Detailed information for compound 1002410

Basic information

Technical information
  • TDR Targets ID: 1002410
  • Name: (3S,6S,9S,13S,19S,22S)-3,19-bis[(2S)-butan-2- yl]-7,12,12-trimethyl-13-pent-4-ynyl-6-(pheny lmethyl)-9-propan-2-yl-4,14-dioxa-1,7,10,17,2 0-pentazabicyclo[20.3.0]pentacosane-2,5,8,11, 15,18,21-heptone
  • MW: 808.015 | Formula: C44H65N5O9
  • H donors: 3 H acceptors: 7 LogP: 6.45 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: C#CCCC[C@@H]1OC(=O)CNC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](OC(=O)[C@@H](N(C(=O)[C@@H](NC(=O)C1(C)C)C(C)C)C)Cc1ccccc1)[C@H](CC)C)[C@H](CC)C
  • InChi: 1S/C44H65N5O9/c1-11-14-16-23-33-44(8,9)43(56)47-35(27(4)5)40(53)48(10)32(25-30-20-17-15-18-21-30)42(55)58-37(29(7)13-3)41(54)49-24-19-22-31(49)38(51)46-36(28(6)12-2)39(52)45-26-34(50)57-33/h1,15,17-18,20-21,27-29,31-33,35-37H,12-14,16,19,22-26H2,2-10H3,(H,45,52)(H,46,51)(H,47,56)/t28-,29-,31-,32-,33-,35-,36-,37-/m0/s1
  • InChiKey: MGUMDFGKOQUYTD-XXMTWPQQSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (3S,6S,9S,13S,19S,22S)-9-isopropyl-7,12,12-trimethyl-13-pent-4-ynyl-6-(phenylmethyl)-3,19-disec-butyl-4,14-dioxa-1,7,10,17,20-pentazabicyclo[20.3.0]pentacosane-2,5,8,11,15,18,21-heptone
  • (3S,6S,9S,13S,19S,22S)-6-(benzyl)-9-isopropyl-7,12,12-trimethyl-13-pent-4-ynyl-3,19-disec-butyl-4,14-dioxa-1,7,10,17,20-pentazabicyclo[20.3.0]pentacosane-2,5,8,11,15,18,21-heptone

