TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 429.597 | Formula: C28H35N3O
H donors: 2 H acceptors: 1 LogP: 5.46 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: O=C(/C=C/c1ccc(cc1)C)NCCCCCN1CCC(CC1)c1c[nH]c2c1cccc2
InChi: 1S/C28H35N3O/c1-22-9-11-23(12-10-22)13-14-28(32)29-17-5-2-6-18-31-19-15-24(16-20-31)26-21-30-27-8-4-3-7-25(26)27/h3-4,7-14,21,24,30H,2,5-6,15-20H2,1H3,(H,29,32)/b14-13+
InChiKey: MJLSKDJDGNWLEB-BUHFOSPRSA-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	chemokine (C-C motif) receptor 2	Starlite/ChEMBL	References

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
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0009	0.0294	0.0822
Brugia malayi	hypothetical protein	0.0006	0.005	0.005
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0011	0.0466	0.0466
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0011	0.0466	0.0466
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0011	0.0466	0.0466
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0011	0.0466	0.1303
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0011	0.0466	0.0466
Brugia malayi	MH2 domain containing protein	0.0009	0.0294	0.0294
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0011	0.0466	0.1303
Brugia malayi	Nuclear hormone receptor-like 1	0.0006	0.005	0.005
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0466	0.0466
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0466	0.0466
Echinococcus granulosus	mothers against decapentaplegic 5	0.0009	0.0294	0.0822
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0006	0.005	0.014
Brugia malayi	MH1 domain containing protein	0.0009	0.0294	0.0294
Loa Loa (eye worm)	hypothetical protein	0.0006	0.005	0.005
Brugia malayi	hypothetical protein	0.0006	0.005	0.005
Loa Loa (eye worm)	MH2 domain-containing protein	0.0133	1	1
Entamoeba histolytica	hypothetical protein	0.004	0.2723	0.5
Echinococcus multilocularis	ecdysone induced protein 78C	0.0011	0.0466	0.1303
Echinococcus granulosus	Smad4	0.0009	0.0294	0.0822
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0006	0.005	0.014
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0011	0.0466	0.1303
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0011	0.0466	0.1303
Entamoeba histolytica	hypothetical protein	0.004	0.2723	0.5
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0009	0.0294	0.0822
Schistosoma mansoni	smad1 5 8 and	0.0009	0.0294	0.0822
Brugia malayi	MH1 domain containing protein	0.0009	0.0294	0.0294
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0011	0.0466	0.1303
Schistosoma mansoni	coup transcription factor	0.0011	0.0466	0.1303
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0011	0.0466	0.1303
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0011	0.0466	0.0466
Echinococcus granulosus	smad	0.0009	0.0294	0.0822
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0051	0.3575	0.3575
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0011	0.0466	0.1303
Entamoeba histolytica	hypothetical protein	0.004	0.2723	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0011	0.0466	0.0466
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0051	0.3575	1
Schistosoma mansoni	thyroid hormone receptor	0.0011	0.0466	0.1303
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0466	0.0466
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0011	0.0466	0.0466
Echinococcus multilocularis	FTZ F1 alpha	0.0011	0.0466	0.1303
Schistosoma mansoni	hypothetical protein	0.004	0.2723	0.7617
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0466	0.0466
Loa Loa (eye worm)	MH1 domain-containing protein	0.0009	0.0294	0.0294
Loa Loa (eye worm)	Smad1	0.0009	0.0294	0.0294
Brugia malayi	Nuclear hormone receptor-like 1	0.0011	0.0466	0.0466
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0051	0.3575	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0011	0.0466	0.0466
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0011	0.0466	0.1303
Brugia malayi	Nuclear hormone receptor-like 1	0.0006	0.005	0.005
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0011	0.0466	0.0466
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.004	0.2723	0.7617
Entamoeba histolytica	hypothetical protein	0.004	0.2723	0.5
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0051	0.3575	0.3575
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0011	0.0466	0.1303
Brugia malayi	Smad1	0.0009	0.0294	0.0294
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0011	0.0466	0.1303
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0011	0.0466	0.0466
Loa Loa (eye worm)	hypothetical protein	0.0006	0.005	0.005
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0011	0.0466	0.1303
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0466	0.0466
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0011	0.0466	0.0466
Echinococcus granulosus	FTZ F1 alpha	0.0011	0.0466	0.1303
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0006	0.005	0.005
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0006	0.005	0.014
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0051	0.3575	1
Schistosoma mansoni	smad	0.0009	0.0294	0.0822
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0011	0.0466	0.1303
Loa Loa (eye worm)	hypothetical protein	0.0006	0.005	0.005
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0011	0.0466	0.0466
Brugia malayi	photoreceptor-specific nuclear receptor	0.0011	0.0466	0.0466
Schistosoma mansoni	RAR-like nuclear receptor	0.0011	0.0466	0.1303
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0009	0.0294	0.0822
Schistosoma mansoni	nuclear hormone receptor	0.0011	0.0466	0.1303
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0011	0.0466	1
Echinococcus multilocularis	smad	0.0009	0.0294	0.0822
Brugia malayi	Steroid receptor seven-up type 2	0.0011	0.0466	0.0466
Onchocerca volvulus		0.0011	0.0466	1
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0466	0.0466
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0051	0.3575	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0051	0.3575	1
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0011	0.0466	0.1303
Brugia malayi	nuclear receptor RXR	0.0006	0.005	0.005
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0011	0.0466	0.1303
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0011	0.0466	0.0466
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0009	0.0294	0.0822
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0466	0.0466
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0011	0.0466	0.1303
Schistosoma mansoni	smad1 5 8 and	0.0009	0.0294	0.0822
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0011	0.0466	0.0466
Onchocerca volvulus	Protein ultraspiracle homolog	0.0011	0.0466	1
Loa Loa (eye worm)	hypothetical protein	0.0006	0.005	0.005
Schistosoma mansoni	smad1 5 8 and	0.0009	0.0294	0.0822
Schistosoma mansoni	Smad4	0.0009	0.0294	0.0822
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0011	0.0466	0.0466
Loa Loa (eye worm)	MH2 domain-containing protein	0.0009	0.0294	0.0294
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0011	0.0466	0.0466
Schistosoma mansoni	thyroid hormone receptor	0.0011	0.0466	0.1303
Brugia malayi	ecdysteroid receptor	0.0011	0.0466	0.0466
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0466	0.0466
Echinococcus multilocularis	Smad4	0.0009	0.0294	0.0822
Schistosoma mansoni	transcription factor LCR-F1	0.004	0.2723	0.7617
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.004	0.2723	0.7617
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0011	0.0466	0.1303
Brugia malayi	steroid hormone receptor	0.0011	0.0466	0.0466
Onchocerca volvulus	Bile acid receptor homolog	0.0011	0.0466	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0051	0.3575	1
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0011	0.0466	0.0466
Brugia malayi	nuclear hormone receptor	0.0011	0.0466	0.0466
Loa Loa (eye worm)	transcription factor SMAD2	0.0133	1	1
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0011	0.0466	0.1303
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0011	0.0466	0.1303
Loa Loa (eye worm)	hypothetical protein	0.0006	0.005	0.005
Schistosoma mansoni	retinoic acid receptor RXR	0.0011	0.0466	0.1303
Loa Loa (eye worm)	steroid hormone receptor	0.0011	0.0466	0.0466
Brugia malayi	MH2 domain containing protein	0.0009	0.0294	0.0294
Brugia malayi	hypothetical protein	0.004	0.2723	0.2723
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0011	0.0466	0.0466
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0011	0.0466	0.1303
Brugia malayi	nuclear receptor NHR-88	0.0011	0.0466	0.0466
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0051	0.3575	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0011	0.0466	0.1303
Echinococcus granulosus	ecdysone induced protein 78C	0.0011	0.0466	0.1303
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0011	0.0466	0.1303
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0011	0.0466	0.0466
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0006	0.005	0.014
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0011	0.0466	0.0466

