Detailed information for compound 1720560

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(c(c1)C)Cl)C(=O)O
  • InChi: 1S/C27H34ClFN2O3/c1-19-16-24(6-7-25(19)28)34-23-10-12-30(13-11-23)18-21-8-14-31(15-9-21)26(27(32)33)17-20-2-4-22(29)5-3-20/h2-7,16,21,23,26H,8-15,17-18H2,1H3,(H,32,33)/t26-/m0/s1
  • InChiKey: HLXZPGHNFUSVMT-SANMLTNESA-N  


Substructure search Similarity search

Network

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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
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus histone acetyltransferase KAT2B 0.0042 0.0266 0.0254
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0035 0.022 0.0209
Loa Loa (eye worm) hypothetical protein 0.0031 0.0187 0.0175
Loa Loa (eye worm) hypothetical protein 0.143 0.9985 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.022 0.0209
Trichomonas vaginalis bromodomain-containing protein, putative 0.0042 0.0266 0.1588
Loa Loa (eye worm) hypothetical protein 0.0035 0.022 0.0209
Loa Loa (eye worm) hypothetical protein 0.0035 0.022 0.0209
Echinococcus granulosus mitogen activated protein kinase kinase kinase 0.1432 1 1
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0042 0.0266 1
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0143 0.0972 0.0961
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.003 0.0179 0.0167
Loa Loa (eye worm) runx1 0.0057 0.0372 0.0361
Brugia malayi Pre-SET motif family protein 0.0031 0.0187 0.0175
Loa Loa (eye worm) hypothetical protein 0.0035 0.022 0.0209
Mycobacterium ulcerans esterase/lipase LipP 0.0035 0.022 0.5
Trichomonas vaginalis esterase, putative 0.0035 0.022 0.1315
Echinococcus multilocularis mitogen activated protein kinase kinase kinase 0.1432 1 1
Echinococcus granulosus beta LACTamase domain containing family member 0.0035 0.022 0.0209
Onchocerca volvulus 0.0035 0.022 0.0662
Loa Loa (eye worm) hypothetical protein 0.0455 0.3159 0.3156
Schistosoma mansoni protein kinase 0.1432 1 1
Schistosoma mansoni lozenge 0.0057 0.0372 0.036
Onchocerca volvulus 0.0243 0.1676 0.5288
Trypanosoma brucei hypothetical protein, conserved 0.0035 0.022 0.5
Brugia malayi hypothetical protein 0.0455 0.3159 0.3151
Trichomonas vaginalis set domain proteins, putative 0.0243 0.1676 1
Mycobacterium ulcerans lipase LipD 0.0035 0.022 0.5
Loa Loa (eye worm) acetyltransferase 0.0143 0.0972 0.0963
Loa Loa (eye worm) hypothetical protein 0.0455 0.3159 0.3156
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0227 0.156 1
Brugia malayi beta-lactamase family protein 0.0035 0.022 0.0209
Leishmania major hypothetical protein, conserved 0.0035 0.022 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.022 0.1315
Brugia malayi beta-lactamase family protein 0.0035 0.022 0.0209
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0042 0.0266 1
Plasmodium vivax SET domain protein, putative 0.0031 0.0187 0.6967
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.0187 0.0175
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0035 0.022 0.0209
Giardia lamblia Histone acetyltransferase GCN5 0.0039 0.0242 0.5
Loa Loa (eye worm) beta-lactamase 0.0035 0.022 0.0209
Echinococcus multilocularis geminin 0.0166 0.1135 0.1125
Brugia malayi Pre-SET motif family protein 0.0214 0.147 0.1459
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.0187 0.0175
Onchocerca volvulus 0.0455 0.3159 1
Echinococcus granulosus histone acetyltransferase KAT2B 0.0139 0.0944 0.0933
Onchocerca volvulus 0.0035 0.022 0.0662
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0214 0.147 0.1461
Schistosoma mansoni hypothetical protein 0.0166 0.1135 0.1125
Mycobacterium leprae conserved hypothetical protein 0.0035 0.022 0.5
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative 0.0433 0.3006 1
Plasmodium vivax hypothetical protein, conserved 0.0035 0.022 0.8255
Toxoplasma gondii ABC1 family protein 0.0035 0.022 0.8255
Onchocerca volvulus 0.0035 0.022 0.0662
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0143 0.0972 0.0961
Echinococcus granulosus geminin 0.0166 0.1135 0.1125
Schistosoma mansoni hypothetical protein 0.0166 0.1135 0.1125
Onchocerca volvulus 0.0031 0.0187 0.0555
Entamoeba histolytica acetyltransferase, GNAT family 0.0039 0.0242 0.5
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0035 0.022 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.022 0.1315
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0031 0.0187 0.6967
Plasmodium falciparum histone acetyltransferase GCN5 0.0039 0.0242 0.5
Schistosoma mansoni protein kinase 0.1432 1 1
Echinococcus multilocularis beta LACTamase domain containing family member 0.0035 0.022 0.0209
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0031 0.0187 0.0175
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0795 0.554 0.5534
Mycobacterium ulcerans beta-lactamase 0.0035 0.022 0.5
Mycobacterium ulcerans hypothetical protein 0.0035 0.022 0.5
Loa Loa (eye worm) hypothetical protein 0.0035 0.022 0.0209
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.022 0.0209
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.022 0.1315
Loa Loa (eye worm) STE/STE11/ASK protein kinase 0.0433 0.3006 0.3002
Loa Loa (eye worm) hypothetical protein 0.0431 0.2991 0.2987
Brugia malayi acetyltransferase, GNAT family protein 0.0143 0.0972 0.0961
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0042 0.0266 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0035 0.022 0.1315
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.0187 0.0175
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0042 0.0266 0.1588
Mycobacterium leprae Probable lipase LipE 0.0035 0.022 0.5
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0031 0.0187 0.0175
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative 0.0433 0.3006 1
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0031 0.0187 0.0175
Echinococcus granulosus histone lysine methyltransferase setb 0.0031 0.0187 0.0175
Echinococcus multilocularis Protein lozenge 0.0057 0.0372 0.036
Trichomonas vaginalis penicillin-binding protein, putative 0.0035 0.022 0.1315
Brugia malayi beta-lactamase 0.0035 0.022 0.0209
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.022 0.0209
Loa Loa (eye worm) hypothetical protein 0.0035 0.022 0.0209

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 4 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 Binding affinity to histamine H1 receptor ChEMBL. 23021991
Ki (binding) = 8.1 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

Bibliographic References

1 literature reference was collected for this gene.

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