Detailed information for compound 376690

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1390.69 | Formula: C66H103N17O14S
  • H donors: 12 H acceptors: 13 LogP: -0.97 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)N(CC(=O)N([C@H](C(=O)N[C@H](C(=O)OC)CCSC)CC(C)C)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/C66H103N17O14S/c1-40(2)36-52(61(92)77-47(30-35-98-6)65(96)97-5)81(4)55(86)39-80(3)63(94)49(38-42-20-11-8-12-21-42)79-58(89)48(37-41-18-9-7-10-19-41)78-57(88)44(26-28-53(69)84)74-56(87)45(27-29-54(70)85)75-59(90)51-25-17-34-83(51)64(95)46(23-13-14-31-67)76-60(91)50-24-16-33-82(50)62(93)43(68)22-15-32-73-66(71)72/h7-12,18-21,40,43-52H,13-17,22-39,67-68H2,1-6H3,(H2,69,84)(H2,70,85)(H,74,87)(H,75,90)(H,76,91)(H,77,92)(H,78,88)(H,79,89)(H4,71,72,73)/t43-,44-,45-,46-,47+,48+,49-,50-,51?,52-/m0/s1
  • InChiKey: SFSMKAMGYNERPY-DQGQAXISSA-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
Brugia malayi Furin-like cysteine rich region family protein 0.0148 0.0256 0.0355
Echinococcus granulosus calcium:calmodulin dependent 3'5' cyclic 0.0233 0.0531 0.3752
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0137 0.0219 0.1392
Leishmania major telomerase reverse transcriptase, putative 0.0867 0.2571 1
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0204 0.0438 0.3049
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0137 0.0219 0.1392
Brugia malayi Probable 3',5'-cyclic phosphodiesterase T04D3.3, putative 0.0233 0.0531 0.0736
Echinococcus granulosus calcium:calmodulin dependent 3'5' cyclic 0.0109 0.0132 0.073
Onchocerca volvulus Matrilysin homolog 0.0125 0.0181 0.0145
Schistosoma mansoni tyrosine kinase 0.0148 0.0256 0.1688
Echinococcus granulosus epidermal growth factor receptor 0.0148 0.0256 0.1671
Brugia malayi Telomerase reverse transcriptase 0.2306 0.7208 1
Trypanosoma brucei telomerase reverse transcriptase 0.0867 0.2571 1
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.0082 0.0044 0.0085
Schistosoma mansoni hypothetical protein 0.008 0.0036 0.0025
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0489 0.1356 0.5018
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.0068 0 0.5
Loa Loa (eye worm) PDE1B protein 0.0233 0.0531 1
Echinococcus multilocularis epidermal growth factor receptor 0.0148 0.0256 0.1671
Schistosoma mansoni calcium/calmodulin-dependent 35-cyclic nucleotide phosphodiesterase 0.0233 0.0531 0.3765
Loa Loa (eye worm) matrixin family protein 0.0136 0.0217 0.4095
Mycobacterium leprae PROBABLE HYDROLASE 0.0068 0 0.5
Plasmodium falciparum telomerase reverse transcriptase 0.0867 0.2571 1
Mycobacterium ulcerans hydrolase 0.0068 0 0.5
Brugia malayi Matrixin family protein 0.0136 0.0217 0.0302
Schistosoma mansoni high-affinity cgmp-specific 35-cyclic phosphodiesterase 0.0489 0.1356 1
Onchocerca volvulus Matrix metalloproteinase homolog 0.0125 0.0181 0.0145
Schistosoma mansoni lipoxygenase 0.0137 0.0219 0.1409
Echinococcus multilocularis calcium:calmodulin dependent 3',5' cyclic 0.0109 0.0132 0.073
Loa Loa (eye worm) TK/EGFR protein kinase 0.0148 0.0256 0.4826
Loa Loa (eye worm) matrixin family protein 0.0125 0.0181 0.3413
Plasmodium vivax telomerase reverse transcriptase, putative 0.0867 0.2571 1
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0204 0.0438 0.3049
Giardia lamblia Telomerase catalytic subunit 0.0867 0.2571 0.5
Schistosoma mansoni tyrosine kinase 0.008 0.0036 0.002
Echinococcus multilocularis high affinity cgmp specific 3' 5' cyclic 0.0489 0.1356 1
Schistosoma mansoni tyrosine kinase 0.008 0.0036 0.002
Echinococcus multilocularis calcium:calmodulin dependent 3',5' cyclic 0.0233 0.0531 0.3752
Toxoplasma gondii RNA-directed DNA polymerase 0.0867 0.2571 1
Brugia malayi Hemopexin family protein 0.008 0.0036 0.005
Schistosoma mansoni lipoxygenase 0.0095 0.0087 0.0409
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.0867 0.2571 1
Echinococcus granulosus high affinity cgmp specific 3' 5' cyclic 0.0489 0.1356 1
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.0867 0.2571 1

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) < 2 dose ratio In vitro inhibition of substance P induced contractions of the guinea pig ileum at 5 uM. ChEMBL. 2433443
Activity (binding) < 2 dose ratio In vitro inhibition of substance P (6-11) hexapeptide induced contractions of the guinea pig ileum at 5 uM. ChEMBL. 2433443
Activity (binding) = 2.2 dose ratio In vitro inhibition of substance P induced contractions of the guinea pig ileum at 10 uM. ChEMBL. 2433443
Activity (binding) = 2.5 dose ratio In vitro inhibition of substance P (6-11) hexapeptide induced contractions of the guinea pig ileum at 10 uM. ChEMBL. 2433443

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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