Detailed information for compound 378554

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1247.98 | Formula: C62H75ClN12O8S3
  • H donors: 11 H acceptors: 9 LogP: 5.45 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)CC(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-ATPWUTBBSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

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