Detailed information for compound 1746933

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1247.98 | Formula: C62H75ClN12O8S3
  • H donors: 11 H acceptors: 9 LogP: 5.63 Rotable bonds: 22
    Rule of 5 violations (Lipinski): 3
  • SMILES: NCCCC[C@@H]1NC(=O)[C@H](NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@@H](CSSC[C@H](NC(=O)[C@@H](NC1=O)C[C@@H](C1CCCS1)C)C(=O)N[C@H](C(=O)N)Cc1ccc2c(c1)cccc2)NC(=O)[C@H](Cc1ccc(cc1)Cl)N)Cc1c[nH]c2c1cccc2
  • InChi: 1S/C62H75ClN12O8S3/c1-36(54-16-9-25-84-54)26-49-58(79)75-53(61(82)70-48(55(66)76)29-38-17-20-40-11-2-3-12-41(40)27-38)35-86-85-34-52(74-56(77)45(65)28-37-18-21-43(63)22-19-37)62(83)72-50(30-39-10-8-24-67-32-39)59(80)73-51(31-42-33-68-46-14-5-4-13-44(42)46)60(81)69-47(57(78)71-49)15-6-7-23-64/h2-5,8,10-14,17-22,24,27,32-33,36,45,47-54,68H,6-7,9,15-16,23,25-26,28-31,34-35,64-65H2,1H3,(H2,66,76)(H,69,81)(H,70,82)(H,71,78)(H,72,83)(H,73,80)(H,74,77)(H,75,79)/t36-,45-,47-,48-,49-,50-,51+,52+,53-,54?/m0/s1
  • InChiKey: MRMBHOZOMKXPQM-FYKKICHLSA-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
Rattus norvegicus Somatostatin receptor Starlite/ChEMBL References
Homo sapiens somatostatin receptor 1 Starlite/ChEMBL References
Homo sapiens somatostatin receptor 4 Starlite/ChEMBL References
Homo sapiens somatostatin receptor 5 Starlite/ChEMBL References
Homo sapiens somatostatin receptor 2 Starlite/ChEMBL References
Homo sapiens somatostatin receptor 3 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 allatostatin A receptor Somatostatin receptor   363 aa 301 aa 31.6 %
Onchocerca volvulus Somatostatin receptor   363 aa 325 aa 23.4 %
Echinococcus multilocularis allatostatin A receptor Somatostatin receptor   363 aa 306 aa 31.7 %
Onchocerca volvulus Somatostatin receptor   363 aa 331 aa 25.1 %
Echinococcus granulosus pyroglutamylated rfamide peptide receptor somatostatin receptor 2 369 aa 411 aa 18.7 %
Schistosoma mansoni neuropeptide F-like receptor Somatostatin receptor   363 aa 295 aa 24.1 %
Echinococcus multilocularis g protein coupled receptor Somatostatin receptor   363 aa 387 aa 21.2 %
Brugia malayi GnHR receptor homolog Somatostatin receptor   363 aa 352 aa 21.3 %
Onchocerca volvulus Somatostatin receptor   363 aa 318 aa 25.2 %
Echinococcus granulosus thyrotropin releasing hormone receptor Somatostatin receptor   363 aa 330 aa 27.0 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Somatostatin receptor   363 aa 314 aa 23.9 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Somatostatin receptor   363 aa 292 aa 27.4 %
Echinococcus granulosus pyroglutamylated rfamide peptide receptor somatostatin receptor 1 391 aa 368 aa 21.5 %
Echinococcus granulosus pyroglutamylated rfamide peptide receptor somatostatin receptor 4 388 aa 372 aa 20.7 %
Onchocerca volvulus E3 ubiquitin-protein ligase rpm-1 homolog Somatostatin receptor   363 aa 347 aa 22.5 %
Onchocerca volvulus Somatostatin receptor   363 aa 316 aa 21.5 %
Schistosoma mansoni peptide (allatostatin)-like receptor Somatostatin receptor   363 aa 297 aa 27.9 %
Echinococcus multilocularis neuropeptide receptor Somatostatin receptor   363 aa 344 aa 28.8 %
Loa Loa (eye worm) hypothetical protein Somatostatin receptor   363 aa 291 aa 25.4 %
Onchocerca volvulus Somatostatin receptor   363 aa 313 aa 24.0 %
Schistosoma mansoni adenoreceptor Somatostatin receptor   363 aa 306 aa 26.5 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Somatostatin receptor   363 aa 330 aa 27.3 %
Echinococcus granulosus pyroglutamylated rfamide peptide receptor somatostatin receptor 5 364 aa 392 aa 19.4 %
Loa Loa (eye worm) neuropeptide F receptor Somatostatin receptor   363 aa 300 aa 26.7 %
Onchocerca volvulus Phospholipase d-related homolog Somatostatin receptor   363 aa 295 aa 21.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis subfamily S1A unassigned peptidase (S01 family) 0.0123 0.0154 0.0151
