Detailed information for compound 68586

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 563.044 | Formula: C30H31ClN4O5
  • H donors: 3 H acceptors: 6 LogP: 5.39 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCCc1nc(c(n1Cc1ccc(cc1)NC(=O)[C@@H](n1cccc1C(=O)O)Cc1ccccc1)CC(=O)O)Cl
  • InChi: 1S/C30H31ClN4O5/c1-2-3-11-26-33-28(31)24(18-27(36)37)35(26)19-21-12-14-22(15-13-21)32-29(38)25(17-20-8-5-4-6-9-20)34-16-7-10-23(34)30(39)40/h4-10,12-16,25H,2-3,11,17-19H2,1H3,(H,32,38)(H,36,37)(H,39,40)/t25-/m0/s1
  • InChiKey: FXJKNRYTYKTBIU-VWLOTQADSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Type-1B angiotensin II 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
Echinococcus multilocularis allatostatin A receptor Type-1B angiotensin II receptor   359 aa 342 aa 26.6 %
Loa Loa (eye worm) hypothetical protein Type-1B angiotensin II receptor   359 aa 308 aa 27.6 %
Echinococcus granulosus neuropeptide receptor Type-1B angiotensin II receptor   359 aa 317 aa 24.6 %
Echinococcus multilocularis neuropeptide receptor Type-1B angiotensin II receptor   359 aa 317 aa 24.9 %
Loa Loa (eye worm) hypothetical protein Type-1B angiotensin II receptor   359 aa 329 aa 24.0 %
Onchocerca volvulus Type-1B angiotensin II receptor   359 aa 355 aa 23.9 %
Onchocerca volvulus Type-1B angiotensin II receptor   359 aa 292 aa 24.7 %
Onchocerca volvulus Type-1B angiotensin II receptor   359 aa 350 aa 24.0 %
Onchocerca volvulus Type-1B angiotensin II receptor   359 aa 309 aa 18.8 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Type-1B angiotensin II receptor   359 aa 307 aa 24.1 %
Onchocerca volvulus Type-1B angiotensin II receptor   359 aa 386 aa 24.4 %
Echinococcus multilocularis G-protein coupled receptor, putative Type-1B angiotensin II receptor   359 aa 307 aa 22.1 %
Schistosoma mansoni opsin-like receptor Type-1B angiotensin II receptor   359 aa 299 aa 25.8 %
Echinococcus granulosus allatostatin A receptor Type-1B angiotensin II receptor   359 aa 342 aa 27.2 %
Echinococcus granulosus tm gpcr rhodopsin Type-1B angiotensin II receptor   359 aa 300 aa 21.0 %
Echinococcus multilocularis pyroglutamylated rfamide peptide receptor Type-1B angiotensin II receptor   359 aa 365 aa 20.0 %
Schistosoma mansoni peptide (allatostatin)-like receptor Type-1B angiotensin II receptor   359 aa 323 aa 25.7 %
Brugia malayi ORL1-like opioid receptor Type-1B angiotensin II receptor   359 aa 314 aa 20.4 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Type-1B angiotensin II receptor   359 aa 325 aa 20.9 %
Onchocerca volvulus E3 ubiquitin-protein ligase rpm-1 homolog Type-1B angiotensin II receptor   359 aa 354 aa 20.6 %
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor Type-1B angiotensin II receptor   359 aa 350 aa 23.1 %
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily Type-1B angiotensin II receptor   359 aa 300 aa 21.0 %
Echinococcus granulosus growth hormone secretagogue receptor type 1 Type-1B angiotensin II receptor   359 aa 343 aa 23.0 %
Brugia malayi putative neuropeptide receptor NPR1 Type-1B angiotensin II receptor   359 aa 295 aa 27.1 %
Onchocerca volvulus Type-1B angiotensin II receptor   359 aa 305 aa 24.9 %
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor Type-1B angiotensin II receptor   359 aa 346 aa 18.2 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Type-1B angiotensin II receptor   359 aa 363 aa 23.4 %
Onchocerca volvulus Type-1B angiotensin II receptor   359 aa 314 aa 25.2 %
Echinococcus granulosus pyroglutamylated rfamide peptide receptor Type-1B angiotensin II receptor   359 aa 366 aa 19.7 %
Brugia malayi GnHR receptor homolog Type-1B angiotensin II receptor   359 aa 357 aa 20.4 %
Echinococcus granulosus thyrotropin releasing hormone receptor Type-1B angiotensin II receptor   359 aa 363 aa 23.7 %
