Detailed information for compound 917939

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 890.074 | Formula: C51H63N5O9
  • H donors: 6 H acceptors: 8 LogP: 8.66 Rotable bonds: 29
    Rule of 5 violations (Lipinski): 3
  • SMILES: CC(C[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)CC(C)C)Cc1ccccc1)NC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc1ccc(cc1)C(=O)c1ccccc1)C
  • InChi: 1S/C51H63N5O9/c1-32(2)27-39(53-48(61)42(56-50(64)65-51(5,6)7)30-36-23-25-38(26-24-36)44(57)37-21-15-10-16-22-37)45(58)54-41(29-34-17-11-8-12-18-34)47(60)52-40(28-33(3)4)46(59)55-43(49(62)63)31-35-19-13-9-14-20-35/h8-26,32-33,39-43H,27-31H2,1-7H3,(H,52,60)(H,53,61)(H,54,58)(H,55,59)(H,56,64)(H,62,63)/t39-,40-,41+,42+,43+/m1/s1
  • InChiKey: KSOYJUORDCGNMH-FYYRRIAOSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens formyl peptide receptor 1 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium ulcerans cytochrome p450 150 cyp150 0.0254 0.3494 1
Brugia malayi neuropeptide F receptor 0.0028 0 0.5
Brugia malayi hypothetical protein 0.0028 0 0.5
Brugia malayi Tachykinin-like peptides receptor 99D 0.0028 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0254 0.3494 1
Onchocerca volvulus 0.0028 0 0.5
Brugia malayi gonadotropin-releasing hormone receptor 2 0.0028 0 0.5
Mycobacterium ulcerans cytochrome P450 142A3 Cyp142A3 0.0254 0.3494 1
Mycobacterium ulcerans cytochrome P450 191A3 Cyp191A3 0.0254 0.3494 1
Mycobacterium ulcerans cytochrome P450 188A3 Cyp188A3 0.0254 0.3494 1
Brugia malayi Unidentified vitellogenin-linked transcript protein 6, putative 0.0028 0 0.5
Brugia malayi neuropeptide F receptor 0.0028 0 0.5
Onchocerca volvulus 0.0028 0 0.5
Onchocerca volvulus 0.0028 0 0.5
Mycobacterium ulcerans cytochrome P450 187A5 Cyp187A5 0.0254 0.3494 1
Brugia malayi GnHR receptor homolog 0.0028 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0675 1 1
Brugia malayi hypothetical protein 0.0028 0 0.5
Brugia malayi G-protein coupled receptor 0.0028 0 0.5
Onchocerca volvulus 0.0028 0 0.5
Brugia malayi Dopamine receptor protein 1 0.0028 0 0.5
Brugia malayi hypothetical protein 0.0028 0 0.5
Mycobacterium ulcerans cytochrome P450 124A1, Cyp124A1 0.0254 0.3494 1
Onchocerca volvulus 0.0028 0 0.5
Onchocerca volvulus Dopamine\/Ecdysteroid receptor homolog 0.0028 0 0.5
Mycobacterium ulcerans cytochrome P450 143A3 Cyp143A3 0.0254 0.3494 1
Brugia malayi Melatonin receptor type 1A 0.0028 0 0.5
Onchocerca volvulus 0.0028 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0254 0.3494 1
Mycobacterium ulcerans cytochrome P450 108B4 Cyp108B4 0.0254 0.3494 1
Onchocerca volvulus 0.0028 0 0.5
Brugia malayi follicle stimulating hormone receptor 0.0028 0 0.5
Brugia malayi hypothetical protein 0.0028 0 0.5
Mycobacterium ulcerans cytochrome P450 189A7 Cyp189A7 0.0254 0.3494 1
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0254 0.3494 1
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0254 0.3494 1
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0254 0.3494 1
Onchocerca volvulus 0.0028 0 0.5
Brugia malayi RE15519p 0.0028 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0254 0.3494 1
Brugia malayi G protein-coupled receptor 0.0028 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0254 0.3494 1
Echinococcus multilocularis serotonin receptor 0.0675 1 1
Mycobacterium ulcerans cytochrome P450 187A4 Cyp187A4 0.0254 0.3494 1
Brugia malayi sulfakinin receptor protein 0.0028 0 0.5
