Detailed information for compound 1617924

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 805.731 | Formula: C36H45Cl2F3N4O7S
  • H donors: 2 H acceptors: 6 LogP: 6.43 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: [O-]C(=O)C(F)(F)F.Cc1cc(C)c2c(n1)c(ccc2)OCc1c(Cl)ccc(c1Cl)S(=O)(=O)NC1(CCOCC1)C(=O)N1CCC(CC1)CC[N+](C)(C)C
  • InChi: 1S/C34H45Cl2N4O5S.C2HF3O2/c1-23-21-24(2)37-32-26(23)7-6-8-29(32)45-22-27-28(35)9-10-30(31(27)36)46(42,43)38-34(14-19-44-20-15-34)33(41)39-16-11-25(12-17-39)13-18-40(3,4)5;3-2(4,5)1(6)7/h6-10,21,25,38H,11-20,22H2,1-5H3;(H,6,7)/q+1;/p-1
  • InChiKey: HKUZMYZMWKQNLP-UHFFFAOYSA-M  


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 bradykinin receptor B2 Starlite/ChEMBL References
Homo sapiens bradykinin receptor B1 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
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus pyroglutamylated rfamide peptide receptor bradykinin receptor B2 391 aa 354 aa 19.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi Zn-finger in Ran binding protein and others, putative 0.0134 0.1167 0.5
Onchocerca volvulus 0.0134 0.1167 0.2512
Echinococcus granulosus tumor protein p63 0.036 0.4395 0.3654
Onchocerca volvulus 0.0134 0.1167 0.2512
Loa Loa (eye worm) hypothetical protein 0.0134 0.1167 0.2512
Echinococcus multilocularis SWI:SNF matrix associated 0.0378 0.4646 0.3939
Schistosoma mansoni zinc finger protein 0.0134 0.1167 0.1167
Trypanosoma cruzi hypothetical protein, conserved 0.0134 0.1167 0.5
Schistosoma mansoni hypothetical protein 0.0378 0.4646 0.4646
Leishmania major hypothetical protein, conserved 0.0134 0.1167 0.5
Trypanosoma cruzi Zn-finger in Ran binding protein and others, putative 0.0134 0.1167 0.5
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.0134 0.1167 0.0171
Schistosoma mansoni hypothetical protein 0.0378 0.4646 0.4646
Trypanosoma cruzi mitochondrial RNA binding complex 1 subunit, putative 0.0134 0.1167 0.5
Brugia malayi brahma associated protein 60 kDa 0.0378 0.4646 1
Schistosoma mansoni hypothetical protein 0.0134 0.1167 0.1167
Echinococcus granulosus SWI:SNF matrix associated 0.0378 0.4646 0.3939
Schistosoma mansoni brg-1 associated factor 0.0378 0.4646 0.4646
Chlamydia trachomatis DNA topoisomerase I 0.0378 0.4646 0.5
Loa Loa (eye worm) brahma associated protein 0.0378 0.4646 1
Toxoplasma gondii SWIB/MDM2 domain-containing protein 0.0378 0.4646 1
Trypanosoma cruzi mitochondrial RNA binding complex 1 subunit, putative 0.0134 0.1167 0.5
Schistosoma mansoni hypothetical protein 0.0378 0.4646 0.4646
Trypanosoma brucei hypothetical protein, conserved 0.0134 0.1167 0.5
Echinococcus multilocularis tumor protein p63 0.036 0.4395 0.3654
Trypanosoma cruzi hypothetical protein, conserved 0.0134 0.1167 0.5
Schistosoma mansoni fusion 0.0134 0.1167 0.1167
Toxoplasma gondii DNA topoisomerase domain-containing protein 0.0378 0.4646 1
Schistosoma mansoni RNA binding protein 0.0134 0.1167 0.1167
Echinococcus multilocularis SWI:SNF matrix associated 0.0378 0.4646 0.3939
Echinococcus granulosus Upstream activation factor subunit UAF30 0.0378 0.4646 0.3939
Leishmania major hypothetical protein, conserved 0.0134 0.1167 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.013 0.1107 0.2382