Loa Loa (eye worm) neuropeptide F receptor Type-1B angiotensin II receptor   359 aa 344 aa 23.5 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0395 0.2339 0.6923
Toxoplasma gondii cathepsin CPL 0.0395 0.2339 0.6686
Echinococcus multilocularis cathepsin L cysteine protease 0.0395 0.2339 0.2304
Plasmodium vivax vivapain-2 0.0395 0.2339 1
Trypanosoma brucei Eukaryotic initiation factor 4A-1 0.0239 0.1016 0.0716
Loa Loa (eye worm) cathepsin B 0.0472 0.2995 0.2995
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0395 0.2339 0.2339
Loa Loa (eye worm) hypothetical protein 0.0239 0.1016 0.1016
Onchocerca volvulus 0.0395 0.2339 1
Plasmodium falciparum cysteine proteinase falcipain 3 0.0395 0.2339 1
Leishmania major cathepsin L-like protease 0.0395 0.2339 0.6686
Brugia malayi eukaryotic initiation factor 4A 0.0239 0.1016 0.1016
Mycobacterium tuberculosis Probable cold-shock DeaD-box protein A homolog DeaD (ATP-dependent RNA helicase dead homolog) 0.0239 0.1016 0.5
Brugia malayi Cathepsin L-like precursor 0.0277 0.1333 0.1333
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0395 0.2339 0.6923
Entamoeba histolytica cysteine proteinase, putative 0.0395 0.2339 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0171 0.0439 0.0439
Leishmania major cysteine peptidase A (CPA) 0.0395 0.2339 0.6686
Leishmania major cathepsin L-like protease 0.0395 0.2339 0.6686
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0171 0.0439 0.0439
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0239 0.1016 0.0716
Leishmania major cathepsin L-like protease 0.0395 0.2339 0.6686
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0395 0.2339 0.6923
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0239 0.1016 0.0716
Echinococcus granulosus cathepsin l cysteine peptidase 0.0395 0.2339 0.2304
Loa Loa (eye worm) cysteine protease 0.0395 0.2339 0.2339
Onchocerca volvulus Cathepsin L homolog 0.0395 0.2339 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0395 0.2339 0.6923
Echinococcus multilocularis cysteine protease 0.0395 0.2339 0.2304
Echinococcus granulosus eukaryotic initiation factor 4A 0.0239 0.1016 0.0975
Brugia malayi Cathepsin L-like precursor 0.0395 0.2339 0.2339
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0395 0.2339 0.6923
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0239 0.1016 0.0716
Trypanosoma cruzi cysteine peptidase, putative 0.0395 0.2339 0.1615
Onchocerca volvulus 0.0395 0.2339 1
Plasmodium vivax RNA helicase-1, putative 0.0239 0.1016 0.1035
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0395 0.2339 0.6923
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.1297 1 1
Giardia lamblia Cathepsin B precursor 0.0472 0.2995 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0395 0.2339 0.6923
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0395 0.2339 0.6923
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0395 0.2339 0.6923
Brugia malayi cathepsin L-like precursor 0.0277 0.1333 0.1333
Brugia malayi Probable ATP-dependent helicase DHX35 0.0491 0.3152 0.3152
Trypanosoma cruzi cruzipain precursor, putative 0.0395 0.2339 0.1615
Plasmodium falciparum cysteine proteinase falcipain 2b 0.0395 0.2339 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0395 0.2339 0.6923
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0239 0.1016 0.0167
Leishmania major cathepsin L-like protease 0.0395 0.2339 0.6686
Brugia malayi Trypsin family protein 0.0171 0.0439 0.0439
Onchocerca volvulus 0.0395 0.2339 1
Trypanosoma cruzi cysteine peptidase, putative 0.0395 0.2339 0.1615
Brugia malayi Cathepsin L-like cysteine proteinase 0.0277 0.1333 0.1333
Schistosoma mansoni cathepsin F (C01 family) 0.0395 0.2339 0.2339
Echinococcus granulosus eukaryotic initiation factor 4A III 0.0239 0.1016 0.0975
Entamoeba histolytica cysteine protease, putative 0.0395 0.2339 1
Echinococcus granulosus cathepsin L cysteine protease 0.0221 0.0864 0.0821
