0285
Leishmania major	developmentally regulated phosphoprotein-like protein	0.0749	0.1756	0.5
Loa Loa (eye worm)	hypothetical protein	0.1157	0.3362	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.1157	0.3362	1
Loa Loa (eye worm)	hypothetical protein	0.1157	0.3362	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.1157	0.3362	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.1157	0.3362	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.1157	0.3362	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0611	0.1212	0.1071
Schistosoma mansoni	retinoic acid receptor RXR	0.1157	0.3362	0.2662
Echinococcus granulosus	FTZ F1 alpha	0.1157	0.3362	1
Trypanosoma brucei	developmentally regulated phosphoprotein	0.0749	0.1756	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.1157	0.3362	1
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.1157	0.3362	1
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0611	0.1212	0.0285
Schistosoma mansoni	thyroid hormone receptor	0.1157	0.3362	0.2662

Activities

Activity type	Activity value	Assay description	Source	Reference
GI50 (functional)	-5.676	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-5.596	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-5.442	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-5.426	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-5.321	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-5.307	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-5.284	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-5.274	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-5.203	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-5.173	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-5.139	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (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: CHEMBL2003849

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 1647988