Detailed information for compound 286651

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 558.691 | Formula: C31H34N4O4S
  • H donors: 1 H acceptors: 4 LogP: 4.69 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCCc1nc2ccc(cc2c(=O)n1Cc1ccc(cc1)c1ccccc1S(=O)(=O)NC(=O)C1CC1)N(C)C
  • InChi: 1S/C31H34N4O4S/c1-4-5-10-29-32-27-18-17-24(34(2)3)19-26(27)31(37)35(29)20-21-11-13-22(14-12-21)25-8-6-7-9-28(25)40(38,39)33-30(36)23-15-16-23/h6-9,11-14,17-19,23H,4-5,10,15-16,20H2,1-3H3,(H,33,36)
  • InChiKey: ILFDLVXHWZQLCI-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 No references
Rattus norvegicus Angiotensin II type 2 (AT-2) receptor Starlite/ChEMBL No 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
Onchocerca volvulus Angiotensin II type 1a (AT-1a) receptor   359 aa 341 aa 23.2 %
Echinococcus granulosus allatostatin A receptor Angiotensin II type 2 (AT-2) receptor   363 aa 340 aa 24.1 %
Onchocerca volvulus Angiotensin II type 2 (AT-2) receptor   363 aa 311 aa 23.8 %
Echinococcus multilocularis pyroglutamylated rfamide peptide receptor Angiotensin II type 2 (AT-2) receptor   363 aa 398 aa 18.1 %
Loa Loa (eye worm) neuropeptide F receptor Angiotensin II type 2 (AT-2) receptor   363 aa 356 aa 23.3 %
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 %
Onchocerca volvulus Angiotensin II type 1a (AT-1a) receptor   359 aa 313 aa 25.6 %
Loa Loa (eye worm) hypothetical protein Angiotensin II type 1a (AT-1a) receptor   359 aa 335 aa 23.0 %
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 399 aa 25.3 %
Onchocerca volvulus Angiotensin II type 2 (AT-2) receptor   363 aa 306 aa 22.5 %
Echinococcus granulosus thyrotropin releasing hormone receptor Angiotensin II type 2 (AT-2) receptor   363 aa 308 aa 22.1 %
Loa Loa (eye worm) hypothetical protein Angiotensin II type 1a (AT-1a) receptor   359 aa 308 aa 27.3 %
Echinococcus granulosus pyroglutamylated rfamide peptide receptor Angiotensin II type 2 (AT-2) receptor   363 aa 398 aa 18.3 %
Echinococcus multilocularis G-protein coupled receptor, putative Angiotensin II type 1a (AT-1a) receptor   359 aa 307 aa 22.5 %
Echinococcus multilocularis neuropeptide receptor Angiotensin II type 2 (AT-2) receptor   363 aa 308 aa 21.4 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Angiotensin II type 2 (AT-2) receptor   363 aa 310 aa 23.5 %
Brugia malayi GnHR receptor homolog Angiotensin II type 1a (AT-1a) receptor   359 aa 364 aa 20.3 %
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily Angiotensin II type 1a (AT-1a) receptor   359 aa 306 aa 21.9 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Angiotensin II type 2 (AT-2) receptor   363 aa 308 aa 21.8 %
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 296 aa 23.0 %
Onchocerca volvulus Angiotensin II type 2 (AT-2) receptor   363 aa 305 aa 21.6 %
Echinococcus granulosus growth hormone secretagogue receptor type 1 Angiotensin II type 1a (AT-1a) receptor   359 aa 342 aa 22.2 %
Echinococcus granulosus neuropeptide receptor Angiotensin II type 2 (AT-2) receptor   363 aa 306 aa 22.2 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Angiotensin II type 1a (AT-1a) receptor   359 aa 325 aa 20.9 %
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor Angiotensin II type 1a (AT-1a) receptor   359 aa 346 aa 18.2 %
Onchocerca volvulus E3 ubiquitin-protein ligase rpm-1 homolog Angiotensin II type 1a (AT-1a) receptor   359 aa 328 aa 20.7 %
Schistosoma japonicum Rhodopsin, putative Angiotensin II type 2 (AT-2) receptor   363 aa 341 aa 22.0 %
Schistosoma mansoni peptide (allatostatin)-like receptor Angiotensin II type 2 (AT-2) receptor   363 aa 364 aa 20.9 %
Schistosoma mansoni adenoreceptor Angiotensin II type 2 (AT-2) receptor   363 aa 328 aa 22.0 %
Echinococcus multilocularis allatostatin A receptor Angiotensin II type 2 (AT-2) receptor   363 aa 342 aa 24.6 %
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor Angiotensin II type 1a (AT-1a) receptor   359 aa 364 aa 23.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Onchocerca volvulus 0.0438 0.3163 0.5
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0941 0.9001 0.5
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0941 0.9001 0.5
Echinococcus multilocularis thymidylate synthase 0.0438 0.3163 0.3163
Echinococcus granulosus thymidylate synthase 0.0438 0.3163 0.3163
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0941 0.9001 1
Echinococcus granulosus dihydrofolate reductase 0.1027 1 1
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0941 0.9001 0.5
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.1027 1 1
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.1027 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0208 0.0498 0.5
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0941 0.9001 0.5
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0941 0.9001 0.5
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.1027 1 1
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0438 0.3163 0.2805
Loa Loa (eye worm) dihydrofolate reductase 0.1027 1 1
Chlamydia trachomatis dihydrofolate reductase 0.1027 1 0.5
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0438 0.3163 0.3163
Brugia malayi Dihydrofolate reductase 0.1027 1 1
Brugia malayi thymidylate synthase 0.0438 0.3163 0.2805
Schistosoma mansoni dihydrofolate reductase 0.1027 1 1
Echinococcus multilocularis dihydrofolate reductase 0.1027 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 5.6 nM In vitro displacement of 125I-[Sar1, Ile8] from AT1 receptors in rabbit aorta membrane ChEMBL. No reference
IC50 (binding) = 5.6 nM In vitro displacement of 125I-[Sar1, Ile8] from AT1 receptors in rabbit aorta membrane ChEMBL. No reference
IC50 (binding) = 1500 nM In vitro displacement of 125I-[Sar1, Ile8] from AT2 receptors in rat midbrain ChEMBL. No reference
IC50 (binding) = 1500 nM In vitro displacement of 125I-[Sar1, Ile8] from AT2 receptors in rat midbrain ChEMBL. No reference

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

No literature references available for this target.

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