Brugia malayi YY1-associated factor 2 0.0134 0.1167 0.0171
Trypanosoma cruzi Zn-finger in Ran binding protein and others/FYVE zinc finger, putative 0.0134 0.1167 0.5
Loa Loa (eye worm) SWIB/MDM2 domain-containing protein 0.0378 0.4646 1
Plasmodium vivax hypothetical protein, conserved 0.0378 0.4646 0.5
Brugia malayi brahma associated protein 60 kDa 0.0378 0.4646 1
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.0134 0.1167 0.0171
Trypanosoma brucei hypothetical protein, conserved 0.0134 0.1167 0.5
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.0378 0.4646 1
Trichomonas vaginalis conserved hypothetical protein 0.0378 0.4646 0.5
Trypanosoma cruzi WLM domain containing protein, putative 0.0134 0.1167 0.5
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.0378 0.4646 1
Echinococcus multilocularis SWI:SNF matrix associated 0.0378 0.4646 0.3939
Plasmodium vivax SWIB/MDM2 domain-containing protein, putative 0.0378 0.4646 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0134 0.1167 0.5
Leishmania major hypothetical protein, conserved 0.0134 0.1167 0.5
Brugia malayi SWIB/MDM2 domain containing protein 0.0378 0.4646 1
Schistosoma mansoni TRABID protein (C64 family) 0.0134 0.1167 0.1167
Onchocerca volvulus Ubiquitin thioesterase ZRANB1 homolog 0.0134 0.1167 0.2512
Chlamydia trachomatis SWIB complex protein 0.0378 0.4646 0.5
Onchocerca volvulus 0.0378 0.4646 1
Leishmania major hypothetical protein, conserved 0.0134 0.1167 0.5
Trypanosoma brucei mitochondrial RNA binding complex 1 subunit 0.0134 0.1167 0.5
Onchocerca volvulus 0.0134 0.1167 0.2512
Loa Loa (eye worm) hypothetical protein 0.0134 0.1167 0.2512
Loa Loa (eye worm) transcription factor SMAD2 0.013 0.1107 0.2382
Trypanosoma cruzi WLM domain containing protein, putative 0.0134 0.1167 0.5
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.0134 0.1167 0.0171
Echinococcus multilocularis Upstream activation factor subunit UAF30 0.0378 0.4646 0.3939
Trypanosoma brucei Zn-finger in Ran binding protein and others/FYVE zinc finger, putative 0.0134 0.1167 0.5
Loa Loa (eye worm) hypothetical protein 0.0134 0.1167 0.2512
Leishmania major hypothetical protein, conserved 0.0134 0.1167 0.5
Onchocerca volvulus 0.0134 0.1167 0.2512
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.0134 0.1167 0.0171
Loa Loa (eye worm) hypothetical protein 0.0134 0.1167 0.2512
Loa Loa (eye worm) hypothetical protein 0.0134 0.1167 0.2512

Activities

Activity type Activity value Assay description Source Reference
Kd (functional) = 8.4 Antagonist activity at human bradykinin B2 receptor expressed in dhfr-deficient CHO cells assessed as inhibition of bradykinin-induced inositol monophosphate accumulation preincubated for 15 mins prior bradykinin induction measured after 40 mins by liquid scintillation spectrometry ChEMBL. 22342268
Ki (binding) > 5 Displacement of [3H][desArg9]Lys-Bradykinin from human bradykinin B1 receptor expressed in CHO cells ChEMBL. 22342268
Ki (binding) = 9.1 Displacement of [3H]-Bradykinin from human bradykinin B2 receptor expressed in CHO cells membrane after 60 mins by scintillation counting ChEMBL. 22342268

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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