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
Toxoplasma gondii hypothetical protein 0.0047 0.0465 0.4076
Schistosoma mansoni voltage-gated cation channel 0.0152 0.2878 0.9019
Echinococcus granulosus voltage dependent calcium channel 0.0053 0.0612 0.0465
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0076 0.1142 0.1004
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0069 0.0981 1
Trypanosoma brucei DNA polymerase IV, putative 0.004 0.0322 0.3029
Echinococcus multilocularis voltage dependent calcium channel 0.0152 0.2878 0.2767
Loa Loa (eye worm) TAR-binding protein 0.0139 0.2591 0.8946
Schistosoma mansoni tar DNA-binding protein 0.0139 0.2591 0.8069
Trypanosoma brucei unspecified product 0.004 0.0322 0.3029
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0069 0.0981 1
Schistosoma mansoni tar DNA-binding protein 0.0139 0.2591 0.8069
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0076 0.1142 0.5
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.004 0.0322 0.0618
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.0567 0.042
Schistosoma mansoni CREB-binding protein 2 0.0117 0.2073 0.6355
Echinococcus multilocularis geminin 0.0165 0.3174 0.3068
Brugia malayi MH2 domain containing protein 0.0144 0.2699 0.9342
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0076 0.1142 0.1004
Echinococcus granulosus transcription factor Dp 1 0.004 0.0315 0.0164
Schistosoma mansoni hypothetical protein 0.0165 0.3174 1
Trypanosoma cruzi Voltage-dependent calcium channel subunit, putative 0.0053 0.0612 0.4395
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.0567 0.042
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.0322 0.3029
Schistosoma mansoni CREB-binding protein 1 (SmCBP1) 0.0117 0.2073 0.6355
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.004 0.0322 0.0171
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.0322 0.3029
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0139 0.2591 0.8946
Brugia malayi ImpB/MucB/SamB family protein 0.004 0.0322 0.0618
Brugia malayi Calcitonin receptor-like protein seb-1 0.0104 0.1782 0.5976
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.0567 0.042
Loa Loa (eye worm) CBP-B 0.0081 0.1257 0.4049
Echinococcus granulosus CREB binding protein 0.0117 0.2073 0.195
Echinococcus granulosus dna polymerase eta 0.004 0.0322 0.0171
Toxoplasma gondii transporter, cation channel family protein 0.0053 0.0612 0.5356
Echinococcus multilocularis dna polymerase kappa 0.004 0.0322 0.0171
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0051 0.0567 0.1516
Loa Loa (eye worm) hypothetical protein 0.0047 0.0465 0.1144
Loa Loa (eye worm) RNA binding protein 0.0139 0.2591 0.8946
Echinococcus granulosus dna polymerase kappa 0.004 0.0322 0.0171
Echinococcus granulosus CREB binding protein 0.0072 0.1049 0.0909
Trypanosoma brucei Voltage-dependent calcium channel subunit, putative 0.0053 0.0612 0.6093
Echinococcus granulosus peptidase Clp S14 family 0.005 0.0542 0.0394
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.2699 0.9342
Loa Loa (eye worm) hypothetical protein 0.0076 0.1142 0.3627
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.005 0.0542 1
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0076 0.1142 1
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.0322 0.3029
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0076 0.1142 0.5
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel|voltage dependent L type calcium channel subu 0.0152 0.2878 0.2767
Echinococcus granulosus geminin 0.0165 0.3174 0.3068
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0069 0.0981 0.084
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0069 0.0981 1
Loa Loa (eye worm) calcium channel 0.0152 0.2878 1
Brugia malayi RNA binding protein 0.0139 0.2591 0.8946
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0069 0.0981 1
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0069 0.0981 0.084
Schistosoma mansoni tar DNA-binding protein 0.0139 0.2591 0.8069
Loa Loa (eye worm) hypothetical protein 0.0152 0.2878 1
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.004 0.0322 0.0171
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.005 0.0542 0.4744
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.004 0.0322 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0139 0.2591 0.8946
Echinococcus granulosus voltage dependent L type calcium channel subunit|voltage dependent calcium channel 0.0152 0.2878 0.2767
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0076 0.1142 1
Brugia malayi Probable ClpP-like protease 0.0076 0.1142 0.3627
Echinococcus multilocularis CREB binding protein 0.008 0.1233 0.1097
Schistosoma mansoni hypothetical protein 0.0071 0.1028 0.2895
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0104 0.1782 0.5976
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0076 0.1142 1
Echinococcus granulosus voltage dependent calcium channel 0.0152 0.2878 0.2767
Trypanosoma brucei DNA polymerase eta, putative 0.004 0.0322 0.3029
Brugia malayi TAZ zinc finger family protein 0.0117 0.2073 0.7046
Schistosoma mansoni tar DNA-binding protein 0.0139 0.2591 0.8069
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.2699 0.9342
Echinococcus granulosus neuropeptide receptor A26 0.0463 1 1
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0076 0.1142 1
