TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 489.022 | Formula: C27H34ClFN2O3
H donors: 1 H acceptors: 2 LogP: 3.67 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: Fc1ccc(cc1)C[C@H](N1CCC(CC1)CN1CCC(CC1)Oc1ccc(cc1C)Cl)C(=O)O
InChi: 1S/C27H34ClFN2O3/c1-19-16-22(28)4-7-26(19)34-24-10-12-30(13-11-24)18-21-8-14-31(15-9-21)25(27(32)33)17-20-2-5-23(29)6-3-20/h2-7,16,21,24-25H,8-15,17-18H2,1H3,(H,32,33)/t25-/m0/s1
InChiKey: MOHMWXTYADLKCG-VWLOTQADSA-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 3	Starlite/ChEMBL	References
Homo sapiens	histamine receptor H1	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
Trichomonas vaginalis	glucosylceramidase, putative	0.0275	0.6265	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0275	0.6265	1
Onchocerca volvulus		0.0038	0.0758	0.1866
Loa Loa (eye worm)	hypothetical protein	0.0071	0.1517	0.2421
Schistosoma mansoni	cpg binding protein	0.0032	0.0618	0.0618
Loa Loa (eye worm)	MH2 domain-containing protein	0.0008	0.0059	0.0094
Schistosoma mansoni	cpg binding protein	0.0031	0.0578	0.0578
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0009	0.0086	0.0086
Trypanosoma brucei	hypothetical protein, conserved	0.0038	0.0758	0.5
Mycobacterium leprae	conserved hypothetical protein	0.0038	0.0758	0.5
Loa Loa (eye worm)	transcription factor SMAD2	0.0121	0.269	0.4294
Loa Loa (eye worm)	histone methyltransferase	0.0009	0.0086	0.0138
Echinococcus granulosus	GPCR family 2	0.0033	0.063	0.063
Schistosoma mansoni	hypothetical protein	0.0033	0.063	0.063
Trypanosoma cruzi	hypothetical protein, conserved	0.0038	0.0758	0.5
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0758	0.121
Echinococcus granulosus	beta LACTamase domain containing family member	0.0038	0.0758	0.0758
Brugia malayi	Latrophilin receptor protein 2	0.0033	0.063	0.1006
Brugia malayi	beta-lactamase family protein	0.0038	0.0758	0.121
Loa Loa (eye worm)	beta-lactamase	0.0038	0.0758	0.121
Trypanosoma cruzi	hypothetical protein, conserved	0.0038	0.0758	0.5
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0008	0.0043	0.0043
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0758	0.121
Brugia malayi	CXXC zinc finger family protein	0.0031	0.0578	0.0922
Echinococcus granulosus	Smad4	0.0008	0.0059	0.0059
Brugia malayi	O-Glycosyl hydrolase family 30 protein	0.0275	0.6265	1
Schistosoma mansoni	smad1 5 8 and	0.0008	0.0059	0.0059
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0104	0.2281	0.364
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0038	0.0758	0.0758
Schistosoma mansoni	hypothetical protein	0.0033	0.063	0.063
Loa Loa (eye worm)	Smad1	0.0008	0.0059	0.0094
Schistosoma mansoni	hypothetical protein	0.0033	0.063	0.063
Trichomonas vaginalis	glucosylceramidase, putative	0.018	0.4064	0.6472
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0008	0.0059	0.0059
Brugia malayi	MH2 domain containing protein	0.0008	0.0059	0.0094
Brugia malayi	MH2 domain containing protein	0.0008	0.0059	0.0094
Echinococcus granulosus	smad	0.0008	0.0059	0.0059
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0104	0.2281	0.364
Echinococcus granulosus	mothers against decapentaplegic 5	0.0008	0.0059	0.0059
Trichomonas vaginalis	D-aminoacylase, putative	0.0038	0.0758	0.1172
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0758	0.121
Schistosoma mansoni	hypothetical protein	0.018	0.4064	0.4064
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0058	0.1214	1
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0758	0.121
Schistosoma mansoni	Smad4	0.0008	0.0059	0.0059
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0008	0.0059	0.0059
Giardia lamblia	DNA repair protein RAD52	0.037	0.8479	0.5
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0033	0.063	0.063
Echinococcus multilocularis	smad	0.0008	0.0059	0.0059
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0031	0.0578	0.0922
Brugia malayi	latrophilin 2 splice variant baaae	0.0071	0.1517	0.2421
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0008	0.0059	0.0059
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0038	0.0758	0.0758
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0758	0.121
Brugia malayi	Smad1	0.0008	0.0059	0.0094
Schistosoma mansoni	smad	0.0008	0.0059	0.0059
Schistosoma mansoni	hypothetical protein	0.0033	0.063	0.063
Schistosoma mansoni	smad1 5 8 and	0.0008	0.0059	0.0059
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0033	0.063	0.063
Echinococcus multilocularis	cpg binding protein	0.0032	0.0618	0.0618
Leishmania major	hypothetical protein, conserved	0.0038	0.0758	0.5
Trichomonas vaginalis	esterase, putative	0.0038	0.0758	0.1172
Trichomonas vaginalis	glucosylceramidase, putative	0.0275	0.6265	1
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0038	0.0758	0.121
