TDR Targets

Basic information

Technical information

TDR Targets ID: 1624397
Name: 4-[6-chloro-2-(phenylamino)purin-7-yl]butyl a cetate
MW: 359.81 | Formula: C17H18ClN5O2
H donors: 1 H acceptors: 4 LogP: 3.43 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: CC(=O)OCCCCn1cnc2c1c(Cl)nc(n2)Nc1ccccc1
InChi: 1S/C17H18ClN5O2/c1-12(24)25-10-6-5-9-23-11-19-16-14(23)15(18)21-17(22-16)20-13-7-3-2-4-8-13/h2-4,7-8,11H,5-6,9-10H2,1H3,(H,20,21,22)
InChiKey: MHQKWEZMDYFJBE-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

acetic acid 4-[6-chloro-2-(phenylamino)-7-purinyl]butyl ester
acetic acid 4-[6-chloro-2-(phenylamino)purin-7-yl]butyl ester
4-[6-chloro-2-(phenylamino)purin-7-yl]butyl ethanoate
NCI60_027609
4-(2-Anilino-6-chloro-7H-purin-7-yl)butyl acetate
AIDS-147585
AIDS147585
NSC677291

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
Brugia malayi	Cytochrome P450 family protein	0.0042	0.0345	0.1338
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0256	0.099
Onchocerca volvulus		0.0035	0.0256	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0018	0.0039	0.0048
Mycobacterium ulcerans	beta-lactamase	0.0035	0.0256	0.5
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0039	0.015
Loa Loa (eye worm)	MH2 domain-containing protein	0.011	0.1235	0.4783
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0018	0.0039	0.015
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0018	0.0039	0.0048
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0018	0.0039	0.015
Schistosoma mansoni	jumonji domain containing protein	0.0057	0.0542	0.0671
Brugia malayi	photoreceptor-specific nuclear receptor	0.0213	0.2581	1
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0018	0.0039	0.0039
Schistosoma mansoni	transcription factor LCR-F1	0.0033	0.0234	0.029
Mycobacterium ulcerans	esterase/lipase LipP	0.0035	0.0256	0.5
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0256	0.0316
Echinococcus granulosus	geminin	0.0324	0.403	0.4987
Echinococcus multilocularis	lysine specific demethylase 5A	0.0057	0.0542	0.0542
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0256	0.099
Leishmania major	hypothetical protein, conserved	0.0035	0.0256	1
Brugia malayi	ecdysteroid receptor	0.0018	0.0039	0.015
Echinococcus multilocularis	microtubule associated protein 2	0.0634	0.808	0.808
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0035	0.0256	0.099
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0018	0.0039	0.0048
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0018	0.0039	0.0039
Brugia malayi	jmjC domain containing protein	0.0057	0.0542	0.2101
Entamoeba histolytica	hypothetical protein	0.0033	0.0234	0.5
Onchocerca volvulus		0.0035	0.0256	1
Brugia malayi	steroid hormone receptor	0.0018	0.0039	0.015
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0018	0.0039	0.015
Brugia malayi	jmjC domain containing protein	0.0057	0.0542	0.2101
Brugia malayi	nuclear receptor NHR-88	0.0018	0.0039	0.015
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0018	0.0039	0.015
Plasmodium falciparum	JmjC domain-containing protein, putative	0.0015	0	0.5
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0018	0.0039	0.0039
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0018	0.0039	0.015
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0018	0.0039	0.015
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.0256	1
Schistosoma mansoni	coup transcription factor	0.0018	0.0039	0.0048
Echinococcus granulosus	beta LACTamase domain containing family member	0.0035	0.0256	0.0316
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0018	0.0039	0.0039
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0018	0.0039	0.015
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0018	0.0039	0.0048
Plasmodium vivax	hypothetical protein, conserved	0.0035	0.0256	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0256	0.099
Toxoplasma gondii	ABC1 family protein	0.0035	0.0256	1
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0018	0.0039	0.015
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0018	0.0039	0.015
Entamoeba histolytica	hypothetical protein	0.0033	0.0234	0.5
Trypanosoma brucei	hypothetical protein, conserved	0.0035	0.0256	1
Echinococcus multilocularis	FTZ F1 alpha	0.0018	0.0039	0.0039
Brugia malayi	beta-lactamase family protein	0.0035	0.0256	0.099
Entamoeba histolytica	hypothetical protein	0.0033	0.0234	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0018	0.0039	0.015
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0018	0.0039	0.015
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0018	0.0039	0.0039
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0018	0.0039	0.0039
Schistosoma mansoni	hypothetical protein	0.0324	0.403	0.4987
Brugia malayi	beta-lactamase	0.0035	0.0256	0.099
Loa Loa (eye worm)	hypothetical protein	0.0213	0.2581	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.0256	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.0256	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0018	0.0039	0.015
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0222	0.2695	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0018	0.0039	0.015
Brugia malayi	Nuclear hormone receptor-like 1	0.0018	0.0039	0.015
Schistosoma mansoni	retinoic acid receptor RXR	0.0018	0.0039	0.0048
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.0256	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0018	0.0039	0.015
