Detailed information for compound 1047067

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 657.741 | Formula: C35H43F4N5O3
  • H donors: 2 H acceptors: 3 LogP: 2.97 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: [O-]C(=O)C(F)(F)F.C[C@@H]1NCCN(C1)Cc1cccc(c1)c1cc(CNC(=O)c2cccc(c2)CN2CC[N+](CC2)(C)C)ccc1F
  • InChi: 1S/C33H42FN5O.C2HF3O2/c1-25-22-38(13-12-35-25)24-27-6-4-8-29(18-27)31-20-26(10-11-32(31)34)21-36-33(40)30-9-5-7-28(19-30)23-37-14-16-39(2,3)17-15-37;3-2(4,5)1(6)7/h4-11,18-20,25,35H,12-17,21-24H2,1-3H3;(H,6,7)/t25-;/m0./s1
  • InChiKey: YBEYGDJWJWOQAQ-UQIIZPHYSA-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 cholinergic receptor, muscarinic 2 Starlite/ChEMBL References
Homo sapiens cholinergic receptor, muscarinic 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi 20S proteasome subunit 0.0079 0.1777 0.3546
Echinococcus granulosus Proteasome subunit alpha beta 0.0032 0.0048 0.0048
Echinococcus multilocularis proteasome (prosome, macropain) subunit, beta 0.0079 0.1777 0.1777
Mycobacterium leprae proteasome (beta subunit) PrcB 0.0165 0.4923 1
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0165 0.4923 1
Loa Loa (eye worm) proteasome subunit alpha type 3 0.0032 0.0048 0.0098
Echinococcus multilocularis Proteasome subunit alpha type 7 0.0032 0.0048 0.0048
Plasmodium vivax proteasome subunit beta type-2, putative 0.0079 0.1777 0.3546
Loa Loa (eye worm) proteasome subunit beta type 2 0.0079 0.1777 0.3609
Echinococcus multilocularis proteasome subunit beta (t family) proteasome (prosome macropain) subunit beta 0.0032 0.0048 0.0048
Brugia malayi proteasome subunit beta type 1 0.0128 0.357 0.7224
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.0165 0.4923 1
Echinococcus multilocularis nuclear factor of activated T cells 5 0.0303 1 1
Echinococcus multilocularis 20S proteasome subunit alpha 6 0.0032 0.0048 0.0048
Loa Loa (eye worm) proteasome subunit alpha type 6 0.0032 0.0048 0.0098
Mycobacterium ulcerans proteasome PrcB 0.0165 0.4923 1
Giardia lamblia Proteasome subunit beta type 1 0.0128 0.357 0.7224
Echinococcus multilocularis proteasome (prosome macropain) subunit beta type 0.0032 0.0048 0.0048
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0165 0.4923 1
Echinococcus granulosus proteasome subunit beta type 7 0.0032 0.0048 0.0048
Entamoeba histolytica proteasome subunit beta type 1, putative 0.0128 0.357 0.7224
Loa Loa (eye worm) 20S proteasome alpha5 subunit 0.0032 0.0048 0.0098
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0079 0.1777 0.3546
Plasmodium vivax proteasome subunit beta type-5, putative 0.0165 0.4923 1
Trypanosoma brucei proteasome subunit beta type-2, putative 0.0079 0.1777 0.3546
Plasmodium falciparum proteasome subunit beta type-1, putative 0.0128 0.357 0.7224
Loa Loa (eye worm) proteasome subunit beta type 1 0.0128 0.357 0.7251
Trypanosoma cruzi proteasome beta 6 subunit, putative 0.0128 0.357 0.7224
Echinococcus multilocularis proteasome subunit alpha type 2 0.0032 0.0048 0.0048
Wolbachia endosymbiont of Brugia malayi ATP-dependent protease peptidase subunit 0.0032 0.0048 0.5
Echinococcus multilocularis proteasome (prosome, macropain) 0.0165 0.4923 0.4923
Echinococcus granulosus proteasome prosome macropain subunit beta type 0.0032 0.0048 0.0048
Echinococcus multilocularis Proteasome subunit alpha type 7 0.0032 0.0048 0.0048
Loa Loa (eye worm) PAS-3 protein 0.0032 0.0048 0.0098
Brugia malayi proteasome subunit beta type 2 0.0079 0.1777 0.3546
Plasmodium falciparum proteasome subunit beta type-5 0.0165 0.4923 1
Trypanosoma brucei proteasome beta 6 subunit 0.0128 0.357 0.7224
Plasmodium vivax proteasome subunit beta type-1, putative 0.0128 0.357 0.7224
Toxoplasma gondii proteasome subunit beta type 1, putative 0.0128 0.357 0.7224
Echinococcus granulosus proteasome prosome macropain 0.0165 0.4923 0.4923
Echinococcus granulosus proteasome subunit alpha type 6 0.0032 0.0048 0.0048
Entamoeba histolytica proteasome subunit beta type 5 precursor, putative 0.0165 0.4923 1
Giardia lamblia Proteasome subunit beta type 2 0.0079 0.1777 0.3546
Echinococcus multilocularis proteasome (prosome, macropain) subunit, beta 0.0128 0.357 0.357
Echinococcus multilocularis Proteasome subunit alpha type 7 0.0032 0.0048 0.0048
Echinococcus multilocularis subfamily T1A non peptidase ue 0.0032 0.0048 0.0048
Trypanosoma cruzi proteasome subunit beta type-2, putative 0.0079 0.1777 0.3546
Loa Loa (eye worm) proteasome subunit alpha type 2 0.0032 0.0048 0.0098