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (functional)	= 0 %	GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 LDH activity, using an LDH reporter assay. Test compounds present at 2uM	ChEMBL.	20485427
Inhibition (functional)	= 3.18 %	ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro	ChEMBL.	No reference
Inhibition (functional)	= 5.46 %	ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro	ChEMBL.	No reference
Inhibition (functional)	= 5.57 %	ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro	ChEMBL.	No reference
Inhibition (functional)	= 7 %	GSK_TCMDC: Inhibition of Plasmodium falciparum Dd2 in whole red blood cells, using parasite LDH activity as an index of growth. Test compounds present at 2uM	ChEMBL.	20485427
Inhibition (functional)	= 36 %	GSK_TCMDC: Percent inhibition of human HepG2 cell line. Test compounds present at 10uM.	ChEMBL.	20485427
Inhibition (functional)	= 86 %	GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 in whole red blood cells, using parasite LDH activity as an index of growth. Test compounds present at 2uM	ChEMBL.	20485427
Inhibition frequency index (IFI) (functional)	= 6.29	Inhibition Frequency Index (IFI)	GSK.	20485427
Ki (functional)	= -6.25	Antagonist activity at human CCR2 receptor	ChEMBL.	18226895
Ki (functional)	= 550 nM	Antagonist activity against C-C chemokine receptor type 2	ChEMBL.	10969972
Ki (functional)	= 550 nM	Antagonist activity at human CCR2 receptor	ChEMBL.	18226895
Ki (functional)	= 550 nM	Antagonist activity against C-C chemokine receptor type 2	ChEMBL.	10969972
Ki (functional)	= 550 nM	Antagonist activity at human CCR2 receptor	ChEMBL.	18226895
Log Ki (functional)	= 6.25	Antagonist activity at human CCR2 receptor	ChEMBL.	18226895
Percent growth inhibition (functional)	= 0 %	Percent inhibition of P. falciparum lactate dehydrogenase activity (at 2 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 7 %	Percent inhibition of P. falciparum Dd2 growth (at 2 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 36 %	Percent inhibition of HepG2 growth (at 10 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 86 %	Percent inhibition of P. falciparum 3D7 growth (at 2 uM)	GSK.	20485427
XC50 (functional)	= 6	XC50 determination of P. falciparum 3D7 growth	GSK.	20485427
XC50 (functional)	= 1.0092 uM	GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 in whole erythrocytes, using parasite LDH activity as an index of growth.	ChEMBL.	20485427

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: CHEMBL50025
Search by GSK

Bibliographic References

3 literature references were 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 75114