Detailed information for compound 1762606

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 637.372 | Formula: C24H46BBrN6O8
  • H donors: 9 H acceptors: 8 LogP: -1.46 Rotable bonds: 27
    Rule of 5 violations (Lipinski): 3
  • SMILES: CCCC[C@@H](C(=O)N[C@@H](B(O)O)CCCBr)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCCCN)CO)CCC(=O)N
  • InChi: 1S/C24H46BBrN6O8/c1-2-3-8-16(23(37)32-19(25(39)40)9-7-13-26)30-22(36)17(11-12-20(28)34)31-24(38)18(15-33)29-21(35)10-5-4-6-14-27/h16-19,33,39-40H,2-15,27H2,1H3,(H2,28,34)(H,29,35)(H,30,36)(H,31,38)(H,32,37)/t16-,17-,18-,19+/m0/s1
  • InChiKey: MWYFQJKESFSJDY-CADBVGFASA-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
Homo sapiens kallikrein-related peptidase 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
Brugia malayi Trypsin family protein kallikrein-related peptidase 3 238 aa 196 aa 28.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus transmembrane protease serine 3 0.0007 0.0035 0.0004
Schistosoma mansoni cercarial elastase (S01 family) 0.0007 0.0035 0.0035
Echinococcus multilocularis subfamily S1A unassigned peptidase (S01 family) 0.0007 0.0035 0.0004
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.0576 0.0576
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0025 0.5
Loa Loa (eye worm) latrophilin receptor protein 2 0.0016 0.0128 0.0093
Loa Loa (eye worm) hypothetical protein 0.0437 0.4517 0.4497
Loa Loa (eye worm) hypothetical protein 0.0052 0.0495 0.0462
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0007 0.0035 0.0035
Trichomonas vaginalis helicase, putative 0.0006 0.0025 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.0576 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0016 0.0128 0.0097
Brugia malayi hypothetical protein 0.0121 0.1219 0.1188
Schistosoma mansoni hypothetical protein 0.0016 0.0128 0.0128
Echinococcus granulosus cpg binding protein 0.003 0.027 0.024
Schistosoma mansoni cercarial elastase (S01 family) 0.0007 0.0035 0.0035
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0025 0.5
Echinococcus granulosus enteropeptidase 0.0007 0.0035 0.0004
Loa Loa (eye worm) histone methyltransferase 0.0009 0.0049 0.0014
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0025 0.5
Schistosoma mansoni cpg binding protein 0.003 0.027 0.027
Onchocerca volvulus Huntingtin homolog 0.0121 0.1219 0.2641
Onchocerca volvulus 0.0028 0.0253 0.0487
Echinococcus multilocularis glycoprotein Antigen 5 0.0007 0.0035 0.0004
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0007 0.0031 0.0031
Brugia malayi CXXC zinc finger family protein 0.0028 0.0253 0.0219
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0007 0.0035 0.0035
Echinococcus granulosus serine:threonine protein kinase TAO1 0.0963 1 1
Brugia malayi Serine/threonine-protein kinase SULU 0.0963 1 1
Onchocerca volvulus 0.0437 0.4517 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0007 0.0035 0.0035
Loa Loa (eye worm) STE/STE20/TAO protein kinase 0.0963 1 1
Schistosoma mansoni hypothetical protein 0.0404 0.4168 0.4168
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0006 0.0025 0.5
Loa Loa (eye worm) hypothetical protein 0.0121 0.1219 0.1188
Schistosoma mansoni hypothetical protein 0.0007 0.0035 0.0035
Brugia malayi Calcitonin receptor-like protein seb-1 0.0052 0.0495 0.0462
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0059 0.0576 0.0546
Echinococcus granulosus subfamily S1A unassigned peptidase S01 family 0.0007 0.0035 0.0004
Echinococcus multilocularis cpg binding protein 0.003 0.027 0.024
Schistosoma mansoni hypothetical protein 0.0016 0.0128 0.0128
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0006 0.0025 0.5
Schistosoma mansoni hypothetical protein 0.0016 0.0128 0.0128
Echinococcus multilocularis Protein lozenge 0.0055 0.053 0.05
Schistosoma mansoni mixed-lineage leukemia protein mll 0.006 0.0585 0.0585
Schistosoma mansoni hypothetical protein 0.0167 0.1702 0.1702
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0025 0.5
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0059 0.0576 0.0546
Brugia malayi hypothetical protein 0.0437 0.4517 0.4497
Schistosoma mansoni serine/threonine protein kinase 0.0963 1 1
Brugia malayi Latrophilin receptor protein 2 0.0016 0.0128 0.0093
Echinococcus multilocularis serine:threonine protein kinase TAO1 0.0963 1 1
Schistosoma mansoni hypothetical protein 0.0007 0.0035 0.0035
Schistosoma mansoni cercarial elastase (S01 family) 0.0007 0.0035 0.0035
Loa Loa (eye worm) hypothetical protein 0.0437 0.4517 0.4497
