Detailed information for compound 150902

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 541.043 | Formula: C30H29ClN6O2
  • H donors: 1 H acceptors: 5 LogP: 7.56 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCCc1nn(c(c1Cc1ccc(cc1)c1ccccc1c1nn[nH]n1)C(=O)OCC)c1ccc(cc1)Cl
  • InChi: 1S/C30H29ClN6O2/c1-3-5-10-27-26(28(30(38)39-4-2)37(34-27)23-17-15-22(31)16-18-23)19-20-11-13-21(14-12-20)24-8-6-7-9-25(24)29-32-35-36-33-29/h6-9,11-18H,3-5,10,19H2,1-2H3,(H,32,33,35,36)
  • InChiKey: KBWXCDNLLSZCIW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Oryctolagus cuniculus Angiotensin II type 1a (AT-1a) 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
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi ORL1-like opioid receptor Angiotensin II type 1a (AT-1a) receptor   359 aa 333 aa 21.3 %
Schistosoma japonicum Rhodopsin, putative Angiotensin II type 1a (AT-1a) receptor   359 aa 355 aa 23.9 %
Echinococcus granulosus pyroglutamylated rfamide peptide receptor Angiotensin II type 1a (AT-1a) receptor   359 aa 404 aa 19.1 %
Echinococcus multilocularis pyroglutamylated rfamide peptide receptor Angiotensin II type 1a (AT-1a) receptor   359 aa 404 aa 19.6 %
Schistosoma mansoni peptide (allatostatin)-like receptor Angiotensin II type 1a (AT-1a) receptor   359 aa 314 aa 25.5 %
Loa Loa (eye worm) neuropeptide F receptor Angiotensin II type 1a (AT-1a) receptor   359 aa 356 aa 22.2 %
Echinococcus multilocularis allatostatin A receptor Angiotensin II type 1a (AT-1a) receptor   359 aa 348 aa 26.4 %
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor Angiotensin II type 1a (AT-1a) receptor   359 aa 346 aa 18.2 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Angiotensin II type 1a (AT-1a) receptor   359 aa 325 aa 20.9 %
Brugia malayi GnHR receptor homolog Angiotensin II type 1a (AT-1a) receptor   359 aa 364 aa 20.3 %
Loa Loa (eye worm) hypothetical protein Angiotensin II type 1a (AT-1a) receptor   359 aa 335 aa 23.0 %
Echinococcus multilocularis G-protein coupled receptor, putative Angiotensin II type 1a (AT-1a) receptor   359 aa 307 aa 22.5 %
Schistosoma mansoni opsin-like receptor Angiotensin II type 1a (AT-1a) receptor   359 aa 299 aa 25.1 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Angiotensin II type 1a (AT-1a) receptor   359 aa 329 aa 22.8 %
Onchocerca volvulus E3 ubiquitin-protein ligase rpm-1 homolog Angiotensin II type 1a (AT-1a) receptor   359 aa 328 aa 20.7 %
Echinococcus granulosus neuropeptide receptor Angiotensin II type 1a (AT-1a) receptor   359 aa 317 aa 24.3 %
Onchocerca volvulus Angiotensin II type 1a (AT-1a) receptor   359 aa 303 aa 25.4 %
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily Angiotensin II type 1a (AT-1a) receptor   359 aa 306 aa 21.9 %
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor Angiotensin II type 1a (AT-1a) receptor   359 aa 364 aa 23.1 %
Onchocerca volvulus Angiotensin II type 1a (AT-1a) receptor   359 aa 296 aa 23.0 %
Onchocerca volvulus Angiotensin II type 1a (AT-1a) receptor   359 aa 341 aa 23.2 %
Onchocerca volvulus Angiotensin II type 1a (AT-1a) receptor   359 aa 399 aa 25.3 %
Onchocerca volvulus Angiotensin II type 1a (AT-1a) receptor   359 aa 306 aa 25.8 %
Echinococcus granulosus growth hormone secretagogue receptor type 1 Angiotensin II type 1a (AT-1a) receptor   359 aa 342 aa 22.2 %
Brugia malayi putative neuropeptide receptor NPR1 Angiotensin II type 1a (AT-1a) receptor   359 aa 295 aa 27.1 %
Echinococcus granulosus tm gpcr rhodopsin Angiotensin II type 1a (AT-1a) receptor   359 aa 306 aa 21.9 %
Echinococcus multilocularis neuropeptide receptor Angiotensin II type 1a (AT-1a) receptor   359 aa 317 aa 24.6 %
Onchocerca volvulus Angiotensin II type 1a (AT-1a) receptor   359 aa 313 aa 25.6 %
Echinococcus granulosus allatostatin A receptor Angiotensin II type 1a (AT-1a) receptor   359 aa 348 aa 26.4 %
Schistosoma mansoni adenoreceptor Angiotensin II type 1a (AT-1a) receptor   359 aa 329 aa 23.7 %