Toxoplasma gondii hypothetical protein 0.025 0.0349 0.0584
Loa Loa (eye worm) PAN domain-containing protein 0.025 0.0349 0.0347
Onchocerca volvulus 0.0123 0.0154 0.0126
Echinococcus granulosus dihydrofolate reductase 0.1844 0.2799 0.2797
Toxoplasma gondii microneme protein MIC17A 0.025 0.0349 0.0584
Brugia malayi dihydrofolate reductase family protein 0.1844 0.2799 0.2797
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.1844 0.2799 0.5
Brugia malayi Trypsin-like protease protein 5 0.0123 0.0154 0.0151
Trichomonas vaginalis cyclin B, putative 0.0042 0.0029 1
Echinococcus granulosus glycoprotein Antigen 5 0.0123 0.0154 0.0151
Brugia malayi PAN domain containing protein 0.025 0.0349 0.0347
Schistosoma mansoni cercarial elastase (S01 family) 0.0123 0.0154 0.0151
Echinococcus multilocularis transmembrane protease serine 3 0.0123 0.0154 0.0151
Toxoplasma gondii PAN domain-containing protein 0.3889 0.5941 1
Brugia malayi PAN domain containing protein 0.025 0.0349 0.0347
Onchocerca volvulus 0.025 0.0349 0.0322
Chlamydia trachomatis dihydrofolate reductase 0.1844 0.2799 0.5
Brugia malayi Dihydrofolate reductase 0.1844 0.2799 0.2797
Schistosoma mansoni cercarial elastase (S01 family) 0.0123 0.0154 0.0151
Loa Loa (eye worm) hypothetical protein 0.0123 0.0154 0.0152
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0123 0.0154 0.0151
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0123 0.0154 0.0151
Leishmania major hypothetical protein, conserved 0.0044 0.0032 0.0282
Brugia malayi PAN domain containing protein 0.025 0.0349 0.0347
Trichomonas vaginalis cyclin B, putative 0.0042 0.0029 1
Onchocerca volvulus 0.0123 0.0154 0.0126
Toxoplasma gondii microneme protein MIC4 0.025 0.0349 0.0584
Schistosoma mansoni hypothetical protein 0.0044 0.0032 0.003
Loa Loa (eye worm) AGC/PKG protein kinase 0.0025 0.0003 0.0001
Echinococcus multilocularis dihydrofolate reductase 0.1844 0.2799 0.2797
Loa Loa (eye worm) hypothetical protein 0.0044 0.0032 0.003
Trichomonas vaginalis cyclins, putative 0.0042 0.0029 1
Toxoplasma gondii microneme protein MIC17B 0.025 0.0349 0.0584
Onchocerca volvulus 0.025 0.0349 0.0322
Loa Loa (eye worm) PAN domain-containing protein 0.025 0.0349 0.0347
Loa Loa (eye worm) PAN domain-containing protein 0.025 0.0349 0.0347
Echinococcus multilocularis cyclin B 0.0042 0.0029 0.0026
Loa Loa (eye worm) hypothetical protein 0.0038 0.0024 0.0021
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0044 0.0032 0.003
Trichomonas vaginalis cyclin B, putative 0.0042 0.0029 1
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.1844 0.2799 1
Toxoplasma gondii hypothetical protein 0.025 0.0349 0.0584
Echinococcus granulosus transmembrane protease serine 3 0.0123 0.0154 0.0151
Trichomonas vaginalis cyclin B, putative 0.0042 0.0029 1
Echinococcus multilocularis proto oncogene serine:threonine protein kinase 0.653 1 1
Brugia malayi Protein kinase domain containing protein 0.0044 0.0032 0.003
Loa Loa (eye worm) hypothetical protein 0.0042 0.0029 0.0027
Schistosoma mansoni cercarial elastase (S01 family) 0.0123 0.0154 0.0151
Trichomonas vaginalis cyclin A, putative 0.0042 0.0029 1
Onchocerca volvulus 0.025 0.0349 0.0322
Toxoplasma gondii subtilisin SUB12 0.025 0.0349 0.0584
Schistosoma mansoni cercarial elastase (S01 family) 0.0123 0.0154 0.0151
Brugia malayi PAN domain containing protein 0.025 0.0349 0.0347
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0705 0.1048 1
Loa Loa (eye worm) hypothetical protein 0.025 0.0349 0.0347
Echinococcus granulosus subfamily S1A unassigned peptidase S01 family 0.0123 0.0154 0.0151
Entamoeba histolytica cyclin, putative 0.0042 0.0029 0.5
Toxoplasma gondii PAN domain-containing protein 0.025 0.0349 0.0584
Toxoplasma gondii PAN domain-containing protein 0.3889 0.5941 1
Brugia malayi PAN domain containing protein 0.025 0.0349 0.0347
Onchocerca volvulus 0.0123 0.0154 0.0126
