Detailed information for compound 408122

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 873.479 | Formula: C46H61ClN8O7
  • H donors: 7 H acceptors: 7 LogP: 4.41 Rotable bonds: 29
    Rule of 5 violations (Lipinski): 3
  • SMILES: NCCC[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)Cc1ccccc1)Cc1cccc(c1)Cl)CCC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)C
  • InChi: 1S/C46H61ClN8O7/c1-29(2)21-22-35(42(58)54-39(28-33-17-10-18-34(47)25-33)44(60)53-37(41(49)57)26-31-13-6-4-7-14-31)51-45(61)40-20-12-24-55(40)46(62)36(19-11-23-48)52-43(59)38(50-30(3)56)27-32-15-8-5-9-16-32/h4-10,13-18,25,29,35-40H,11-12,19-24,26-28,48H2,1-3H3,(H2,49,57)(H,50,56)(H,51,61)(H,52,59)(H,53,60)(H,54,58)/t35-,36+,37-,38+,39-,40+/m1/s1
  • InChiKey: BHQCOCRDXJJLSZ-NZAXLHQQSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens complement component 5a 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
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis G-protein coupled receptor, putative complement component 5a receptor 1 350 aa 293 aa 22.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.008 0.133 0.133
Onchocerca volvulus 0.008 0.133 1
Echinococcus multilocularis ATP binding cassette sub family G 0.0029 0.0206 0.0206
Trypanosoma brucei ABC transporter, putative 0.0029 0.0206 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.008 0.133 0.133
Loa Loa (eye worm) carboxylesterase 0.008 0.133 0.133
Loa Loa (eye worm) carboxylesterase 0.008 0.133 0.133
Echinococcus granulosus para nitrobenzyl esterase 0.008 0.133 0.133
Loa Loa (eye worm) hypothetical protein 0.0476 1 1
Loa Loa (eye worm) hypothetical protein 0.008 0.133 0.133
Brugia malayi Carboxylesterase family protein 0.008 0.133 0.133
Echinococcus multilocularis BC026374 protein (S09 family) 0.008 0.133 0.133
Echinococcus granulosus carboxylesterase 5A 0.0476 1 1
Giardia lamblia ABC transporter 0.0029 0.0199 0.5
Toxoplasma gondii ATP-binding cassette G family transporter ABCG84 0.0029 0.0206 0.5
Echinococcus multilocularis carboxylesterase 5A 0.0476 1 1
Loa Loa (eye worm) hypothetical protein 0.0476 1 1
Echinococcus granulosus ATP binding cassette sub family G 0.0029 0.0206 0.0206
Plasmodium vivax ABC transporter G family member 2, putative 0.0029 0.0206 1
Echinococcus granulosus family S9 non peptidase ue S09 family 0.008 0.133 0.133
Loa Loa (eye worm) hypothetical protein 0.008 0.133 0.133
Echinococcus multilocularis ATP binding cassette sub family G 0.0029 0.0206 0.0206
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0379 0.7858 0.7858
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0379 0.7858 0.7858
Brugia malayi Carboxylesterase family protein 0.008 0.133 0.133
Loa Loa (eye worm) hypothetical protein 0.008 0.133 0.133
Echinococcus multilocularis neuroligin 0.008 0.133 0.133
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.008 0.133 0.133
Schistosoma mansoni BC026374 protein (S09 family) 0.008 0.133 0.133
Entamoeba histolytica ABC transporter, putative 0.0029 0.0206 0.5
Brugia malayi Carboxylesterase family protein 0.0476 1 1
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0379 0.7858 0.7858
Trypanosoma cruzi ATP-binding cassette protein, putative 0.0029 0.0206 0.5
Loa Loa (eye worm) carboxylesterase 0.0476 1 1
Onchocerca volvulus 0.008 0.133 1
Echinococcus granulosus acetylcholinesterase 0.0476 1 1
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.008 0.133 0.5
Loa Loa (eye worm) acetylcholinesterase 1 0.0476 1 1