Loa Loa (eye worm) hypothetical protein Angiotensin II type 1a (AT-1a) receptor   359 aa 308 aa 27.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi metabotropic glutamate receptor type 2 0.0163 0.0883 0.3732
Echinococcus multilocularis glutamate receptor 2 0.009 0.001 0.001
Echinococcus granulosus metabotropic glutamate receptor 2 0.0231 0.1714 0.1714
Loa Loa (eye worm) glutamate receptor 0.012 0.0365 0.106
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0113 0.029 0.029
Loa Loa (eye worm) hypothetical protein 0.0351 0.3162 1
Plasmodium vivax kinesin-5 0.0119 0.0357 0.5
Schistosoma mansoni glutamate receptor kainate 0.0137 0.0574 0.0276
Schistosoma mansoni glutamate receptor kainate 0.0137 0.0574 0.0276
Echinococcus granulosus glutamate receptor 2 0.0118 0.0347 0.0347
Entamoeba histolytica kinesin, putative 0.0119 0.0357 0.5
Echinococcus granulosus metabotropic glutamate receptor 5 0.0351 0.3162 0.3162
Echinococcus multilocularis kinesin family 1 0.0916 1 1
Echinococcus granulosus glutamate receptor 2 0.009 0.001 0.001
Loa Loa (eye worm) kinesin-like protein KLP2 0.0119 0.0357 0.1035
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0308 0.2643 0.2796
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0351 0.3162 0.3162
Schistosoma mansoni hypothetical protein 0.0797 0.856 1
Loa Loa (eye worm) glutamate receptor 0.0281 0.2311 0.7282
Giardia lamblia Kinesin-5 0.0119 0.0357 0.5
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.018 0.1093 0.1093
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.018 0.1093 0.1093
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0238 0.1793 0.7723
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.018 0.1093 0.1093
Toxoplasma gondii kinesin motor domain-containing protein 0.0119 0.0357 0.5
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.018 0.1093 0.1093
Brugia malayi Metabotropic glutamate receptor precursor. 0.0281 0.2311 1
Brugia malayi Kinesin motor domain containing protein 0.0119 0.0357 0.1421
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.018 0.1093 0.1093
Echinococcus multilocularis glutamate receptor 2 0.0118 0.0347 0.0347
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0118 0.0347 0.0347
Echinococcus multilocularis metabotropic glutamate receptor 2 0.0231 0.1714 0.1714
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0118 0.0347 0.0347
Schistosoma mansoni kinesin eg-5 0.0119 0.0357 0.0012
Schistosoma mansoni metabotropic glutamate receptor 0.0163 0.0883 0.0653
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.018 0.1093 0.1093
Schistosoma mansoni metabotropic glutamate receptor 0.0231 0.1714 0.1665
Plasmodium falciparum kinesin-5 0.0119 0.0357 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 100 nM Evaluation of Angiotensin II antagonistic activity by displacement of [125I]-Sar Ile-AII at the rabbit aorta Angiotensin II receptor, type 1 ChEMBL. 8246227
IC50 (functional) = 100 nM Evaluation of Angiotensin II antagonistic activity by displacement of [125I]-Sar Ile-AII at the rabbit aorta Angiotensin II receptor, type 1 ChEMBL. 8246227
IC50 (binding) = 70 uM Inhibition of metallo-beta-lactamase (MBL) from Pseudomonas aeruginosa mediated by the plasmid-borne IMP-1 enzyme. ChEMBL. 10509927
IC50 (binding) = 70 uM Inhibition of metallo-beta-lactamase (MBL) from Pseudomonas aeruginosa mediated by the plasmid-borne IMP-1 enzyme. ChEMBL. 10509927
IC50 (binding) = 290 uM Inhibition of metallo-beta-lactamase (MBL) from Bacteroides fragilis. ChEMBL. 10509927
IC50 (binding) = 290 uM Inhibition of metallo-beta-lactamase (MBL) from Bacteroides fragilis. ChEMBL. 10509927
Ki (binding) = 380 uM In vitro apparent inhibition constant of porcine renal Dehydropeptidase-1. ChEMBL. 10509927
Ki app (binding) = 380 uM In vitro apparent inhibition constant of porcine renal Dehydropeptidase-1. ChEMBL. 10509927

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

2 literature references were collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.