Detailed information for compound 152448

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 512.99 | Formula: C28H25ClN6O2
  • H donors: 2 H acceptors: 6 LogP: 6.87 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCCc1nn(c(c1Cc1ccc(cc1)c1ccccc1c1nn[nH]n1)C(=O)O)c1ccc(cc1)Cl
  • InChi: 1S/C28H25ClN6O2/c1-2-3-8-25-24(26(28(36)37)35(32-25)21-15-13-20(29)14-16-21)17-18-9-11-19(12-10-18)22-6-4-5-7-23(22)27-30-33-34-31-27/h4-7,9-16H,2-3,8,17H2,1H3,(H,36,37)(H,30,31,33,34)
  • InChiKey: HULDEVHMBDGXDX-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
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 mansoni opsin-like receptor Angiotensin II type 1a (AT-1a) receptor   359 aa 299 aa 25.1 %
Brugia malayi GnHR receptor homolog Angiotensin II type 1a (AT-1a) receptor   359 aa 364 aa 20.3 %
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor Angiotensin II type 1a (AT-1a) receptor   359 aa 346 aa 18.2 %
Brugia malayi putative neuropeptide receptor NPR1 Angiotensin II type 1a (AT-1a) receptor   359 aa 295 aa 27.1 %
Onchocerca volvulus Angiotensin II type 1a (AT-1a) receptor   359 aa 303 aa 25.4 %
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 335 aa 23.0 %
Echinococcus granulosus pyroglutamylated rfamide peptide receptor Angiotensin II type 1a (AT-1a) receptor   359 aa 404 aa 19.1 %
Echinococcus granulosus allatostatin A receptor Angiotensin II type 1a (AT-1a) receptor   359 aa 348 aa 26.4 %
Onchocerca volvulus Angiotensin II type 1a (AT-1a) receptor   359 aa 341 aa 23.2 %
Echinococcus granulosus tm gpcr rhodopsin Angiotensin II type 1a (AT-1a) receptor   359 aa 306 aa 21.9 %
Onchocerca volvulus Angiotensin II type 1a (AT-1a) receptor   359 aa 399 aa 25.3 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Angiotensin II type 1a (AT-1a) receptor   359 aa 329 aa 22.8 %
Schistosoma japonicum Rhodopsin, putative Angiotensin II type 1a (AT-1a) receptor   359 aa 355 aa 23.9 %
Echinococcus multilocularis pyroglutamylated rfamide peptide receptor Angiotensin II type 1a (AT-1a) receptor   359 aa 404 aa 19.6 %
Onchocerca volvulus Angiotensin II type 1a (AT-1a) receptor   359 aa 306 aa 25.8 %
Loa Loa (eye worm) neuropeptide F receptor Angiotensin II type 1a (AT-1a) receptor   359 aa 356 aa 22.2 %
Onchocerca volvulus E3 ubiquitin-protein ligase rpm-1 homolog Angiotensin II type 1a (AT-1a) receptor   359 aa 328 aa 20.7 %
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily Angiotensin II type 1a (AT-1a) receptor   359 aa 306 aa 21.9 %
Schistosoma mansoni peptide (allatostatin)-like receptor Angiotensin II type 1a (AT-1a) receptor   359 aa 314 aa 25.5 %
Echinococcus multilocularis G-protein coupled receptor, putative Angiotensin II type 1a (AT-1a) receptor   359 aa 307 aa 22.5 %
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 313 aa 25.6 %
Echinococcus granulosus neuropeptide receptor Angiotensin II type 1a (AT-1a) receptor   359 aa 317 aa 24.3 %
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 296 aa 23.0 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Angiotensin II type 1a (AT-1a) receptor   359 aa 325 aa 20.9 %
Echinococcus multilocularis allatostatin A receptor Angiotensin II type 1a (AT-1a) receptor   359 aa 348 aa 26.4 %
Echinococcus granulosus growth hormone secretagogue receptor type 1 Angiotensin II type 1a (AT-1a) receptor   359 aa 342 aa 22.2 %
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
Loa Loa (eye worm) hypothetical protein 0.001 0.1556 0.6848
Loa Loa (eye worm) cytochrome P450 family protein 0.0013 0.2272 1
Loa Loa (eye worm) hypothetical protein 0.001 0.1556 0.6848
Loa Loa (eye worm) hypothetical protein 0.001 0.1556 0.6848
Echinococcus multilocularis FTZ F1 alpha 0.001 0.1556 0.1556
Leishmania major cytochrome p450-like protein 0.0013 0.2272 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.001 0.1556 0.1556
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.001 0.1556 0.6848
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.001 0.1556 0.1556
Brugia malayi steroid hormone receptor 0.001 0.1556 0.1556
Schistosoma mansoni steroid hormone receptor ad4bp 0.001 0.1556 0.1556
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.001 0.1556 0.6848
Echinococcus granulosus nuclear receptor 2DBD gamma 0.001 0.1556 0.1556
Brugia malayi Nuclear hormone receptor family member nhr-3 0.001 0.1556 0.1556
Loa Loa (eye worm) hypothetical protein 0.001 0.1556 0.6848
Entamoeba histolytica hypothetical protein 0.0037 1 0.5
Brugia malayi Nuclear hormone receptor family member nhr-41 0.001 0.1556 0.1556
Schistosoma mansoni coup transcription factor 0.001 0.1556 0.1556
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.001 0.1556 0.6848
Schistosoma mansoni RAR-like nuclear receptor 0.001 0.1556 0.1556
Echinococcus multilocularis ecdysone induced protein 78C 0.001 0.1556 0.1556
Schistosoma mansoni retinoic acid receptor RXR 0.001 0.1556 0.1556
Schistosoma mansoni hypothetical protein 0.0037 1 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.001 0.1556 0.1556
Echinococcus granulosus retinoic acid receptor rxr beta a 0.001 0.1556 0.1556
Brugia malayi Nuclear hormone receptor-like 1 0.001 0.1556 0.1556
Entamoeba histolytica hypothetical protein 0.0037 1 0.5