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0221 0.0864 0.0864
Loa Loa (eye worm) hypothetical protein 0.0277 0.1333 0.1333
Loa Loa (eye worm) hypothetical protein 0.0491 0.3152 0.3152
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.0239 0.1016 0.1016
Leishmania major cathepsin L-like protease 0.0395 0.2339 0.6686
Brugia malayi Papain family cysteine protease containing protein 0.0395 0.2339 0.2339
Onchocerca volvulus Cathepsin L homolog 0.0395 0.2339 1
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.0239 0.1016 0.1016
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.0395 0.2339 0.2339
Brugia malayi Cathepsin L-like precursor 0.0395 0.2339 0.2339
Treponema pallidum ATP-dependent RNA helicase 0.0239 0.1016 0.5
Loa Loa (eye worm) hypothetical protein 0.0395 0.2339 0.2339
Brugia malayi Cathepsin L-like precursor 0.0395 0.2339 0.2339
Loa Loa (eye worm) DEAH box polypeptide 35 0.0491 0.3152 0.3152
Plasmodium falciparum cysteine proteinase falcipain 2a 0.0395 0.2339 1
Leishmania major cathepsin L-like protease 0.0395 0.2339 0.6686
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0395 0.2339 0.6923
Brugia malayi Cathepsin L-like precursor 0.0277 0.1333 0.1333
Leishmania major cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like 0.0472 0.2995 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0395 0.2339 0.6923
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0395 0.2339 0.6923
Plasmodium vivax vivapain-2 0.0395 0.2339 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0395 0.2339 0.6923
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0125 0.0046 0.0046
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.0472 0.2995 1
Echinococcus granulosus cathepsin b 0.1297 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0395 0.2339 0.6923
Schistosoma mansoni cathepsin F (C01 family) 0.0277 0.1333 0.1333
Echinococcus multilocularis eukaryotic initiation factor 4A III 0.0239 0.1016 0.0975
Echinococcus granulosus cathepsin L 0.0221 0.0864 0.0821
Loa Loa (eye worm) hypothetical protein 0.0277 0.1333 0.1333
Echinococcus multilocularis cathepsin b 0.1297 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0395 0.2339 0.6923
Loa Loa (eye worm) hypothetical protein 0.1297 1 1
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.1297 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0395 0.2339 0.6923
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.1297 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0395 0.2339 0.6923
Echinococcus granulosus cathepsin L cysteine proteinase 0.0395 0.2339 0.2304
Brugia malayi Cathepsin L-like precursor 0.0395 0.2339 0.2339
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0395 0.2339 0.6923
Trypanosoma cruzi cysteine peptidase, putative 0.0395 0.2339 0.1615
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0221 0.0864 0.0864
Loa Loa (eye worm) fibroinase 0.0395 0.2339 0.2339
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0395 0.2339 0.6923
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0395 0.2339 0.6923
Brugia malayi Cathepsin L-like precursor 0.0395 0.2339 0.2339
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.1297 1 1
Loa Loa (eye worm) ctsf protein 0.0395 0.2339 0.2339
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0395 0.2339 0.6923
Toxoplasma gondii cathepsin B 0.0472 0.2995 1
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0125 0.0046 0.0046
Echinococcus granulosus cathepsin b 0.1297 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0395 0.2339 0.6923
Plasmodium falciparum eukaryotic initiation factor 4A 0.0239 0.1016 0.1035
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0395 0.2339 0.2304
Leishmania major cathepsin L-like protease 0.0395 0.2339 0.6686
Onchocerca volvulus Eukaryotic initiation factor 4A homolog 0.0239 0.1016 0.3037