Leishmania major proteasome beta 2 subunit, putative 0.0079 0.1777 0.3546
Giardia lamblia Proteasome subunit beta type 5 precursor 0.0165 0.4923 1
Trypanosoma brucei proteasome subunit beta type-5, putative 0.0165 0.4923 1
Toxoplasma gondii proteasome subunit beta type 2, putative 0.0079 0.1777 0.3546
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.0032 0.0048 0.0098
Echinococcus granulosus proteasome subunit beta t family 0.0032 0.0048 0.0048
Echinococcus granulosus Proteasome subunit alpha type 7 0.0032 0.0048 0.0048
Echinococcus granulosus 20S proteasome subunit alpha 6 0.0032 0.0048 0.0048
Brugia malayi Proteasome A-type and B-type family protein 0.0165 0.4923 1
Leishmania major proteasome beta 5 subunit, putative 0.0165 0.4923 1
Echinococcus granulosus proteasome subunit alpha type 2 0.0032 0.0048 0.0048
Echinococcus multilocularis Proteasome, subunit alpha beta 0.0032 0.0048 0.0048
Schistosoma mansoni proteasome catalytic subunit 3 (T01 family) 0.0165 0.4923 1
Echinococcus granulosus proteasome subunit beta type 6 0.0032 0.0048 0.0048
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0079 0.1777 0.3546
Echinococcus granulosus proteasome prosome macropain subunit alpha 0.0032 0.0048 0.0048
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0128 0.357 0.7224
Loa Loa (eye worm) proteasome subunit beta type 3 0.0032 0.0048 0.0098
Leishmania major proteasome beta 6 subunit, putative,20S proteasome beta 6 subunit, putative 0.0128 0.357 0.7224
Echinococcus granulosus subfamily T1A non peptidase ue 0.0032 0.0048 0.0048
Plasmodium falciparum proteasome subunit beta type-2, putative 0.0079 0.1777 0.3546
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.0032 0.0048 0.0098
Echinococcus multilocularis proteasome (prosome macropain) subunit alpha 0.0032 0.0048 0.0048
Entamoeba histolytica probable proteasome subunit beta type 2, putative 0.0079 0.1777 0.3546
Mycobacterium tuberculosis Proteasome beta subunit PrcB; assembles with alpha subunit PrcA. 0.0165 0.4923 1
Trypanosoma cruzi proteasome beta 6 subunit, putative 0.0128 0.357 0.7224
Toxoplasma gondii proteasome subunit beta type, putative 0.0165 0.4923 1
Schistosoma mansoni proteasome subunit beta 2 (T01 family) 0.0079 0.1777 0.3546
Echinococcus granulosus proteasome prosome macropain subunit beta 0.0079 0.1777 0.1777
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.0032 0.0048 0.0098
Loa Loa (eye worm) proteasome subunit alpha type 1 0.0032 0.0048 0.0098
Echinococcus multilocularis proteasome subunit alpha type 6 0.0032 0.0048 0.0048
Schistosoma mansoni proteasome subunit beta 1 (T01 family) 0.0128 0.357 0.7224
Echinococcus multilocularis proteasome subunit beta type 7 0.0032 0.0048 0.0048
Loa Loa (eye worm) proteasome subunit alpha type 7-1 0.0032 0.0048 0.0098
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0165 0.4923 1
Echinococcus granulosus proteasome prosome macropain subunit beta 0.0128 0.357 0.357
Echinococcus multilocularis proteasome subunit beta type 6 0.0032 0.0048 0.0048
Schistosoma mansoni proteasome subunit beta 2 (T01 family) 0.0079 0.1777 0.3546
Onchocerca volvulus Notchless protein homolog 0.0032 0.0048 0.5

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = 85 % Inhibition of methacholine-induced bronchoconstriction in intranasally single dosed conscious BALB/c mouse assessed by measuring enhanced pause at 5 ug after 5 hrs by barometric plethysmography relative to control ChEMBL. 18798607
Inhibition (functional) = 95 % Inhibition of methacholine-induced bronchoconstriction in intranasally single dosed conscious BALB/c mouse assessed by measuring enhanced pause at 5 ug after 15 mins by barometric plethysmography relative to control ChEMBL. 18798607
Kd (functional) = 7.9 Antagonist activity at cloned muscarinic M2 receptor-Gqi5 chimeric protein expressed in CHO cells assessed as acetylcholine-induced change in cytosolic calcium concentration by FLIPR assay ChEMBL. 18798607
Kd (functional) = 8.7 Antagonist activity at cloned muscarinic M1 receptor expressed in CHO cells assessed as acetylcholine-induced change in cytosolic calcium concentration by FLIPR assay ChEMBL. 18798607
Ratio (functional) = 9.8 Antagonist activity at cloned muscarinic M3 receptor expressed in CHO cells assessed as acetylcholine-induced change in cytosolic calcium concentration by FLIPR assay ChEMBL. 18798607

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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