TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 504.545 | Formula: C26H31F3N4O3
H donors: 3 H acceptors: 4 LogP: 2.65 Rotable bonds: 9
Rule of 5 violations (Lipinski): 2
SMILES: Cc1ccc(nc1)[C@]1(O)CC[C@@H](CC1)N[C@H]1CCN(C1)C(=O)CNC(=O)c1cccc(c1)C(F)(F)F
InChi: 1S/C26H31F3N4O3/c1-17-5-6-22(30-14-17)25(36)10-7-20(8-11-25)32-21-9-12-33(16-21)23(34)15-31-24(35)18-3-2-4-19(13-18)26(27,28)29/h2-6,13-14,20-21,32,36H,7-12,15-16H2,1H3,(H,31,35)/t20-,21-,25-/m0/s1
InChiKey: HXIUUHJTOUYZOH-WATLYSKOSA-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	mitogen activated protein kinase	0.005	0.7673	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0016	0.1472	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0062	1	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0016	0.1472	1
Onchocerca volvulus		0.0016	0.1472	1
Onchocerca volvulus		0.0016	0.1472	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0016	0.1472	0.1918
Echinococcus multilocularis	cysteine protease	0.0016	0.1472	0.1918
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0016	0.1472	0.1918
Giardia lamblia	Kinase, CMGC MAPK	0.005	0.7673	0.5
Plasmodium vivax	vivapain-2	0.0016	0.1472	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0016	0.1472	0.1918
Trichomonas vaginalis	CMGC family protein kinase	0.005	0.7673	1
Entamoeba histolytica	cysteine protease, putative	0.0016	0.1472	1
Onchocerca volvulus	Cathepsin F homolog	0.0016	0.1472	1
Brugia malayi	Cathepsin L-like precursor	0.0016	0.1472	0.1918
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0062	1	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0016	0.1472	0.1918
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0057	0.8997	0.8997
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0016	0.1472	0.1918
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0016	0.1472	0.1918
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0016	0.1472	0.1918
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0016	0.1472	0.1918
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0062	1	1
Brugia malayi	cathepsin L-like precursor	0.0011	0.0468	0.061
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0016	0.1472	0.1918
Trypanosoma cruzi	cysteine peptidase, putative	0.0062	1	1
Leishmania major	mitogen activated protein kinase, putative,map kinase, putative	0.005	0.7673	0.7271
Schistosoma mansoni	serine/threonine protein kinase	0.005	0.7673	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0016	0.1472	0.1918
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.005	0.7673	0.7673
Onchocerca volvulus		0.0016	0.1472	1
Leishmania major	cathepsin L-like protease	0.0062	1	1
Trypanosoma cruzi	mitogen activated protein kinase 4, putative	0.005	0.7673	0.7673
Echinococcus granulosus	mitogen activated protein kinase 3	0.005	0.7673	1
Loa Loa (eye worm)	cysteine protease	0.0016	0.1472	0.1393
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0062	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0062	1	1
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0011	0.0468	0.061
Brugia malayi	Cathepsin L-like precursor	0.0016	0.1472	0.1918
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0011	0.0468	0.061
Echinococcus granulosus	cathepsin l1	0.0011	0.0468	0.061
Entamoeba histolytica	cysteine proteinase, putative	0.0016	0.1472	1
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.005	0.7673	0.7673
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0016	0.1472	0.1918
Brugia malayi	Cathepsin L-like precursor	0.0016	0.1472	0.1918
Brugia malayi	Cathepsin L-like precursor	0.0016	0.1472	0.1918
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0011	0.0468	0.061
Loa Loa (eye worm)	ctsf protein	0.0016	0.1472	0.1393
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0016	0.1472	0.1918
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0062	1	1
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	0.005	0.7673	1
Entamoeba histolytica	cysteine proteinase, putative	0.0011	0.0468	0.3182
Leishmania major	mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440	0.005	0.7673	0.7271
Trypanosoma brucei	mitogen activated protein kinase 4, putative	0.005	0.7673	0.7673
Brugia malayi	Cathepsin L-like precursor	0.0011	0.0468	0.061
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0016	0.1472	0.1918
Echinococcus multilocularis	cathepsin L cysteine protease	0.0016	0.1472	0.1918