Echinococcus granulosus ATP binding cassette sub family G 0.0029 0.0206 0.0206
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.008 0.133 1
Loa Loa (eye worm) hypothetical protein 0.008 0.133 0.133
Trichomonas vaginalis spcc417.12 protein, putative 0.008 0.133 0.5
Schistosoma mansoni hypothetical protein 0.0024 0.0102 0.0102
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.008 0.133 0.133
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0379 0.7858 0.7858
Schistosoma mansoni protein tyrosine phosphatase non-receptor type nt1 0.0379 0.7858 0.7858
Schistosoma mansoni neuroligin 3 (S09 family) 0.008 0.133 0.133
Leishmania major ATP-binding cassette protein subfamily G, member 6, putative 0.0029 0.0206 0.5
Trypanosoma brucei ATP-binding cassette protein, putative 0.0029 0.0206 0.5
Schistosoma mansoni ABC transporter 0.0025 0.0109 0.0109
Loa Loa (eye worm) hypothetical protein 0.008 0.133 0.133
Mycobacterium tuberculosis Carboxylesterase LipT 0.008 0.133 1
Onchocerca volvulus 0.008 0.133 1
Echinococcus granulosus neuroligin 0.008 0.133 0.133
Loa Loa (eye worm) hypothetical protein 0.008 0.133 0.133
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.008 0.133 1
Loa Loa (eye worm) hypothetical protein 0.008 0.133 0.133
Echinococcus granulosus acetylcholinesterase 0.0476 1 1
Mycobacterium ulcerans carboxylesterase, LipT 0.008 0.133 1
Brugia malayi ABC transporter family protein 0.0025 0.0109 0.0109
Schistosoma mansoni gliotactin 0.008 0.133 0.133
Echinococcus granulosus BC026374 protein S09 family 0.008 0.133 0.133
Echinococcus multilocularis para nitrobenzyl esterase 0.008 0.133 0.133
Echinococcus multilocularis acetylcholinesterase 0.0476 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0476 1 1
Brugia malayi Carboxylesterase family protein 0.008 0.133 0.133
Brugia malayi Carboxylesterase family protein 0.008 0.133 0.133
Onchocerca volvulus 0.008 0.133 1
Leishmania major ATP-binding cassette protein subfamily G, member 4, putative 0.0029 0.0206 0.5
Trypanosoma cruzi ABC transporter, putative 0.0029 0.0206 0.5
Brugia malayi hypothetical protein 0.008 0.133 0.133
Echinococcus granulosus ATP binding cassette sub family G 0.0029 0.0206 0.0206
Loa Loa (eye worm) ABC transporter 0.0025 0.0109 0.0109
Plasmodium falciparum ABC transporter G family member 2 0.0029 0.0206 1
Schistosoma mansoni ATP-binding cassette sub-family g2 (white protein) (abcg2) 0.0029 0.0206 0.0206
Echinococcus multilocularis ATP binding cassette sub family G 0.0029 0.0206 0.0206
Schistosoma mansoni acetylcholinesterase 0.008 0.133 0.133
Onchocerca volvulus 0.008 0.133 1
Echinococcus multilocularis acetylcholinesterase 0.0476 1 1

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 1.2 % Agonist activity at human C5aR in CD88 transfected RBL cells at 286 uM ChEMBL. 16876401
Activity (functional) = 1.2 % Agonist activity at human C5aR in CD88 transfected RBL cells at 286 uM ChEMBL. 16876401
IC50 (functional) = 0.06 uM Antagonist activity at human C5aR in CD88 transfected RBL cells assessed as inhibition of C5a-induced glucosaminidase release ChEMBL. 16876401
IC50 (functional) = 0.06 uM Antagonist activity at human C5aR in CD88 transfected RBL cells assessed as inhibition of C5a-induced glucosaminidase release ChEMBL. 16876401
Stabilty (ADMET) = 62 % Stability in human liver microsome after 1 hr ChEMBL. 16876401

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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