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.0322 0.3029
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.0567 0.1367
Schistosoma mansoni high voltage-activated calcium channel Cav2A 0.0152 0.2878 0.9019
Schistosoma mansoni hypothetical protein 0.0053 0.0623 0.1553
Loa Loa (eye worm) hypothetical protein 0.0047 0.0465 0.1144
Trichomonas vaginalis DNA polymerase eta, putative 0.004 0.0322 0.5
Echinococcus multilocularis voltage dependent calcium channel type d subunit 0.0152 0.2878 0.2767
Echinococcus multilocularis peptidase Clp (S14 family) 0.005 0.0542 0.0394
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.0322 0.3029
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.005 0.0542 1
Echinococcus multilocularis neuropeptide receptor A26 0.0463 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.0322 0.3029
Giardia lamblia DINP protein human, muc B family 0.004 0.0322 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0051 0.0567 0.1516
Trypanosoma brucei DNA polymerase IV, putative 0.004 0.0322 0.3029
Echinococcus multilocularis neuropeptide s receptor 0.0463 1 1
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0076 0.1142 1
Brugia malayi Voltage-gated calcium channel, L-type, alpha subunit. C. elegans egl-19 ortholog 0.0152 0.2878 1
Echinococcus multilocularis voltage dependent L type calcium channel subunit 0.0152 0.2878 0.2767
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.0567 0.042
Brugia malayi TAR-binding protein 0.0139 0.2591 0.8946
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0076 0.1142 1
Loa Loa (eye worm) voltage-dependent calcium channel 0.0053 0.0612 0.1681
Loa Loa (eye worm) hypothetical protein 0.004 0.0322 0.0618
Schistosoma mansoni peptidase Clp (S14 family) 0.0076 0.1142 0.3271
Schistosoma mansoni DNA polymerase eta 0.004 0.0322 0.0558
Echinococcus multilocularis voltage dependent calcium channel type d subunit 0.0152 0.2878 0.2767
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.0322 0.3029
Schistosoma mansoni hypothetical protein 0.0165 0.3174 1
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.0322 0.3029
Schistosoma mansoni high voltage-activated calcium channel Cav1 0.0152 0.2878 0.9019
Loa Loa (eye worm) hypothetical protein 0.0053 0.0612 0.1681
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0076 0.1142 1
Loa Loa (eye worm) hypothetical protein 0.0104 0.1782 0.5976
Echinococcus multilocularis transcription factor Dp 1 0.004 0.0315 0.0164
Schistosoma mansoni terminal deoxycytidyl transferase 0.004 0.0322 0.0558
Schistosoma mansoni tar DNA-binding protein 0.0139 0.2591 0.8069
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0076 0.1142 0.5
Brugia malayi ImpB/MucB/SamB family protein 0.004 0.0322 0.0618
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0069 0.0981 0.2738
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.0567 0.1367
Echinococcus granulosus tar DNA binding protein 0.0139 0.2591 0.2475
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0076 0.1142 1
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0069 0.0981 0.3036
Echinococcus multilocularis voltage dependent L type calcium channel subunit 0.0152 0.2878 0.2767
Echinococcus multilocularis dna polymerase eta 0.004 0.0322 0.0171
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0069 0.0981 0.3036
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.0322 0.3029
Trypanosoma brucei DNA polymerase IV, putative 0.004 0.0322 0.3029
Loa Loa (eye worm) hypothetical protein 0.0055 0.0655 0.184
Echinococcus multilocularis tar DNA binding protein 0.0139 0.2591 0.2475
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.0567 0.1367
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.0322 0.3029
Brugia malayi latrophilin 2 splice variant baaae 0.0071 0.1028 0.321
Loa Loa (eye worm) hypothetical protein 0.0071 0.1028 0.321
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0104 0.1782 0.5976
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.004 0.0322 0.0558
Echinococcus multilocularis voltage dependent calcium channel 0.0152 0.2878 0.2767
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0069 0.0981 1
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel alpha 1 0.0152 0.2878 0.2767

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) Inhibition of plasmin ChEMBL. 11277744
Activity (binding) Inhibition of thrombin ChEMBL. 11277744
Activity (binding) Inhibition of papaya papain ChEMBL. 11277744
IC50 (functional) = 2.25 ug ml-1 Cytotoxicity against human LoVo cells ChEMBL. 11277744
IZ (functional) = 9 mm Antimycobacterial activity against Mycobacterium tuberculosis ATCC 35818 at 25 ug/disk by disk diffusion susceptibility assay ChEMBL. 11277744
IZ (functional) = 10 mm Antimycobacterial activity against Mycobacterium tuberculosis ATCC 25177 at 25 ug/disk by disk diffusion susceptibility assay ChEMBL. 11277744
IZ (functional) = 15 mm Antimycobacterial activity against Mycobacterium tuberculosis ATCC 35818 at 100 ug/disk by disk diffusion susceptibility assay ChEMBL. 11277744
IZ (functional) = 25 mm Antimycobacterial activity against Mycobacterium tuberculosis ATCC 25177 at 100 ug/disk by disk diffusion susceptibility assay ChEMBL. 11277744

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 11277744

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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