TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 411.494 | Formula: C23H29N3O4
H donors: 3 H acceptors: 2 LogP: 1.95 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: N[C@@H](CN1CCC2(CC1)Cc1c(O2)cccc1)COc1cc(O)ccc1NC(=O)C
InChi: 1S/C23H29N3O4/c1-16(27)25-20-7-6-19(28)12-22(20)29-15-18(24)14-26-10-8-23(9-11-26)13-17-4-2-3-5-21(17)30-23/h2-7,12,18,28H,8-11,13-15,24H2,1H3,(H,25,27)/t18-/m0/s1
InChiKey: VGIMKOQYMXCKHI-SFHVURJKSA-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 1	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

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	hypothetical protein	chemokine (C-C motif) receptor 1	355 aa	289 aa	21.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	SH2A	0.1276	0.3103	0.3103
Echinococcus granulosus	SH2 motif	0.1276	0.3103	0.3067
Brugia malayi	SH2 domain containing protein	0.2124	0.9596	0.9414
Loa Loa (eye worm)	hypothetical protein	0.1276	0.3103	0.3067
Loa Loa (eye worm)	TK/FER protein kinase	0.2124	0.9596	0.9594
Echinococcus granulosus	NCK adaptor protein	0.1299	0.3279	0.3244
Loa Loa (eye worm)	sex muscle abnormal protein 5	0.1299	0.3279	0.3244
Echinococcus granulosus	SH2 motif	0.1276	0.3103	0.3067
Echinococcus multilocularis	SH2 motif	0.1276	0.3103	0.3067
Echinococcus granulosus	tyrosine kinase\|tyrosine protein kinase Fyn	0.2154	0.9824	0.9823
Loa Loa (eye worm)	STAT protein	0.1276	0.3103	0.3067
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	0.2177	1	1
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.1306	0.333	0.3296
Schistosoma mansoni	adapter molecule crk	0.1299	0.3279	0.3279
Onchocerca volvulus		0.2124	0.9596	1
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	0.1276	0.3103	0.3067
Brugia malayi	Variant SH3 domain containing protein	0.1299	0.3279	0.0255
Loa Loa (eye worm)	RhoGAP domain-containing protein	0.1276	0.3103	0.3067
Loa Loa (eye worm)	hypothetical protein	0.1276	0.3103	0.3067
Loa Loa (eye worm)	TK protein kinase	0.2154	0.9824	0.9823
Schistosoma mansoni	tyrosine kinase	0.2124	0.9596	0.9596
Echinococcus granulosus	tyrosine protein kinase shark	0.2124	0.9596	0.9594
Echinococcus granulosus	tensin	0.1276	0.3103	0.3067
Loa Loa (eye worm)	SH2 domain-containing protein	0.1276	0.3103	0.3067
Brugia malayi	Variant SH3 domain containing protein	0.1299	0.3279	0.0255
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.2177	1	1
Loa Loa (eye worm)	hypothetical protein	0.1276	0.3103	0.3067
Echinococcus multilocularis	tensin	0.1276	0.3103	0.3067
Echinococcus multilocularis	tyrosine kinase	0.2124	0.9596	0.9594
Echinococcus multilocularis	suppressor of cytokine signaling 6	0.1276	0.3103	0.3067
Loa Loa (eye worm)	TK/FER protein kinase	0.2124	0.9596	0.9594
Echinococcus multilocularis	tyrosine protein kinase shark	0.2124	0.9596	0.9594
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.2177	1	1
Schistosoma mansoni	tyrosine-protein kinase zap-70	0.1276	0.3103	0.3103
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase abl1	0.1299	0.3279	0.3279
Schistosoma mansoni	tyrosine kinase	0.2177	1	1
Brugia malayi	hypothetical protein	0.2124	0.9596	0.9414
Loa Loa (eye worm)	hypothetical protein	0.1276	0.3103	0.3067
Echinococcus granulosus	phosphatidylinositol 3 kinase regulatory subunit	0.1276	0.3103	0.3067
