Detailed information for compound 1698043

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1362.64 | Formula: C64H99N17O14S
  • H donors: 14 H acceptors: 13 LogP: -1.34 Rotable bonds: 53
    Rule of 5 violations (Lipinski): 4
  • SMILES: NCCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C(=O)OC)CCSC)CC(C)C)Cc1ccccc1)Cc1ccccc1)CCC(=O)N)CCC(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)N
  • InChi: 1S/C64H99N17O14S/c1-38(2)34-46(57(88)77-45(28-33-96-4)63(94)95-3)73-53(84)37-72-54(85)47(35-39-16-7-5-8-17-39)78-58(89)48(36-40-18-9-6-10-19-40)79-56(87)42(24-26-51(67)82)74-55(86)43(25-27-52(68)83)75-59(90)50-23-15-32-81(50)62(93)44(21-11-12-29-65)76-60(91)49-22-14-31-80(49)61(92)41(66)20-13-30-71-64(69)70/h5-10,16-19,38,41-50H,11-15,20-37,65-66H2,1-4H3,(H2,67,82)(H2,68,83)(H,72,85)(H,73,84)(H,74,86)(H,75,90)(H,76,91)(H,77,88)(H,78,89)(H,79,87)(H4,69,70,71)/t41-,42-,43-,44-,45+,46-,47-,48+,49-,50-/m0/s1
  • InChiKey: CWWARWOPSKGELM-XPKMYCGBSA-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
Loa Loa (eye worm) TK/EGFR protein kinase 0.0148 0.0256 0.4826
Echinococcus multilocularis calcium:calmodulin dependent 3',5' cyclic 0.0109 0.0132 0.073
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0137 0.0219 0.1392
Echinococcus multilocularis calcium:calmodulin dependent 3',5' cyclic 0.0233 0.0531 0.3752
Loa Loa (eye worm) matrixin family protein 0.0136 0.0217 0.4095
Plasmodium falciparum telomerase reverse transcriptase 0.0867 0.2571 1
Echinococcus multilocularis epidermal growth factor receptor 0.0148 0.0256 0.1671
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.0867 0.2571 1
Brugia malayi Furin-like cysteine rich region family protein 0.0148 0.0256 0.0355
Brugia malayi Telomerase reverse transcriptase 0.2306 0.7208 1
Echinococcus multilocularis high affinity cgmp specific 3' 5' cyclic 0.0489 0.1356 1
Onchocerca volvulus Matrilysin homolog 0.0125 0.0181 0.0145
Toxoplasma gondii RNA-directed DNA polymerase 0.0867 0.2571 1
Mycobacterium ulcerans hydrolase 0.0068 0 0.5
Giardia lamblia Telomerase catalytic subunit 0.0867 0.2571 0.5
Trypanosoma brucei telomerase reverse transcriptase 0.0867 0.2571 1
Plasmodium vivax telomerase reverse transcriptase, putative 0.0867 0.2571 1
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0204 0.0438 0.3049
Schistosoma mansoni high-affinity cgmp-specific 35-cyclic phosphodiesterase 0.0489 0.1356 1
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0489 0.1356 0.5018
Brugia malayi Hemopexin family protein 0.008 0.0036 0.005
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0137 0.0219 0.1392
Schistosoma mansoni tyrosine kinase 0.008 0.0036 0.002
Schistosoma mansoni hypothetical protein 0.008 0.0036 0.0025
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.0068 0 0.5
Schistosoma mansoni calcium/calmodulin-dependent 35-cyclic nucleotide phosphodiesterase 0.0233 0.0531 0.3765
Mycobacterium leprae PROBABLE HYDROLASE 0.0068 0 0.5
Loa Loa (eye worm) PDE1B protein 0.0233 0.0531 1
Echinococcus granulosus epidermal growth factor receptor 0.0148 0.0256 0.1671
Echinococcus granulosus high affinity cgmp specific 3' 5' cyclic 0.0489 0.1356 1
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0204 0.0438 0.3049
Schistosoma mansoni tyrosine kinase 0.0148 0.0256 0.1688
Echinococcus granulosus calcium:calmodulin dependent 3'5' cyclic 0.0233 0.0531 0.3752
Onchocerca volvulus Matrix metalloproteinase homolog 0.0125 0.0181 0.0145
Leishmania major telomerase reverse transcriptase, putative 0.0867 0.2571 1
Schistosoma mansoni lipoxygenase 0.0095 0.0087 0.0409
Loa Loa (eye worm) matrixin family protein 0.0125 0.0181 0.3413
Brugia malayi Probable 3',5'-cyclic phosphodiesterase T04D3.3, putative 0.0233 0.0531 0.0736
Brugia malayi Matrixin family protein 0.0136 0.0217 0.0302
Echinococcus granulosus calcium:calmodulin dependent 3'5' cyclic 0.0109 0.0132 0.073
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.0082 0.0044 0.0085
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.0867 0.2571 1
Schistosoma mansoni tyrosine kinase 0.008 0.0036 0.002
Schistosoma mansoni lipoxygenase 0.0137 0.0219 0.1409

Activities

Activity type Activity value Assay description Source Reference
Change in amplitude response (functional) = -75 % Antagonistic activity of the compound against Substance P(6-11) receptor in rat spinal cord at concentration of 100 uM. ChEMBL. 2433442
Change in amplitude response (functional) = -55 % Antagonistic activity of the compound against Substance P(6-11) receptor in rat spinal cord at concentration of 50 uM. ChEMBL. 2433442
Change in amplitude response (functional) = -22 % Antagonistic activity of the compound against Substance P(6-11) receptor in rat spinal cord at concentration of 5 uM. ChEMBL. 2433442
Change in amplitude response (functional) = 15 % Antagonistic activity of the compound against Substance P receptor in rat spinal cord at concentration of 5 uM. ChEMBL. 2433442
Change in amplitude response (functional) = 27 % Antagonistic activity of the compound against Substance P receptor in rat spinal cord at concentration of 50 uM. ChEMBL. 2433442
Change in amplitude response (functional) = 59 % Antagonistic activity of the compound against Substance P receptor in rat spinal cord at concentration of 100 uM. ChEMBL. 2433442
SP (functional) < 0.0001 % Evaluated in vitro for percent agonist activity in guinea pig ileum (substance P receptor) ChEMBL. 2433442

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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