Schistosoma mansoni thyroid hormone receptor 0.001 0.1556 0.1556
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0037 1 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0037 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.001 0.1556 0.6848
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.001 0.1556 0.1556
Brugia malayi Nuclear hormone receptor family member nhr-49 0.001 0.1556 0.1556
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.001 0.1556 0.6848
Loa Loa (eye worm) hypothetical protein 0.001 0.1556 0.6848
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.001 0.1556 0.1556
Schistosoma mansoni Tr4/Tr2 (homologue) 0.001 0.1556 0.1556
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0013 0.2272 0.5
Brugia malayi Cytochrome P450 family protein 0.0013 0.2272 0.2272
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.001 0.1556 0.1556
Brugia malayi Nuclear hormone receptor family member nhr-25 0.001 0.1556 0.1556
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.001 0.1556 0.1556
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.001 0.1556 0.1556
Loa Loa (eye worm) cytochrome P450 family protein 0.0013 0.2272 1
Loa Loa (eye worm) hypothetical protein 0.001 0.1556 0.6848
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.001 0.1556 0.1556
Onchocerca volvulus 0.001 0.1556 0.5
Brugia malayi Nuclear hormone receptor family member nhr-1 0.001 0.1556 0.1556
Entamoeba histolytica hypothetical protein 0.0037 1 0.5
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.001 0.1556 0.1556
Onchocerca volvulus Bile acid receptor homolog 0.001 0.1556 0.5
Schistosoma mansoni retinoid-x-receptor (RXR) 0.001 0.1556 0.1556
Brugia malayi nuclear hormone receptor 0.001 0.1556 0.1556
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.001 0.1556 0.1556
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.001 0.1556 0.6848
Loa Loa (eye worm) hypothetical protein 0.0009 0.1117 0.4916
Trypanosoma brucei cytochrome P450, putative 0.0013 0.2272 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.001 0.1556 0.6848
Brugia malayi ecdysteroid receptor 0.001 0.1556 0.1556
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.001 0.1556 0.1556
Brugia malayi Nuclear hormone receptor family member nhr-19 0.001 0.1556 0.1556
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.001 0.1556 0.1556
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.001 0.1556 0.1556
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.001 0.1556 0.1556
Echinococcus granulosus ecdysone induced protein 78C 0.001 0.1556 0.1556
Schistosoma mansoni thyroid hormone receptor 0.001 0.1556 0.1556
Loa Loa (eye worm) steroid hormone receptor 0.001 0.1556 0.6848
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.001 0.1556 0.5
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.001 0.1556 0.1556
Echinococcus granulosus FTZ F1 alpha 0.001 0.1556 0.1556
Echinococcus granulosus nuclear receptor 2DBD gamma 0.001 0.1556 0.1556
Trypanosoma cruzi cytochrome P450, putative 0.0013 0.2272 0.5
Entamoeba histolytica hypothetical protein 0.0037 1 0.5
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.001 0.1556 0.1556
Brugia malayi Nuclear hormone receptor family member nhr-25 0.001 0.1556 0.1556
Schistosoma mansoni transcription factor LCR-F1 0.0037 1 1
Onchocerca volvulus Protein ultraspiracle homolog 0.001 0.1556 0.5
Brugia malayi Cytochrome P450 family protein 0.0013 0.2272 0.2272
Trypanosoma cruzi cytochrome P450, putative 0.0013 0.2272 0.5
Loa Loa (eye worm) hypothetical protein 0.001 0.1556 0.6848
Brugia malayi Nuclear hormone receptor family member nhr-31 0.001 0.1556 0.1556
Schistosoma mansoni nuclear hormone receptor 0.001 0.1556 0.1556
Brugia malayi Steroid receptor seven-up type 2 0.001 0.1556 0.1556
Loa Loa (eye worm) CYP4Cod1 0.0013 0.2272 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.001 0.1556 0.1556
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.001 0.1556 0.1556
Brugia malayi Nuclear hormone receptor family member nhr-40 0.001 0.1556 0.1556
Brugia malayi photoreceptor-specific nuclear receptor 0.001 0.1556 0.1556
Loa Loa (eye worm) hypothetical protein 0.001 0.1556 0.6848
Brugia malayi nuclear receptor NHR-88 0.001 0.1556 0.1556

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 1.3 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) = 1.3 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) > 200 uM Inhibition of metallo-beta-lactamase (MBL) from Pseudomonas aeruginosa mediated by the plasmid-borne IMP-1 enzyme. ChEMBL. 10509927
IC50 (binding) > 200 uM Inhibition of metallo-beta-lactamase (MBL) from Pseudomonas aeruginosa mediated by the plasmid-borne IMP-1 enzyme. ChEMBL. 10509927
IC50 (binding) = 230 uM Inhibition of metallo-beta-lactamase (MBL) from Bacteroides fragilis. ChEMBL. 10509927
IC50 (binding) = 230 uM Inhibition of metallo-beta-lactamase (MBL) from Bacteroides fragilis. ChEMBL. 10509927
Ki (binding) = 430 uM In vitro apparent inhibition constant of porcine renal Dehydropeptidase-1. ChEMBL. 10509927
Ki app (binding) = 430 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.

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