Echinococcus multilocularis	tensin	0.1276	0.3103	0.3067
Brugia malayi	protein-tyrosine kinase	0.2154	0.9824	0.9745
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.2177	1	1
Echinococcus multilocularis	NCK adaptor protein	0.1299	0.3279	0.3244
Schistosoma mansoni	signal transduction protein lnk-related	0.1276	0.3103	0.3103
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.2154	0.9824	0.9823
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.2177	1	1
Loa Loa (eye worm)	TK/FER protein kinase	0.2124	0.9596	0.9594
Echinococcus multilocularis		0.1276	0.3103	0.3067
Echinococcus granulosus	guanine nucleotide exchange factor VAV2	0.1276	0.3103	0.3067
Schistosoma mansoni	growth factor receptor-bound protein	0.1299	0.3279	0.3279
Loa Loa (eye worm)	SH2 domain-containing protein	0.1276	0.3103	0.3067
Echinococcus multilocularis	tyrosine protein kinase Srms	0.2154	0.9824	0.9823
Echinococcus granulosus	tyrosine protein kinase Btk29A	0.2147	0.9772	0.9771
Loa Loa (eye worm)	cytokine inducible SH2-containing protein 5	0.1276	0.3103	0.3067
Echinococcus granulosus	tyrosine protein kinase Blk	0.2154	0.9824	0.9823
Echinococcus granulosus	tyrosine kinase	0.2124	0.9596	0.9594
Schistosoma mansoni	suppressor of cytokine signaling	0.1276	0.3103	0.3103
Echinococcus multilocularis	suppressor of cytokine signaling 7	0.1276	0.3103	0.3067
Schistosoma mansoni	tyrosine kinase	0.2147	0.9772	0.9772
Schistosoma mansoni	tensin-related	0.1276	0.3103	0.3103
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.2177	1	1
Echinococcus multilocularis	c src tyrosine kinase	0.2147	0.9772	0.9771
Brugia malayi	Protein kinase domain containing protein	0.2124	0.9596	0.9414
Echinococcus multilocularis	SH2 domain containing adapter protein F	0.1276	0.3103	0.3067
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	0.1276	0.3103	0.3067
Schistosoma mansoni	shc transforming protein	0.1276	0.3103	0.3103
Schistosoma mansoni	tensin	0.1276	0.3103	0.3103
Loa Loa (eye worm)	hypothetical protein	0.1276	0.3103	0.3067
Loa Loa (eye worm)	TK/FER protein kinase	0.2124	0.9596	0.9594
Echinococcus granulosus	tyrosine protein kinase Fyn	0.2177	1	1
Schistosoma mansoni	tensin-related	0.1276	0.3103	0.3103
Echinococcus granulosus	tyrosine kinase	0.2154	0.9824	0.9823
Loa Loa (eye worm)	hypothetical protein	0.1276	0.3103	0.3067
Echinococcus multilocularis	tyrosine protein phosphatase non receptor type	0.1276	0.3103	0.3067
Echinococcus granulosus	suppressor of cytokine signaling 6	0.1276	0.3103	0.3067
Echinococcus multilocularis	suppressor of cytokine signaling 7	0.1276	0.3103	0.3067
Loa Loa (eye worm)	variant SH3 domain-containing protein	0.1299	0.3279	0.3244
Echinococcus granulosus	tyrosine protein kinase Fyn	0.2177	1	1
Echinococcus multilocularis	SH2 motif	0.1276	0.3103	0.3067
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase src	0.2147	0.9772	0.9772
Entamoeba histolytica	SH2 domain containing protein	0.1276	0.3103	0.3197
Brugia malayi	Protein kinase domain containing protein	0.2124	0.9596	0.9414
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.2177	1	1
Echinococcus multilocularis	guanine nucleotide exchange factor VAV2	0.1276	0.3103	0.3067