Echinococcus granulosus macrophage colony stimulating factor 1 receptor 0.059 0.8693 0.8693
Mycobacterium ulcerans cytochrome P450 105Q4 Cyp105Q4 0.0254 0.3494 1
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0254 0.3494 1
Brugia malayi AKH receptor 0.0028 0 0.5
Brugia malayi Serotonin/octopamine receptor family protein 7 0.0028 0 0.5
Mycobacterium ulcerans cytochrome P450 140A5 Cyp140A5 0.0254 0.3494 1
Brugia malayi Serotonin receptor 0.0028 0 0.5
Brugia malayi Dopamine receptor protein 2 0.0028 0 0.5
Brugia malayi hypothetical protein 0.0028 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0254 0.3494 1
Brugia malayi hypothetical protein 0.0028 0 0.5
Onchocerca volvulus 0.0028 0 0.5
Brugia malayi hypothetical protein 0.0028 0 0.5
Mycobacterium leprae putative cytochrome p450 0.0254 0.3494 0.5
Onchocerca volvulus 0.0028 0 0.5
Onchocerca volvulus 0.0028 0 0.5
Onchocerca volvulus Neuropeptide F receptor homolog 0.0028 0 0.5
Onchocerca volvulus 0.0028 0 0.5
Mycobacterium ulcerans cytochrome P450 123A3 Cyp123A3 0.0254 0.3494 1
Brugia malayi ORL1-like opioid receptor 0.0028 0 0.5
Onchocerca volvulus 0.0028 0 0.5
Brugia malayi hypothetical protein 0.0028 0 0.5
Onchocerca volvulus 0.0028 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0254 0.3494 1
Loa Loa (eye worm) hypothetical protein 0.0675 1 1
Brugia malayi Dopamine receptor 0.0028 0 0.5
Brugia malayi Dopamine receptor protein 1, putative (partial) 0.0028 0 0.5
Schistosoma mansoni biogenic amine (5HT) receptor 0.0675 1 1
Mycobacterium ulcerans cytochrome P450 143A4 Cyp143A4 0.0254 0.3494 1
Brugia malayi putative neuropeptide receptor NPR1 0.0028 0 0.5
Brugia malayi putative neuropeptide receptor 0.0028 0 0.5
Onchocerca volvulus 0.0028 0 0.5
Onchocerca volvulus 0.0028 0 0.5
Brugia malayi Serotonin receptor 0.0028 0 0.5
Brugia malayi larval opioid receptor 0.0028 0 0.5
Brugia malayi G protein-coupled receptor F59B2.13 0.0028 0 0.5
Echinococcus multilocularis serotonin receptor 0.0675 1 1
Brugia malayi G-protein coupled receptor 0.0028 0 0.5
Brugia malayi G-protein-linked acetylcholine receptor protein 2, putative 0.0028 0 0.5
Brugia malayi hypothetical protein 0.0028 0 0.5
Mycobacterium ulcerans cytochrome P450 125A7 Cyp125A7 0.0254 0.3494 1
Onchocerca volvulus 0.0028 0 0.5
Brugia malayi hypothetical protein 0.0028 0 0.5
Mycobacterium ulcerans cytochrome P450 126A3 Cyp126A3 0.0254 0.3494 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 420 nM Antagonist activity at formyl peptide receptor in human HL60 cells assessed as inhibition of fMLP-induced calcium mobilization incubated for 5 mins prior to fMLP challenge by Fura-2 method ChEMBL. 25035262
Inhibition (functional) Antagonist activity at formyl peptide receptor in human HL60 cells assessed as inhibition of MMK1-induced calcium mobilization at 1 to 10 uM incubated for 5 mins prior to MMk1 challenge by Fura-2 method ChEMBL. 25035262
Inhibition (functional) Antagonist activity at formyl peptide receptor in human HL60 cells assessed as inhibition of fMLP-induced calcium mobilization incubated for 5 mins prior to fMLP challenge by Fura-2 method ChEMBL. 25035262
Kd (functional) = 16 nM Antagonist activity at formyl peptide receptor in human HL60 cells assessed as inhibition of intracellular calcium mobilization incubated for 5 mins prior to fMLP challenge by Fura-2 method ChEMBL. 25035262

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.