Detailed information for compound 377382

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 2471.75 | Formula: C110H151N29O31S3
  • H donors: 30 H acceptors: 31 LogP: -3.41 Rotable bonds: 61
    Rule of 5 violations (Lipinski): 4
  • SMILES: CC[C@@H]([C@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(=O)N)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CSSC[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CC(=O)O)CCCN=C(N)N)Cc1c[nH]c2c1cccc2)Cc1ccc(cc1)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N)CCC(=O)O)C(C)C)Cc1ccccc1)CCC(=O)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCC(=O)NS(=O)(=O)c1ccc2c(c1)cccc2)C)CC(C)C)C
  • InChi: 1S/C110H151N29O31S3/c1-8-57(6)91-107(167)132-77(50-89(150)151)100(160)123-68(25-16-40-118-109(114)115)94(154)130-75(47-63-51-120-67-24-15-14-23-66(63)67)99(159)129-73(45-60-28-31-64(140)32-29-60)98(158)135-79(103(163)124-71(34-36-82(111)141)95(155)128-74(44-59-19-10-9-11-20-59)102(162)136-90(56(4)5)106(166)126-70(35-39-87(146)147)93(153)121-52-84(113)143)53-171-172-54-80(134-97(157)72(43-55(2)3)127-92(152)58(7)122-85(144)37-38-86(145)138-173(169,170)65-33-30-61-21-12-13-22-62(61)46-65)104(164)131-76(49-88(148)149)101(161)133-78(48-83(112)142)108(168)139-42-18-27-81(139)105(165)125-69(96(156)137-91)26-17-41-119-110(116)117/h9-15,19-24,28-33,46,51,55-58,68-81,90-91,120,140H,8,16-18,25-27,34-45,47-50,52-54H2,1-7H3,(H2,111,141)(H2,112,142)(H2,113,143)(H,121,153)(H,122,144)(H,123,160)(H,124,163)(H,125,165)(H,126,166)(H,127,152)(H,128,155)(H,129,159)(H,130,154)(H,131,164)(H,132,167)(H,133,161)(H,134,157)(H,135,158)(H,136,162)(H,137,156)(H,138,145)(H,146,147)(H,148,149)(H,150,151)(H4,114,115,118)(H4,116,117,119)/t57-,58-,68+,69-,70-,71-,72-,73+,74-,75-,76+,77-,78-,79+,80+,81+,90-,91+/m0/s1
  • InChiKey: NBWTVIDZFDKIRD-SUEVPKHKSA-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 coagulation factor VII (serum prothrombin conversion accelerator) 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 glycoprotein Antigen 5 coagulation factor VII (serum prothrombin conversion accelerator) 466 aa 384 aa 23.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Plasmodium falciparum lysophospholipase, putative 0.0206 0.641 1
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0301 1 1
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0206 0.641 0.5
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0301 1 1
Mycobacterium ulcerans hypothetical protein 0.0206 0.641 1
Echinococcus granulosus fatty acid amide hydrolase 1 0.0301 1 1
Plasmodium falciparum esterase, putative 0.0206 0.641 1
Loa Loa (eye worm) hypothetical protein 0.0301 1 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0206 0.641 0.5
Wolbachia endosymbiont of Brugia malayi aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0036 0 0.5
Mycobacterium ulcerans lysophospholipase 0.0206 0.641 1
Plasmodium vivax PST-A protein 0.0206 0.641 1
Trichomonas vaginalis conserved hypothetical protein 0.0206 0.641 0.5
Trypanosoma cruzi monoglyceride lipase, putative 0.0206 0.641 1
Plasmodium falciparum lysophospholipase, putative 0.0206 0.641 1
Chlamydia trachomatis glutamyl-tRNA(Gln) amidotransferase subunit A 0.0036 0 0.5
Mycobacterium tuberculosis Possible lysophospholipase 0.0206 0.641 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0206 0.641 0.5
Schistosoma mansoni fatty-acid amide hydrolase 0.0301 1 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0206 0.641 0.5
Trichomonas vaginalis valacyclovir hydrolase, putative 0.0206 0.641 0.5
Leishmania major monoglyceride lipase, putative 0.0206 0.641 1
Trypanosoma brucei monoglyceride lipase, putative 0.0206 0.641 1
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0206 0.641 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0206 0.641 0.5
Mycobacterium leprae POSSIBLE LYSOPHOSPHOLIPASE 0.0206 0.641 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0206 0.641 0.5
Plasmodium falciparum lysophospholipase, putative 0.0206 0.641 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0206 0.641 0.5
Treponema pallidum aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0036 0 0.5
Echinococcus granulosus fatty acid amide hydrolase 1 0.0301 1 1
Trypanosoma brucei monoglyceride lipase, putative 0.0206 0.641 1
Schistosoma mansoni amidase 0.0301 1 1