Onchocerca volvulus		0.2124	0.9596	1
Schistosoma mansoni	hypothetical protein	0.1276	0.3103	0.3103
Loa Loa (eye worm)	SRC-1	0.2177	1	1
Schistosoma mansoni	chimerin-related rho-gtpase-activating protein	0.1276	0.3103	0.3103
Echinococcus granulosus	hypothetical protein	0.1276	0.3103	0.3067
Echinococcus multilocularis	SH2 domain containing protein 7	0.1276	0.3103	0.3067
Loa Loa (eye worm)	hypothetical protein	0.1276	0.3103	0.3067
Brugia malayi	SH2 domain containing protein	0.2124	0.9596	0.9414
Schistosoma mansoni	tyrosine kinase	0.2177	1	1
Schistosoma mansoni	GTPase activating protein	0.1276	0.3103	0.3103
Loa Loa (eye worm)	TK/FER protein kinase	0.2124	0.9596	0.9594
Echinococcus granulosus	SH2 domain containing adapter protein F	0.1276	0.3103	0.3067
Echinococcus granulosus	expressed conserved protein	0.1276	0.3103	0.3067
Echinococcus multilocularis	tyrosine protein kinase Abl	0.2147	0.9772	0.9771
Echinococcus multilocularis	signal transduction protein lnk realted	0.1276	0.3103	0.3067
Echinococcus granulosus	suppressor of cytokine signaling 7	0.1276	0.3103	0.3067
Brugia malayi	Protein kinase domain containing protein	0.2124	0.9596	0.9414
Echinococcus granulosus	tyrosine protein kinase Src42A	0.1306	0.333	0.3296
Onchocerca volvulus		0.2124	0.9596	1
Schistosoma mansoni	tensin	0.1276	0.3103	0.3103
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	0.2177	1	1
Schistosoma mansoni	tensin	0.1276	0.3103	0.3103
Loa Loa (eye worm)	TK/FER protein kinase	0.2124	0.9596	0.9594
Loa Loa (eye worm)	hypothetical protein	0.1276	0.3103	0.3067
Echinococcus multilocularis	N chimaerin	0.1276	0.3103	0.3067
Schistosoma mansoni	protein tyrosine phosphatase n11 (shp2)	0.1276	0.3103	0.3103
Loa Loa (eye worm)	variant SH3 domain-containing protein	0.1276	0.3103	0.3067
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	0.2177	1	1
Echinococcus granulosus	tyrosine protein kinase Fyn	0.2177	1	1
Schistosoma mansoni	chimerin-related rho-gtpase-activating protein	0.1276	0.3103	0.3103
Loa Loa (eye worm)	hypothetical protein	0.1276	0.3103	0.3067
Echinococcus granulosus	tyrosine protein kinase Lyn	0.2177	1	1
Schistosoma mansoni	suppressor of cytokine signaling	0.1276	0.3103	0.3103
Loa Loa (eye worm)	SH2 domain-containing protein	0.1276	0.3103	0.3067
Onchocerca volvulus		0.2124	0.9596	1
Loa Loa (eye worm)	TK/FER protein kinase	0.2124	0.9596	0.9594
Schistosoma mansoni	nck2/grb4	0.1299	0.3279	0.3279
Loa Loa (eye worm)	hypothetical protein	0.2124	0.9596	0.9594
Entamoeba histolytica	SH2-protein kinase domain containing protein	0.1276	0.3103	0.3197
Echinococcus multilocularis	tyrosine protein phosphatase non receptor type	0.1276	0.3103	0.3067
Loa Loa (eye worm)	TK/FER protein kinase	0.2124	0.9596	0.9594
Schistosoma mansoni	tyrosine kinase	0.2124	0.9596	0.9596
Brugia malayi	Tyrosine-protein kinase abl-1	0.2147	0.9772	0.967
Echinococcus multilocularis	tyrosine protein kinase Btk29A	0.2147	0.9772	0.9771
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.2177	1	1
Echinococcus granulosus	tyrosine protein kinase Src64B	0.2177	1	1
Onchocerca volvulus		0.2124	0.9596	1
Echinococcus multilocularis	tyrosine protein kinase Blk	0.2154	0.9824	0.9823
Loa Loa (eye worm)	hypothetical protein	0.1276	0.3103	0.3067
