Detailed information for compound 405501

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1225.38 | Formula: C49H84N20O15S
  • H donors: 21 H acceptors: 15 LogP: -10.25 Rotable bonds: 51
    Rule of 5 violations (Lipinski): 4
  • SMILES: SC[C@H](C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)O)CCCN=C(N)N)Cc1ccccc1)NC(=O)[C@H](NC(=O)[C@H](NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(CO)N)CC(C)C)CCCN=C(N)N)CCCN=C(N)N)CO)CO
  • InChi: 1S/C49H84N20O15S/c1-25(2)17-31(65-38(75)27(50)21-70)42(79)64-28(11-6-14-57-47(51)52)40(77)63-29(12-7-15-58-48(53)54)41(78)67-33(22-71)43(80)68-34(23-72)44(81)69-35(24-85)45(82)66-32(18-26-9-4-3-5-10-26)39(76)61-19-36(73)60-20-37(74)62-30(46(83)84)13-8-16-59-49(55)56/h3-5,9-10,25,27-35,70-72,85H,6-8,11-24,50H2,1-2H3,(H,60,73)(H,61,76)(H,62,74)(H,63,77)(H,64,79)(H,65,75)(H,66,82)(H,67,78)(H,68,80)(H,69,81)(H,83,84)(H4,51,52,57)(H4,53,54,58)(H4,55,56,59)/t27?,28?,29?,30-,31?,32-,33-,34-,35-/m0/s1
  • InChiKey: SVBYIGOTTULANM-IJDIFBRGSA-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
Echinococcus multilocularis tumor protein p63 0.0333 0.1247 0.2379
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0023 0.0052 0.5
Echinococcus multilocularis geminin 0.0165 0.0597 0.1116
Loa Loa (eye worm) hypothetical protein 0.0017 0.0029 0.0029
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0091 0.0091
Trypanosoma cruzi malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.1022 0.3906 0.5
Brugia malayi Receptor family ligand binding region containing protein 0.0031 0.0082 0.0082
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0052 0.0052
Loa Loa (eye worm) hypothetical protein 0.0017 0.0029 0.0029
Echinococcus granulosus atrial natriuretic peptide receptor 0.0027 0.0066 0.0086
Loa Loa (eye worm) hypothetical protein 0.0049 0.015 0.015
Plasmodium falciparum acyl-CoA synthetase 0.0017 0.0029 0.5
Entamoeba histolytica acyl-CoA synthetase, putative 0.0023 0.0052 0.5
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0023 0.0052 1
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0052 0.0052
Schistosoma mansoni cellular tumor antigen P53 0.0049 0.015 0.0249
Mycobacterium ulcerans adenylylate/guanylate cyclase 0.0024 0.0055 1
Wolbachia endosymbiont of Brugia malayi malonyl-CoA decarboxylase 0.2601 1 0.5
Loa Loa (eye worm) latrophilin receptor protein 2 0.0016 0.0021 0.0021
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0052 0.0052
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0017 0.0029 0.5
Onchocerca volvulus 0.0049 0.015 1
Echinococcus multilocularis atrial natriuretic peptide receptor 0.0027 0.0066 0.0086
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0023 0.0052 1
Leishmania major malonyl-coa decarboxylase-like protein 0.1022 0.3906 1
Mycobacterium ulcerans hypothetical protein 0.0023 0.0052 0.8626
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.0151 0.0151
Loa Loa (eye worm) hypothetical protein 0.0023 0.0052 0.0052
Schistosoma mansoni protein kinase 0.0031 0.0082 0.0118
Loa Loa (eye worm) hypothetical protein 0.0034 0.0091 0.0091
Onchocerca volvulus Atrial natriuretic peptide receptor 3 homolog 0.0031 0.0082 0.5502
Echinococcus multilocularis receptor type guanylyl cyclase 0.0031 0.0082 0.0118
Onchocerca volvulus 0.0023 0.0052 0.3446
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0052 0.8626
Loa Loa (eye worm) hypothetical protein 0.0017 0.0029 0.0029
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0023 0.0052 0.8626
Loa Loa (eye worm) hypothetical protein 0.2601 1 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0016 0.0021 0.0021
Loa Loa (eye worm) hypothetical protein 0.0016 0.0021 0.0021
Loa Loa (eye worm) hypothetical protein 0.0017 0.0029 0.0029
Loa Loa (eye worm) hypothetical protein 0.0049 0.0151 0.0151
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0023 0.0052 0.8626
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0017 0.0029 0.139
Echinococcus granulosus receptor type guanylyl cyclase 0.0031 0.0082 0.0118
Schistosoma mansoni hypothetical protein 0.0165 0.0597 0.1116
Brugia malayi Latrophilin receptor protein 2 0.0016 0.0021 0.0021
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0052 0.8626
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0023 0.0052 0.5
Schistosoma mansoni hypothetical protein 0.0034 0.0091 0.0135
Echinococcus granulosus microtubule associated protein 2 0.1351 0.5175 1
Loa Loa (eye worm) hypothetical protein 0.0017 0.0029 0.0029
Schistosoma mansoni microtubule-associated protein tau 0.1351 0.5175 1
Trypanosoma cruzi malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.1022 0.3906 0.5
Loa Loa (eye worm) hypothetical protein 0.0023 0.0052 0.0052
Plasmodium vivax acyl-CoA synthetase, putative 0.0017 0.0029 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.0151 0.0151
Loa Loa (eye worm) hypothetical protein 0.0023 0.0052 0.0052
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0023 0.0052 0.8626
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0052 0.8626
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0023 0.0052 0.8626
Loa Loa (eye worm) RGC/RGC protein kinase 0.0031 0.0082 0.0082
Echinococcus multilocularis microtubule associated protein 2 0.1351 0.5175 1
Echinococcus granulosus geminin 0.0165 0.0597 0.1116
Entamoeba histolytica acyl-CoA synthetase, putative 0.0023 0.0052 0.5
Trypanosoma brucei malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.1022 0.3906 0.5
Schistosoma mansoni hypothetical protein 0.0165 0.0597 0.1116
Loa Loa (eye worm) RGC/RGC protein kinase 0.0031 0.0082 0.0082
Entamoeba histolytica acyl-coA synthetase, putative 0.0023 0.0052 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.0151 0.0151
Echinococcus granulosus tumor protein p63 0.0333 0.1247 0.2379

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 100 nM Inhibitory activity against non-guanylate cyclase receptor binding site in rabbit lung by using [125I]-ANP-(103-126) ChEMBL. 2564895
IC50 (binding) > 100 nM Inhibitory activity against guanylate cyclase coupled receptor binding site in rabbit lung by using [125I]-ANP-(103-126) ChEMBL. 2564895
Ratio (binding) 0 Ratio of IC50 of guanylate cyclase coupled receptor binding and non-guanylate cyclase coupled binding; b = 'Minimal value' ChEMBL. 2564895
Relative affinity (binding) < 0.003 Relative affinity for non-guanylate cyclase coupled binding site in rabbit lung, by using [125I]-ANP-(103-126) as a standard (giving an arbitrary value of 1.0) ChEMBL. 2564895
Relative affinity (binding) < 0.003 Relative affinity for guanylate cyclase coupled binding site in rabbit lung, by using [125I]-ANP-(103-126) as a standard (giving an arbitrary value of 1.0) ChEMBL. 2564895

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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