Detailed information for compound 208726

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 615.716 | Formula: C35H41N3O7
  • H donors: 2 H acceptors: 6 LogP: 4.58 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc2c(c1)C(=O)CC(C(=O)NCC(=O)O)N(C(C(=O)N2Cc1ccccc1)CC12CC3CC(C2)CC(C1)C3)C(=O)C
  • InChi: 1S/C35H41N3O7/c1-21(39)38-29(33(43)36-19-32(41)42)14-31(40)27-13-26(45-2)8-9-28(27)37(20-22-6-4-3-5-7-22)34(44)30(38)18-35-15-23-10-24(16-35)12-25(11-23)17-35/h3-9,13,23-25,29-30H,10-12,14-20H2,1-2H3,(H,36,43)(H,41,42)
  • InChiKey: MHEQBVDWTZHIBI-UHFFFAOYSA-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
Mus musculus cholecystokinin B receptor 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
Schistosoma mansoni plasma membrane calcium-transporting atpase 0.009 0.0997 0.022
Mycobacterium ulcerans metal cation-transporting p-type ATPase F, CtpF 0.009 0.0997 0.2287
Echinococcus granulosus calcium transporting ATPase type 2C member 0.009 0.0997 0.022
Plasmodium falciparum calcium-transporting ATPase 0.009 0.0997 0.5
Echinococcus multilocularis nervana 2 0.046 1 1
Leishmania major calcium motive p-type ATPase, putative 0.009 0.0997 1
Echinococcus multilocularis calcium transporting ATPase type 2C member 0.009 0.0997 0.022
Schistosoma mansoni plasma membrane calcium-transporting atpase 0.009 0.0997 0.022
Trypanosoma cruzi plasma membrane Ca2+ ATPase 0.0081 0.0795 0.7455
Trypanosoma cruzi calcium motive p-type ATPase, putative 0.009 0.0997 1
Echinococcus multilocularis nervana 2 0.046 1 1
Brugia malayi Membrane calcium atpase protein 3 0.009 0.0997 0.2018
Trypanosoma cruzi plasma membrane Ca2+ ATPase 0.0081 0.0795 0.7455
Brugia malayi Na,K-ATPase alpha subunit 0.0236 0.4562 1
Mycobacterium tuberculosis Possible metal cation transporting P-type ATPase CtpH 0.0049 0 0.5
Schistosoma mansoni na+/k+ atpase alpha subunit 0.0236 0.4562 0.4093
Toxoplasma gondii sarco/endoplasmic reticulum Ca2+-ATPase 0.009 0.0997 1
Trypanosoma brucei vacuolar-type Ca2+-ATPase 1 0.0081 0.0795 0.7455
Schistosoma mansoni sodium/potassium-dependent atpase beta subunit 0.046 1 1
Loa Loa (eye worm) hypothetical protein 0.0183 0.3278 0.3139
Echinococcus granulosus nervana 2 0.046 1 1
Loa Loa (eye worm) sodium/potassium-transporting ATPase subunit alpha 0.0204 0.3767 0.3639
Echinococcus multilocularis nervana 2 0.046 1 1
Trypanosoma brucei calcium-translocating P-type ATPase 0.009 0.0997 1
Entamoeba histolytica Plasma membrane calcium-transporting ATPase, putative 0.0081 0.0795 0.7755
Echinococcus granulosus sodium:potassium transporting ATPase subunit 0.046 1 1
Entamoeba histolytica Plasma membrane calcium-transporting ATPase, putative 0.0081 0.0795 0.7755
Leishmania major P-type ATPase, putative 0.009 0.0997 1
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.046 1 1
Loa Loa (eye worm) hypothetical protein 0.046 1 1
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.046 1 1
Schistosoma mansoni sodium/potassium-dependent atpase beta subunit 0.046 1 1
Schistosoma mansoni sodium/potassium-dependent atpase beta subunit 0.046 1 1
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.046 1 1
Onchocerca volvulus 0.046 1 1
Trypanosoma cruzi calcium motive p-type ATPase, putative 0.009 0.0997 1
Loa Loa (eye worm) hypothetical protein 0.0158 0.2664 0.2512
Echinococcus multilocularis Ca2+ transporting ATPase plasma membrane 0.009 0.0997 0.022
Echinococcus granulosus Na:K ATPase alpha subunit 0.0236 0.4562 0.4093
Schistosoma mansoni sodium / potassium ATPase beta chain 0.046 1 1
Loa Loa (eye worm) hypothetical protein 0.046 1 1
Schistosoma mansoni Na+/K+ transporting ATPase subunit alpha 0.0236 0.4562 0.4093
Echinococcus granulosus nervana 2 0.046 1 1
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.046 1 1
Echinococcus multilocularis plasma membrane calcium transporting ATPase 0.009 0.0997 0.022