Brugia malayi Papain family cysteine protease containing protein 0.0221 0.0864 0.0864
Brugia malayi Cathepsin L-like precursor 0.0395 0.2339 0.2339
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0472 0.2995 0.2995
Loa Loa (eye worm) hypothetical protein 0.0277 0.1333 0.1333
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0277 0.1333 0.2203
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0395 0.2339 0.6923
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0395 0.2339 0.6923
Onchocerca volvulus 0.0395 0.2339 1
Loa Loa (eye worm) hypothetical protein 0.0171 0.0439 0.0439
Loa Loa (eye worm) hypothetical protein 0.0171 0.0439 0.0439
Onchocerca volvulus 0.0395 0.2339 1
Onchocerca volvulus 0.0395 0.2339 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0395 0.2339 0.6923
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0395 0.2339 0.6923
Entamoeba histolytica cysteine proteinase, putative 0.0277 0.1333 0.3182
Entamoeba histolytica DEAD/DEAH box helicase, putative 0.0239 0.1016 0.1035
Brugia malayi Papain family cysteine protease containing protein 0.0221 0.0864 0.0864
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.1297 1 1
Echinococcus multilocularis eukaryotic initiation factor 4A 0.0239 0.1016 0.0975
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0277 0.1333 0.2203
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0239 0.1016 0.0167
Trypanosoma brucei cysteine peptidase C (CPC) 0.0472 0.2995 1
Echinococcus granulosus cathepsin l1 0.0395 0.2339 0.2304
Giardia lamblia Cathepsin B precursor 0.0472 0.2995 1
Entamoeba histolytica cysteine proteinase, putative 0.0395 0.2339 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0395 0.2339 0.6923
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0221 0.0864 0.0864
Echinococcus multilocularis cathepsin b 0.1297 1 1
Onchocerca volvulus Cathepsin F homolog 0.0395 0.2339 1
Echinococcus multilocularis cathepsin L cysteine protease 0.0395 0.2339 0.2304
Echinococcus granulosus cysteine protease 0.0221 0.0864 0.0821
Giardia lamblia Cathepsin B precursor 0.0472 0.2995 1
Echinococcus multilocularis cysteine protease 0.0395 0.2339 0.2304
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0395 0.2339 0.6923
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0472 0.2995 0.2332
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0395 0.2339 0.6923
Onchocerca volvulus 0.0395 0.2339 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0395 0.2339 0.6923
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0395 0.2339 0.6923
Trypanosoma cruzi cysteine peptidase, putative 0.0395 0.2339 0.1615
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0395 0.2339 0.6923
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0395 0.2339 0.6923
Schistosoma mansoni cathepsin F (C01 family) 0.0395 0.2339 0.2339
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0395 0.2339 0.2304
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0277 0.1333 0.0514
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0395 0.2339 0.6923
Onchocerca volvulus 0.0277 0.1333 0.4705
Echinococcus granulosus cathepsin l1 0.0277 0.1333 0.1293
Echinococcus multilocularis cathepsin L 0.0221 0.0864 0.0821
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0395 0.2339 0.6923
Leishmania major cathepsin L-like protease 0.0395 0.2339 0.6686

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.027 uM Binding affinity against angiotensin II receptor type 1 (AT1) from rat liver. ChEMBL. 8510101
IC50 (binding) = 0.027 uM Binding affinity against angiotensin II receptor type 1 (AT1) from rat liver. ChEMBL. 8510101
IC50 (functional) = 0.52 uM Inhibition of Angiotensin II induced contraction of isolated rabbit aortic rings ChEMBL. 8510101

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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