Activities

Activity type Activity value Assay description Source Reference
Binding affinity (binding) = 0.97 In vitro binding affinity for human serum albumin. ChEMBL. 12270169
Binding affinity (binding) = 0.98 In vitro binding affinity for rabbit serum albumin. ChEMBL. 12270169
Binding affinity (binding) = 0.97 In vitro binding affinity for human serum albumin. ChEMBL. 12270169
Binding affinity (binding) = 0.98 In vitro binding affinity for rabbit serum albumin. ChEMBL. 12270169
Cl (ADMET) = 1.64 ml min-1 kg-1 Clearance of the compound was measured at the concentration of 2.0 mg/kg in rabbit blood sample ChEMBL. 12699744
Clearance (ADMET) = 1.6 ml min-1 kg-1 Plasma concentration of the compound was determined in male New Zealand white rabbits after i.v. administration at 2.0 mg/kg ChEMBL. 12270169
IC50 (binding) = 1 nM Inhibition of amino terminally biotinylated E-76 peptide binding to immobilized fVIIa ChEMBL. 12270169
IC50 (binding) = 1 nM Inhibition of amino terminally biotinylated E-76 peptide binding to immobilized fVIIa ChEMBL. 12270169
IC50 (binding) = 2.5 nM Inhibitory activity for the compound against coagulation factor VIIa in presence of 1% human serum albumin ChEMBL. 12699744
IC50 (binding) = 2.5 nM Inhibitory activity for the compound against coagulation factor VIIa in presence of 1% human serum albumin ChEMBL. 12699744
IC50 (binding) = 3.6 nM Inhibitory activity for the compound against coagulation factor VIIa in presence of 1% ovalbumin ChEMBL. 12699744
IC50 (binding) = 3.6 nM Inhibitory activity for the compound against coagulation factor VIIa in presence of 1% ovalbumin ChEMBL. 12699744
IC50 (binding) = 24 nM Inhibitory activity for the compound against coagulation factor VIIa in presence of 1% rabbit serum albumin ChEMBL. 12699744
IC50 (binding) = 24 nM Inhibitory activity for the compound against coagulation factor VIIa in presence of 1% rabbit serum albumin ChEMBL. 12699744
k'/k'+1 (binding) = 0.97 Compound was measured for its retention time in human serum albumin;where k`=tt-t0/t0; tt=retention time of compound and t0=retention time of DMSO ChEMBL. 12699744
k'/k'+1 (binding) = 0.98 Compound was measured for its retention time in rabbit serum albumin;where k`=tt-t0/t0; tt=retention time of compound and t0=retention time of DMSO ChEMBL. 12699744
k'/k'+1 (binding) = 0.97 Compound was measured for its retention time in human serum albumin;where k`=tt-t0/t0; tt=retention time of compound and t0=retention time of DMSO ChEMBL. 12699744
k'/k'+1 (binding) = 0.98 Compound was measured for its retention time in rabbit serum albumin;where k`=tt-t0/t0; tt=retention time of compound and t0=retention time of DMSO ChEMBL. 12699744
MRT (ADMET) = 35 min Mean retention time of the compound was determined in male New Zealand white rabbits after i.v. administration at 2.0 mg/kg ChEMBL. 12270169
T1/2 (ADMET) = 30 min Half-life of the compound was measured at the concentration of 2.0 mg/kg in rabbit blood sample ChEMBL. 12699744
T1/2 (ADMET) = 30 min Plasma half-life of the compound was determined in male New Zealand white rabbits after i.v. administration at 2.0 mg/kg ChEMBL. 12270169

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

2 literature references were collected for this gene.

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