Loa Loa (eye worm) hypothetical protein 0.0123 0.0154 0.0152
Toxoplasma gondii PAN/Apple domain-containing protein 0.025 0.0349 0.0584
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0044 0.0032 0.003
Schistosoma mansoni cercarial elastase (S01 family) 0.0123 0.0154 0.0151
Toxoplasma gondii 1,3(4)-beta-glucanase 0.025 0.0349 0.0584
Loa Loa (eye worm) hypothetical protein 0.0123 0.0154 0.0152
Brugia malayi Cyclin, N-terminal domain containing protein 0.0042 0.0029 0.0026
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0123 0.0154 0.0151
Brugia malayi Chymotrypsin-like protease CTRL-1 precursor 0.0123 0.0154 0.0151
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0123 0.0154 0.0151
Onchocerca volvulus 0.0123 0.0154 0.0126
Onchocerca volvulus 0.0123 0.0154 0.0126
Trypanosoma cruzi hypothetical protein, conserved 0.0044 0.0032 0.0034
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0705 0.1048 1
Leishmania major cyclin 0.0042 0.0029 0.0249
Loa Loa (eye worm) hypothetical protein 0.025 0.0349 0.0347
Echinococcus multilocularis Peptidase S1 S6, chymotrypsin Hap 0.0123 0.0154 0.0151
Onchocerca volvulus 0.025 0.0349 0.0322
Schistosoma mansoni voltage-gated potassium channel 0.0048 0.0039 0.0036
Trichomonas vaginalis cyclins, putative 0.0042 0.0029 1
Onchocerca volvulus Serine\/threonine protein kinase homolog 0.653 1 1
Echinococcus granulosus tissue type plasminogen activator 0.0044 0.0032 0.003
Loa Loa (eye worm) PAN domain-containing protein 0.025 0.0349 0.0347
Toxoplasma gondii PAN domain-containing protein 0.025 0.0349 0.0584
Echinococcus granulosus Mastin 0.0123 0.0154 0.0151
Loa Loa (eye worm) hypothetical protein 0.0123 0.0154 0.0152
Loa Loa (eye worm) hypothetical protein 0.0123 0.0154 0.0152
Loa Loa (eye worm) hypothetical protein 0.0042 0.0029 0.0027
Brugia malayi Trypsin family protein 0.0123 0.0154 0.0151
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0041 0.0028 0.9639
Echinococcus granulosus Peptidase S1 S6 chymotrypsin Hap 0.0123 0.0154 0.0151
Leishmania major CYC2-like cyclin, putative,cyclin 6, putative 0.0042 0.0029 0.0249
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0705 0.1048 0.1761
Onchocerca volvulus 0.025 0.0349 0.0322
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0044 0.0032 0.003
Brugia malayi Cyclin, N-terminal domain containing protein 0.0042 0.0029 0.0026
Giardia lamblia G2/mitotic-specific cyclin B 0.0042 0.0029 0.5
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.1844 0.2799 0.5
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0044 0.0032 0.003
Brugia malayi PAN domain containing protein 0.025 0.0349 0.0347
Loa Loa (eye worm) CAMK/PIM protein kinase 0.653 1 1
Echinococcus multilocularis tissue type plasminogen activator 0.0044 0.0032 0.003
Toxoplasma gondii kringle domain-containing protein 0.0044 0.0032 0.005
Brugia malayi Serine/threonine-protein kinase Pim-3 0.653 1 1
Onchocerca volvulus 0.0123 0.0154 0.0126
Schistosoma mansoni serine/threonine protein kinase 0.653 1 1
Echinococcus granulosus enteropeptidase 0.0123 0.0154 0.0151
Onchocerca volvulus 0.025 0.0349 0.0322
Brugia malayi Trypsin family protein 0.0123 0.0154 0.0151
Onchocerca volvulus 0.025 0.0349 0.0322
Schistosoma mansoni cercarial elastase (S01 family) 0.0123 0.0154 0.0151
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0123 0.0154 0.0151
Brugia malayi PAN domain containing protein 0.025 0.0349 0.0347
Brugia malayi PAN domain containing protein 0.025 0.0349 0.0347
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0041 0.0028 0.9639
Echinococcus granulosus cyclin B 0.0042 0.0029 0.0026
Loa Loa (eye worm) hypothetical protein 0.025 0.0349 0.0347
Trichomonas vaginalis cyclins, putative 0.0042 0.0029 1
Toxoplasma gondii PAN domain-containing protein 0.025 0.0349 0.0584
Onchocerca volvulus 0.025 0.0349 0.0322
Schistosoma mansoni cercarial elastase (S01 family) 0.0123 0.0154 0.0151