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0025 0.5
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0049 0.0018
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0059 0.0576 0.5
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0007 0.0035 0.0035
Schistosoma mansoni lozenge 0.0055 0.053 0.053
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0016 0.0128 0.0097
Echinococcus granulosus geminin 0.0167 0.1702 0.1676
Schistosoma mansoni cercarial elastase (S01 family) 0.0007 0.0035 0.0035
Loa Loa (eye worm) runx1 0.0055 0.053 0.0496
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0052 0.0495 0.0462
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0025 0.5
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0049 0.0018
Echinococcus multilocularis Peptidase S1 S6, chymotrypsin Hap 0.0007 0.0035 0.0004
Echinococcus multilocularis Mastin 0.0007 0.0035 0.0004
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0025 0.5
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0016 0.0128 0.0097
Echinococcus granulosus Mastin 0.0007 0.0035 0.0004
Schistosoma mansoni hypothetical protein 0.0035 0.0325 0.0325
Loa Loa (eye worm) CXXC zinc finger family protein 0.0028 0.0253 0.0219
Echinococcus granulosus GPCR family 2 0.0016 0.0128 0.0097
Loa Loa (eye worm) hypothetical protein 0.0035 0.0325 0.0291
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0025 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0025 0.5
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0016 0.0128 0.0097
Onchocerca volvulus Huntingtin homolog 0.0121 0.1219 0.2641
Loa Loa (eye worm) hypothetical protein 0.0016 0.0128 0.0093
Schistosoma mansoni cercarial elastase (S01 family) 0.0007 0.0035 0.0035
Echinococcus granulosus dnaJ subfamily B 0.0404 0.4168 0.415
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0025 0.5
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0059 0.0576 0.5
Echinococcus granulosus Peptidase S1 S6 chymotrypsin Hap 0.0007 0.0035 0.0004
Echinococcus multilocularis geminin 0.0167 0.1702 0.1676
Toxoplasma gondii aldehyde dehydrogenase 0.0059 0.0576 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0016 0.0128 0.0093
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0007 0.0035 0.0035
Echinococcus granulosus glycoprotein Antigen 5 0.0007 0.0035 0.0004
Schistosoma mansoni cercarial elastase (S01 family) 0.0007 0.0035 0.0035
Schistosoma mansoni cpg binding protein 0.003 0.027 0.027
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0007 0.0035 0.0035
Schistosoma mansoni hypothetical protein 0.0016 0.0128 0.0128
Schistosoma mansoni cercarial elastase (S01 family) 0.0007 0.0035 0.0035
Schistosoma mansoni cercarial elastase (S01 family) 0.0007 0.0035 0.0035
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0025 0.5
Schistosoma mansoni cercarial elastase (S01 family) 0.0007 0.0035 0.0035
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0025 0.5
Schistosoma mansoni cercarial elastase (S01 family) 0.0007 0.0035 0.0035
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0007 0.0035 0.0035
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0025 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.0325 0.0291
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0052 0.0495 0.0462
Schistosoma mansoni hypothetical protein 0.0167 0.1702 0.1702
Echinococcus multilocularis GPCR, family 2 0.0016 0.0128 0.0097
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0025 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.0576 1
Brugia malayi F/Y-rich N-terminus family protein 0.0009 0.0048 0.0013
Schistosoma mansoni cpg binding protein 0.0028 0.0253 0.0253
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.0576 0.0576
Loa Loa (eye worm) hypothetical protein 0.0121 0.1219 0.1188
Echinococcus multilocularis enteropeptidase 0.0007 0.0035 0.0004
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0025 0.5
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0007 0.0035 0.0035
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.0576 1
Echinococcus multilocularis dnaJ subfamily B 0.0404 0.4168 0.415
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0007 0.0035 0.0035
Echinococcus multilocularis transmembrane protease serine 3 0.0007 0.0035 0.0004

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 302.096 nM Inhibition of human seminal fluid PSA using Mu-SRKSQQY-AMC as substrate measured for 30 mins by fluorescence assay ChEMBL. 23692593

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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