Detailed information for compound 152377

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 551.596 | Formula: C30H29N7O4
  • H donors: 1 H acceptors: 7 LogP: 6.77 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCCc1nn(c(c1Cc1ccc(cc1)c1ccccc1c1nn[nH]n1)C(=O)OCC)c1ccccc1[N+](=O)[O-]
  • InChi: 1S/C30H29N7O4/c1-3-5-12-25-24(28(30(38)41-4-2)36(33-25)26-13-8-9-14-27(26)37(39)40)19-20-15-17-21(18-16-20)22-10-6-7-11-23(22)29-31-34-35-32-29/h6-11,13-18H,3-5,12,19H2,1-2H3,(H,31,32,34,35)
  • InChiKey: MNYXMYICRPOHBY-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
Bacteroides fragilis Beta-lactamase type II 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 Angiotensin II type 1a (AT-1a) receptor   359 aa 404 aa 19.1 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Angiotensin II type 1a (AT-1a) receptor   359 aa 329 aa 22.8 %
Onchocerca volvulus Beta-lactamase type II   249 aa 253 aa 20.6 %
Onchocerca volvulus Angiotensin II type 1a (AT-1a) receptor   359 aa 306 aa 25.8 %
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily Angiotensin II type 1a (AT-1a) receptor   359 aa 306 aa 21.9 %
Schistosoma japonicum Rhodopsin, putative Angiotensin II type 1a (AT-1a) receptor   359 aa 355 aa 23.9 %
Echinococcus multilocularis 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 313 aa 25.6 %
Echinococcus granulosus tm gpcr rhodopsin Angiotensin II type 1a (AT-1a) receptor   359 aa 306 aa 21.9 %
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 296 aa 23.0 %
Schistosoma mansoni opsin-like receptor Angiotensin II type 1a (AT-1a) receptor   359 aa 299 aa 25.1 %
Brugia malayi ORL1-like opioid receptor Angiotensin II type 1a (AT-1a) receptor   359 aa 333 aa 21.3 %
Mycobacterium tuberculosis Nicotinic acid phosphoribosyltransferase PncB2 Beta-lactamase type II   249 aa 214 aa 19.6 %
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 303 aa 25.4 %
Schistosoma mansoni adenoreceptor Angiotensin II type 1a (AT-1a) receptor   359 aa 329 aa 23.7 %
Onchocerca volvulus Angiotensin II type 1a (AT-1a) receptor   359 aa 341 aa 23.2 %
Echinococcus multilocularis neuropeptide receptor Angiotensin II type 1a (AT-1a) receptor   359 aa 317 aa 24.6 %
Loa Loa (eye worm) hypothetical protein Angiotensin II type 1a (AT-1a) receptor   359 aa 308 aa 27.3 %
Brugia malayi GnHR receptor homolog Angiotensin II type 1a (AT-1a) receptor   359 aa 364 aa 20.3 %
Echinococcus granulosus neuropeptide receptor Angiotensin II type 1a (AT-1a) receptor   359 aa 317 aa 24.3 %
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor Angiotensin II type 1a (AT-1a) receptor   359 aa 346 aa 18.2 %
Echinococcus multilocularis G-protein coupled receptor, putative Angiotensin II type 1a (AT-1a) receptor   359 aa 307 aa 22.5 %
Schistosoma mansoni peptide (allatostatin)-like receptor Angiotensin II type 1a (AT-1a) receptor   359 aa 314 aa 25.5 %
Echinococcus granulosus growth hormone secretagogue receptor type 1 Angiotensin II type 1a (AT-1a) receptor   359 aa 342 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 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Angiotensin II type 1a (AT-1a) receptor   359 aa 325 aa 20.9 %
Loa Loa (eye worm) hypothetical protein Angiotensin II type 1a (AT-1a) receptor   359 aa 335 aa 23.0 %
Loa Loa (eye worm) neuropeptide F receptor Angiotensin II type 1a (AT-1a) receptor   359 aa 356 aa 22.2 %
Echinococcus granulosus allatostatin A receptor Angiotensin II type 1a (AT-1a) receptor   359 aa 348 aa 26.4 %
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 399 aa 25.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0111 0 0.5
Trypanosoma brucei cytochrome P450, putative 0.0385 1 1
Loa Loa (eye worm) CYP4Cod1 0.0385 1 1
Schistosoma mansoni hypothetical protein 0.0111 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0111 0 0.5
Echinococcus multilocularis 0.0111 0 0.5
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0111 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0111 0 0.5
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0385 1 1
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0111 0 0.5
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0111 0 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0385 1 1
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0111 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0111 0 0.5
Mycobacterium leprae Conserved hypothetical protein 0.0111 0 0.5
Toxoplasma gondii cytochrome p450 superfamily protein 0.0111 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0111 0 0.5
Schistosoma mansoni cytochrome P450 0.0111 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0111 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0111 0 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0385 1 1
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0111 0 0.5
Trypanosoma cruzi cytochrome P450, putative 0.0385 1 1
Mycobacterium leprae putative cytochrome p450 0.0111 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0111 0 0.5
Leishmania major cytochrome p450-like protein 0.0385 1 1
Brugia malayi Cytochrome P450 family protein 0.0385 1 1
Loa Loa (eye worm) hypothetical protein 0.0274 0.5961 0.5961
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0111 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0111 0 0.5
Echinococcus granulosus cytochrome P450 2K1 0.0111 0 0.5
Trypanosoma cruzi cytochrome P450, putative 0.0385 1 1
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0111 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0111 0 0.5
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0111 0 0.5
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0111 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0111 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 9.5 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) = 9.5 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) = 18 uM Inhibition of metallo-beta-lactamase (MBL) from Bacteroides fragilis. ChEMBL. 10509927
IC50 (binding) = 18 uM Inhibition of metallo-beta-lactamase (MBL) from Bacteroides fragilis. 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) > 200 uM Inhibition of metallo-beta-lactamase (MBL) from Pseudomonas aeruginosa mediated by the plasmid-borne IMP-1 enzyme. 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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