Onchocerca volvulus		0.0016	0.1472	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0016	0.1472	0.1918
Trypanosoma cruzi	mitogen activated protein kinase 2, putative	0.005	0.7673	0.7673
Onchocerca volvulus		0.0016	0.1472	1
Brugia malayi	Cathepsin L-like precursor	0.0016	0.1472	0.1918
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0016	0.1472	0.1918
Trichomonas vaginalis	CMGC family protein kinase	0.005	0.7673	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0062	1	1
Leishmania major	cathepsin L-like protease	0.0062	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0016	0.1472	0.1918
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0016	0.1472	0.1918
Onchocerca volvulus		0.0016	0.1472	1
Plasmodium vivax	vivapain-2	0.0016	0.1472	1
Onchocerca volvulus		0.0016	0.1472	1
Echinococcus granulosus	cathepsin l1	0.0016	0.1472	0.1918
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0016	0.1472	0.1918
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0016	0.1472	0.1918
Schistosoma mansoni	cathepsin F (C01 family)	0.0011	0.0468	0.061
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0016	0.1472	0.1918
Schistosoma mansoni	cathepsin F (C01 family)	0.0016	0.1472	0.1918
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0062	1	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0016	0.1472	0.1918
Entamoeba histolytica	cysteine proteinase, putative	0.0016	0.1472	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0016	0.1472	0.1393
Echinococcus multilocularis	mitogen activated protein kinase 3	0.005	0.7673	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0016	0.1472	0.1918
Brugia malayi	Papain family cysteine protease containing protein	0.0016	0.1472	0.1918
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0016	0.1472	0.1918
Trypanosoma brucei	protein kinase, putative	0.005	0.7673	0.7673
Onchocerca volvulus	Cathepsin L homolog	0.0016	0.1472	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0016	0.1472	0.1918
Trichomonas vaginalis	CMGC family protein kinase	0.005	0.7673	1
Echinococcus multilocularis	mitogen activated protein kinase	0.005	0.7673	1
Brugia malayi	Cathepsin L-like precursor	0.0016	0.1472	0.1918
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0016	0.1472	0.1918
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0016	0.1472	0.1393
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0062	1	1
Trypanosoma cruzi	major cysteine proteinase, putative	0.0049	0.7525	0.7525
Loa Loa (eye worm)	fibroinase	0.0016	0.1472	0.1393
Trypanosoma cruzi	cysteine peptidase, putative	0.0062	1	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0016	0.1472	1
Echinococcus multilocularis	cysteine protease	0.0016	0.1472	0.1918
Onchocerca volvulus	Cathepsin L homolog	0.0016	0.1472	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0016	0.1472	0.1918
Toxoplasma gondii	CMGC kinase, MAPK family (ERK) MAPK-1	0.005	0.7673	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0062	1	1
Trichomonas vaginalis	CMGC family protein kinase	0.005	0.7673	1
Brugia malayi	MAP kinase sur-1	0.005	0.7673	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0062	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0016	0.1472	0.1918
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0016	0.1472	0.1918
Loa Loa (eye worm)	hypothetical protein	0.0016	0.1472	0.1393
Brugia malayi	Cathepsin L-like precursor	0.0011	0.0468	0.061
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0062	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0016	0.1472	0.1918
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0016	0.1472	0.1918
Trypanosoma cruzi	cysteine peptidase, putative	0.0016	0.1472	0.1472
Trypanosoma cruzi	cruzipain precursor, putative	0.0062	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0016	0.1472	0.1918

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 6.9 nM	Displacement of [125I]MCP1 from human CCR2 in PBMC after 30 mins by gamma counting	ChEMBL.	24900280
IC50 (functional)	= 15 nM	Antagonist activity at CCR2 receptor in human PBMC assessed as inhibition of MCP1-mediated leukocyte chemotaxis after 30 mins by microscopy	ChEMBL.	24900280
IC50 (binding)	= 24 uM	Displacement of [3H]dofetilide from human ERG	ChEMBL.	24900280
Inhibition (binding)	= 71 %	Inhibition of human ERG at 10 uM by patch clamp assay	ChEMBL.	24900280

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: CHEMBL2029417

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 1653367