Brugia malayi	Protein kinase domain containing protein	0.2124	0.9596	0.9414
Echinococcus granulosus	signal transduction protein lnk realted	0.1276	0.3103	0.3067
Brugia malayi	Sex muscle abnormal protein 5	0.1299	0.3279	0.0255
Echinococcus granulosus	tyrosine protein kinase Srms	0.2124	0.9596	0.9594
Schistosoma mansoni	growth factor receptor-bound protein	0.1299	0.3279	0.3279
Echinococcus granulosus	SH2 domain containing protein 7	0.1276	0.3103	0.3067
Loa Loa (eye worm)	TK/ABL protein kinase	0.2124	0.9596	0.9594
Loa Loa (eye worm)	hypothetical protein	0.1276	0.3103	0.3067
Echinococcus granulosus	tyrosine protein kinase ABL1	0.2124	0.9596	0.9594
Brugia malayi	Protein kinase domain containing protein	0.2124	0.9596	0.9414
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.2177	1	1
Schistosoma mansoni	vav2	0.1276	0.3103	0.3103
Echinococcus multilocularis	SHC transforming protein 3	0.1276	0.3103	0.3067
Loa Loa (eye worm)	TK/FER protein kinase	0.2124	0.9596	0.9594
Echinococcus granulosus	c src tyrosine kinase	0.2147	0.9772	0.9771
Schistosoma mansoni	tyrosine kinase	0.2147	0.9772	0.9772
Echinococcus multilocularis	phosphatidylinositol 3 kinase regulatory subunit	0.1276	0.3103	0.3067
Loa Loa (eye worm)	hypothetical protein	0.1299	0.3279	0.3244
Echinococcus granulosus	growth factor receptor bound protein 2	0.1299	0.3279	0.3244
Echinococcus granulosus	tensin C1 domain containing phosphatase	0.1276	0.3103	0.3067
Schistosoma mansoni	hypothetical protein	0.1276	0.3103	0.3103
Loa Loa (eye worm)	hypothetical protein	0.1276	0.3103	0.3067
Echinococcus granulosus	N chimaerin	0.1276	0.3103	0.3067
Loa Loa (eye worm)	TK/FER protein kinase	0.2124	0.9596	0.9594
Echinococcus granulosus	SHC transforming protein 3	0.1276	0.3103	0.3067
Loa Loa (eye worm)	hypothetical protein	0.1276	0.3103	0.3067
Echinococcus granulosus	tyrosine protein kinase Src42A	0.2177	1	1
Echinococcus multilocularis	tyrosine protein kinase Fps85D	0.2124	0.9596	0.9594
Loa Loa (eye worm)	hypothetical protein	0.1276	0.3103	0.3067
Entamoeba histolytica	protein kinase, putative	0.1276	0.3103	0.3197
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.1276	0.3103	0.3067
Echinococcus granulosus	tyrosine protein kinase Fps85D	0.2124	0.9596	0.9594
Onchocerca volvulus		0.2124	0.9596	1
Echinococcus multilocularis	tyrosine protein kinase ABL1	0.2124	0.9596	0.9594
Echinococcus multilocularis	SH2 motif	0.1276	0.3103	0.3067
Entamoeba histolytica	SH2-protein kinase domain containing protein	0.2124	0.9596	1
Echinococcus multilocularis	growth factor receptor bound protein 2	0.1299	0.3279	0.3244

Activities

Activity type	Activity value	Assay description	Source	Reference
CLH (ADMET)	< 3 uL/min	Clearance in human hepatocytes assessed per 10'6 cells	ChEMBL.	23414842
IC50 (binding)	= 0.018 uM	Displacement of [125I]MIP-1alpha from human recombinant CCR1 expressed in HEK293 cells after 1.5 hrs	ChEMBL.	23414842
IC50 (binding)	= 0.068 uM	Antagonist activity at CCR1 receptor in human THP1 cells assessed as inhibition of MIP-1alpha-induced chemotaxis after 2 hrs by fluorescence assay	ChEMBL.	23414842

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: CHEMBL2332942

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 1735249