Loa Loa (eye worm)	transcription factor SMAD2	0.011	0.1235	0.4783
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0035	0.0256	0.0256
Echinococcus multilocularis	geminin	0.0324	0.403	0.403
Loa Loa (eye worm)	beta-lactamase	0.0035	0.0256	0.099
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0057	0.0542	0.0671
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0039	0.015
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0018	0.0039	0.0048
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0018	0.0039	0.015
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0256	0.099
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0039	0.015
Brugia malayi	Steroid receptor seven-up type 2	0.0018	0.0039	0.015
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0035	0.0256	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0018	0.0039	0.015
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0035	0.0256	0.099
Loa Loa (eye worm)	jmjC domain-containing protein	0.0057	0.0542	0.2101
Mycobacterium leprae	conserved hypothetical protein	0.0035	0.0256	0.5
Echinococcus granulosus	microtubule associated protein 2	0.0634	0.808	1
Loa Loa (eye worm)	steroid hormone receptor	0.0018	0.0039	0.015
Schistosoma mansoni	hypothetical protein	0.0033	0.0234	0.029
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0033	0.0234	0.0234
Brugia malayi	beta-lactamase family protein	0.0035	0.0256	0.099
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0018	0.0039	0.015
Schistosoma mansoni	nuclear hormone receptor	0.0018	0.0039	0.0048
Brugia malayi	MH2 domain containing protein	0.011	0.1235	0.4783
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0256	0.099
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0018	0.0039	0.015
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0018	0.0039	0.0048
Loa Loa (eye worm)	cytochrome P450 family protein	0.0042	0.0345	0.1338
Echinococcus granulosus	lysine specific demethylase 5A	0.0057	0.0542	0.0671
Mycobacterium leprae	Probable lipase LipE	0.0035	0.0256	0.5
Mycobacterium ulcerans	hypothetical protein	0.0035	0.0256	0.5
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0039	0.015
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0018	0.0039	0.015
Schistosoma mansoni	hypothetical protein	0.0324	0.403	0.4987
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0057	0.0542	0.0542
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0018	0.0039	0.015
Schistosoma mansoni	thyroid hormone receptor	0.0018	0.0039	0.0048
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0018	0.0039	0.0039
Trichomonas vaginalis	penicillin-binding protein, putative	0.0035	0.0256	0.5
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0057	0.0542	0.0671
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.0256	0.5
Schistosoma mansoni	RAR-like nuclear receptor	0.0018	0.0039	0.0048
Trichomonas vaginalis	penicillin-binding protein, putative	0.0035	0.0256	0.5
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0018	0.0039	0.0048
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0018	0.0039	0.0048
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0018	0.0039	0.0048
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0018	0.0039	0.0048
Echinococcus granulosus	FTZ F1 alpha	0.0018	0.0039	0.0048
Echinococcus granulosus	ecdysone induced protein 78C	0.0018	0.0039	0.0048
Onchocerca volvulus		0.0035	0.0256	1
Trichomonas vaginalis	esterase, putative	0.0035	0.0256	0.5
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0057	0.0542	0.0671
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0039	0.015
Schistosoma mansoni	microtubule-associated protein tau	0.0634	0.808	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0018	0.0039	0.0048
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0256	0.0316
Brugia malayi	nuclear hormone receptor	0.0018	0.0039	0.015
Echinococcus multilocularis	ecdysone induced protein 78C	0.0018	0.0039	0.0039
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0033	0.0234	0.029
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0256	0.099
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0018	0.0039	0.0048
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0018	0.0039	0.0048
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0018	0.0039	0.0048
Brugia malayi	hypothetical protein	0.0033	0.0234	0.0908
Mycobacterium ulcerans	lipase LipD	0.0035	0.0256	0.5
Entamoeba histolytica	hypothetical protein	0.0033	0.0234	0.5
Schistosoma mansoni	thyroid hormone receptor	0.0018	0.0039	0.0048
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0039	0.015
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0039	0.015

Activities

Activity type	Activity value	Assay description	Source	Reference
GI50 (functional)	-4.506	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)	-4.391	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)	-4.375	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)	-4.289	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)	-4.217	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)	-4.079	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)	-4.043	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	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)	-4	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

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: CHEMBL1977853

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 1624397