Toxoplasma gondii P-type ATPase4, putative 0.009 0.0997 1
Plasmodium falciparum non-SERCA-type Ca2+ -transporting P-ATPase 0.009 0.0997 0.5
Trypanosoma brucei calcium motive p-type ATPase, putative 0.009 0.0997 1
Onchocerca volvulus 0.046 1 1
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.046 1 1
Echinococcus multilocularis sodium:potassium transporting ATPase subunit 0.046 1 1
Mycobacterium ulcerans metal cation transporter p-type ATPase a 0.0228 0.436 1
Mycobacterium leprae PROBABLE CATION-TRANSPORTER ATPASE I CTPI 0.0195 0.3565 0.5
Brugia malayi Sodium/potassium-transporting ATPase alpha chain, putative 0.0204 0.3767 0.822
Toxoplasma gondii plasma membrane-type Ca(2+)-ATPase A1 PMCAA1 0.009 0.0997 1
Echinococcus granulosus calcium transporting atpase 0.009 0.0997 0.022
Schistosoma mansoni transmemberane protein 0.046 1 1
Echinococcus multilocularis Na+:K+ ATPase alpha subunit 0.0236 0.4562 0.4093
Echinococcus granulosus Ca2 transporting ATPase plasma membrane 0.009 0.0997 0.022
Entamoeba histolytica calcium-transporting P-type ATPase, putative 0.009 0.0997 1
Leishmania major calcium-transporting ATPase, putative 0.009 0.0997 1
Brugia malayi Calcium-transporting ATPase sarcoplasmic/endoplasmic reticulum type 0.009 0.0997 0.2018
Echinococcus multilocularis Tetracycline resistance leader peptide, TetL 0.009 0.0997 0.022
Brugia malayi Probable calcium-transporting ATPase KIAA0703 0.0057 0.0202 0.0238
Loa Loa (eye worm) hypothetical protein 0.0081 0.0795 0.0605
Schistosoma mansoni calcium-transporting atpase 2 (atpase 2) 0.009 0.0997 0.022
Giardia lamblia Potassium-transporting ATPase alpha chain 1 0.0236 0.4562 1
Echinococcus multilocularis calcium transporting atpase 0.009 0.0997 0.022
Loa Loa (eye worm) Na,K-ATPase alpha subunit 0.0236 0.4562 0.445
Echinococcus granulosus plasma membrane calcium transporting ATPase 2 0.009 0.0997 0.022
Echinococcus granulosus nervana 2 0.046 1 1
Entamoeba histolytica Plasma membrane calcium-transporting ATPase, putative 0.0081 0.0795 0.7755
Loa Loa (eye worm) hypothetical protein 0.0236 0.4562 0.445
Echinococcus multilocularis nervana 2 0.046 1 1
Trypanosoma cruzi Calcium ATPase SERCA-like 0.0081 0.0795 0.7455
Trypanosoma brucei vacuolar-type Ca2+-ATPase 2 0.0081 0.0795 0.7455
Echinococcus granulosus plasma membrane calcium transporting ATPase 0.009 0.0997 0.022
Plasmodium vivax P-type ATPase4, putative 0.009 0.0997 0.5
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.009 0.0997 1
Schistosoma mansoni calcium-transporting atpase sarcoplasmic/endoplasmic reticulum type (calcium pump) 0.009 0.0997 0.022
Echinococcus granulosus nervana 2 0.046 1 1
Loa Loa (eye worm) hypothetical protein 0.0146 0.2376 0.2219
Plasmodium vivax calcium-transporting ATPase, putative 0.009 0.0997 0.5
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.009 0.0997 1
Schistosoma mansoni calcium-transporting atpase sarcoplasmic/endoplasmic reticulum type (calcium pump) 0.009 0.0997 0.022
Trypanosoma brucei vacuolar-type Ca2+-ATPase, putative 0.0081 0.0795 0.7455

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = -6.93 Displacement of binding of [125I]-CCK-8S to Cholecystokinin type B receptor in mouse cerebral cortex homogenates ChEMBL. 11000006
Log Ki (binding) = 6.93 Displacement of binding of [125I]-CCK-8S to Cholecystokinin type B receptor in mouse cerebral cortex homogenates ChEMBL. 11000006
pKB (binding) = 6.86 In vitro binding affinity for pentagastrin by Cholecystokinin type B receptor, assayed by pentagastrin stimulated acid secretion in an isolated perfused rat stomach ChEMBL. 11000006
pKB (binding) = 6.86 In vitro binding affinity for pentagastrin by Cholecystokinin type B receptor, assayed by pentagastrin stimulated acid secretion in an isolated perfused rat stomach ChEMBL. 11000006

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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