Brugia malayi hypothetical protein 0.0123 0.0154 0.0151
Brugia malayi PAN domain containing protein 0.025 0.0349 0.0347
Loa Loa (eye worm) TK/ROR protein kinase 0.0044 0.0032 0.003
Loa Loa (eye worm) trypsin family protein 0.0123 0.0154 0.0152
Toxoplasma gondii PAN domain-containing protein 0.025 0.0349 0.0584
Loa Loa (eye worm) hypothetical protein 0.0123 0.0154 0.0152
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0705 0.1048 1
Schistosoma mansoni cyclin B 0.0042 0.0029 0.0026
Toxoplasma gondii microneme protein, putative 0.025 0.0349 0.0584
Loa Loa (eye worm) CAMK/PIM protein kinase 0.653 1 1
Schistosoma mansoni dihydrofolate reductase 0.1844 0.2799 0.2797
Schistosoma mansoni voltage-gated potassium channel 0.0048 0.0039 0.0036
Loa Loa (eye worm) hypothetical protein 0.0123 0.0154 0.0152
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.0103 0.0123 0.0121
Brugia malayi PAN domain containing protein 0.025 0.0349 0.0347
Loa Loa (eye worm) PAN domain-containing protein 0.025 0.0349 0.0347
Onchocerca volvulus 0.025 0.0349 0.0322
Onchocerca volvulus 0.025 0.0349 0.0322
Echinococcus granulosus proto oncogene serine:threonine protein kinase 0.653 1 1
Onchocerca volvulus 0.025 0.0349 0.0322
Trichomonas vaginalis cyclins, putative 0.0042 0.0029 1
Schistosoma mansoni hypothetical protein 0.0123 0.0154 0.0151
Brugia malayi Trypsin family protein 0.0123 0.0154 0.0151
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0705 0.1048 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0123 0.0154 0.0151
Trypanosoma brucei mitotic cyclin 6 0.0042 0.0029 0.0274
Schistosoma mansoni cercarial elastase (S01 family) 0.0123 0.0154 0.0151
Loa Loa (eye worm) hypothetical protein 0.025 0.0349 0.0347
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0123 0.0154 0.0151
Onchocerca volvulus 0.0044 0.0032 0.0004
Schistosoma mansoni hypothetical protein 0.0123 0.0154 0.0151
Brugia malayi Trypsin family protein 0.0123 0.0154 0.0151
Loa Loa (eye worm) hypothetical protein 0.025 0.0349 0.0347
Loa Loa (eye worm) hypothetical protein 0.025 0.0349 0.0347
Brugia malayi Kringle domain containing protein 0.0044 0.0032 0.003
Loa Loa (eye worm) dihydrofolate reductase 0.1844 0.2799 0.2797
Toxoplasma gondii microneme protein MIC17C 0.025 0.0349 0.0584
Schistosoma mansoni cercarial elastase (S01 family) 0.0123 0.0154 0.0151
Plasmodium falciparum cysteine repeat modular protein 1 0.0044 0.0032 0.0282
Loa Loa (eye worm) hypothetical protein 0.025 0.0349 0.0347
Schistosoma mansoni cercarial elastase (S01 family) 0.0123 0.0154 0.0151
Echinococcus multilocularis enteropeptidase 0.0123 0.0154 0.0151
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0705 0.1048 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0123 0.0154 0.0151
Echinococcus multilocularis glycoprotein Antigen 5 0.0123 0.0154 0.0151
Schistosoma mansoni cercarial elastase (S01 family) 0.0123 0.0154 0.0151
Echinococcus multilocularis Mastin 0.0123 0.0154 0.0151

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 1.8 nM Antagonism of in vitro SRIF inhibition of GH release in rat in vitro pituitary cell assay ChEMBL. 10354394
Ki (binding) = 12 nM The compound was tested for binding affinity against human Somatostatin receptor type 2 ChEMBL. 10354394
Ki (binding) = 100 nM The compound was tested for binding affinity against human Somatostatin receptor type 3 ChEMBL. 10354394
Ki (binding) = 520 nM The compound was tested for binding affinity against human Somatostatin receptor type 5 ChEMBL. 10354394
Ki (binding) = 895 nM The compound was tested for binding affinity against human Somatostatin receptor type 4 ChEMBL. 10354394
Ki (binding) > 1000 nM The compound was tested for binding affinity against human Somatostatin receptor type 1 ChEMBL. 10354394

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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