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0758	0.121
Trichomonas vaginalis	glucosylceramidase, putative	0.018	0.4064	0.6472
Entamoeba histolytica	DNA repair and recombination protein RAD52, putative	0.037	0.8479	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0038	0.0758	0.1172
Trichomonas vaginalis	glucosylceramidase, putative	0.018	0.4064	0.6472
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0008	0.0043	0.0043
Loa Loa (eye worm)	hypothetical protein	0.0033	0.063	0.1006
Trichomonas vaginalis	glucosylceramidase, putative	0.0275	0.6265	1
Brugia malayi	MH2 domain containing protein	0.0121	0.269	0.4294
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0245	0.5565	1
Echinococcus granulosus	geminin	0.018	0.4064	0.4064
Trichomonas vaginalis	glucosylceramidase, putative	0.018	0.4064	0.6472
Mycobacterium ulcerans	lipase LipD	0.0038	0.0758	0.5
Echinococcus granulosus	cpg binding protein	0.0032	0.0618	0.0618
Loa Loa (eye worm)	hypothetical protein	0.0104	0.2281	0.364
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0033	0.063	0.063
Schistosoma mansoni	hypothetical protein	0.018	0.4064	0.4064
Trichomonas vaginalis	glucosylceramidase, putative	0.018	0.4064	0.6472
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0009	0.0086	0.0086
Brugia malayi	F/Y-rich N-terminus family protein	0.0009	0.0084	0.0133
Onchocerca volvulus		0.0038	0.0758	0.1866
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0038	0.0758	0.0758
Schistosoma mansoni	cpg binding protein	0.0032	0.0618	0.0618
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0008	0.0043	0.0043
Schistosoma mansoni	smad1 5 8 and	0.0008	0.0059	0.0059
Onchocerca volvulus		0.0038	0.0758	0.1866
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0104	0.2281	0.364
Loa Loa (eye worm)	MH1 domain-containing protein	0.0008	0.0059	0.0094
Mycobacterium ulcerans	beta-lactamase	0.0038	0.0758	0.5
Mycobacterium ulcerans	esterase/lipase LipP	0.0038	0.0758	0.5
Echinococcus multilocularis	Smad4	0.0008	0.0059	0.0059
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0033	0.063	0.063
Plasmodium vivax	hypothetical protein, conserved	0.0038	0.0758	0.5
Echinococcus multilocularis	GPCR, family 2	0.0033	0.063	0.063
Loa Loa (eye worm)	MH2 domain-containing protein	0.0121	0.269	0.4294
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0033	0.063	0.1006
Echinococcus multilocularis	geminin	0.018	0.4064	0.4064
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0065	0.1375	0.1375
Loa Loa (eye worm)	O-glycosyl hydrolase family 30 protein	0.0275	0.6265	1
Trichomonas vaginalis	glucosylceramidase, putative	0.018	0.4064	0.6472
Brugia malayi	MH1 domain containing protein	0.0008	0.0059	0.0094
Trichomonas vaginalis	penicillin-binding protein, putative	0.0038	0.0758	0.1172
Trichomonas vaginalis	glucosylceramidase, putative	0.019	0.429	0.6835
Schistosoma mansoni	hypothetical protein	0.0071	0.1517	0.1517
Echinococcus granulosus	mixed lineage leukemia protein mll	0.0008	0.0043	0.0043
Mycobacterium leprae	Probable lipase LipE	0.0038	0.0758	0.5
Brugia malayi	beta-lactamase family protein	0.0038	0.0758	0.121
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0038	0.0758	0.121
Trichomonas vaginalis	glucosylceramidase, putative	0.0275	0.6265	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0275	0.6265	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.0038	0.0758	0.1172
Mycobacterium ulcerans	hypothetical protein	0.0038	0.0758	0.5
Onchocerca volvulus		0.0031	0.0578	0.1421
Brugia malayi	beta-lactamase	0.0038	0.0758	0.121
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0008	0.0059	0.0059
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0038	0.0758	0.5
Trichomonas vaginalis	glucosylceramidase, putative	0.019	0.429	0.6835
Trichomonas vaginalis	glucosylceramidase, putative	0.018	0.4064	0.6472
Onchocerca volvulus	Glucosylceramidase homolog	0.018	0.4064	1
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0033	0.063	0.1006
Brugia malayi	MH1 domain containing protein	0.0008	0.0059	0.0094
Trichomonas vaginalis	D-aminoacylase, putative	0.0038	0.0758	0.1172
Echinococcus multilocularis	mixed lineage leukemia protein mll	0.0008	0.0043	0.0043

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	> 4.5	Displacement of 3,7-Bis[2-(4-nitro[3,5-3H]phenyl)ethyl]-3,7-diazabicyclo[3.3.1]nonane from human ERG expressed in HEK cells after 3 hrs by TopCount analysis	ChEMBL.	23021991
Ki (binding)	= 7.1	Binding affinity to histamine H1 receptor	ChEMBL.	23021991
Ki (binding)	= 8.4	Binding affinity to human CCR3 expressed in CHOK1 cells by radioligand displacement assay	ChEMBL.	23021991

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: CHEMBL2158780

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 1724094