TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 895.12 | Formula: C48H62N8O7S
H donors: 7 H acceptors: 7 LogP: 4.8 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)Cc1csc2c1cccc2)CCC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)C
InChi: 1S/C48H62N8O7S/c1-30(2)22-23-36(44(59)55-40(28-34-29-64-42-21-11-10-18-35(34)42)46(61)54-38(43(50)58)26-32-14-6-4-7-15-32)52-47(62)41-20-13-25-56(41)48(63)37(19-12-24-49)53-45(60)39(51-31(3)57)27-33-16-8-5-9-17-33/h4-11,14-18,21,29-30,36-41H,12-13,19-20,22-28,49H2,1-3H3,(H2,50,58)(H,51,57)(H,52,62)(H,53,60)(H,54,61)(H,55,59)/t36-,37+,38-,39+,40-,41+/m1/s1
InChiKey: RPQNJFODSYIOJA-JDYMMFPTSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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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 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	laminin	0.0555	0.1781	1
Schistosoma mansoni	septate junction protein	0.0289	0.0285	0.0285
Toxoplasma gondii	calcium binding egf domain-containing protein	0.0555	0.1781	0.406
Brugia malayi	Trypsin family protein	0.0337	0.0556	0.0495
Leishmania major	hypothetical protein, conserved	0.0401	0.0918	0.5
Loa Loa (eye worm)	hypothetical protein	0.0401	0.0918	0.0859
Schistosoma mansoni	cercarial elastase (S01 family)	0.0337	0.0556	0.0556
Loa Loa (eye worm)	hypothetical protein	0.0593	0.1992	0.194
Echinococcus multilocularis	Peptidase S1 S6, chymotrypsin Hap	0.0337	0.0556	0.3121
Schistosoma mansoni	cercarial elastase (S01 family)	0.0337	0.0556	0.0556
Echinococcus granulosus	neural cadherin	0.0251	0.0073	0.0411
Echinococcus multilocularis	neurogenic locus protein delta	0.0251	0.0073	0.0411
Brugia malayi	EGF-like domain containing protein	0.0251	0.0073	0.0009
Echinococcus granulosus	fibropellin Ia	0.0251	0.0073	0.0411
Echinococcus multilocularis	neurogenic locus protein delta	0.0251	0.0073	0.0411
Schistosoma mansoni	notch	0.0251	0.0073	0.0073
Loa Loa (eye worm)	multiple epidermal growth factor-like domains 6	0.0555	0.1781	0.1727
Toxoplasma gondii	calcium binding egf domain-containing protein	0.0555	0.1781	0.406
Schistosoma mansoni	cercarial elastase (S01 family)	0.0337	0.0556	0.0556
Echinococcus multilocularis	slit 2 protein	0.0251	0.0073	0.0411
Loa Loa (eye worm)	hypothetical protein	0.0251	0.0073	0.0009
Loa Loa (eye worm)	hypothetical protein	0.0251	0.0073	0.0009
Brugia malayi	Cadherin domain containing protein	0.0251	0.0073	0.0009
Echinococcus multilocularis	transmembrane protease serine 3	0.0337	0.0556	0.3121
Loa Loa (eye worm)	hypothetical protein	0.0555	0.1781	0.1727
Schistosoma mansoni	egf-like domain protein	0.0555	0.1781	0.1781
Echinococcus multilocularis	enteropeptidase	0.0374	0.0763	0.4287
Loa Loa (eye worm)	TK/ROR protein kinase	0.0401	0.0918	0.0859
Loa Loa (eye worm)	hypothetical protein	0.0251	0.0073	0.0009
Brugia malayi	Protein kinase domain containing protein	0.0401	0.0918	0.0859
Trypanosoma cruzi	hypothetical protein, conserved	0.0401	0.0918	0.5
Schistosoma mansoni	notch	0.0251	0.0073	0.0073
Echinococcus granulosus	protein jagged 2	0.0251	0.0073	0.0411
Echinococcus granulosus	Peptidase S1 S6 chymotrypsin Hap	0.0337	0.0556	0.3121
Schistosoma mansoni	hypothetical protein	0.0251	0.0073	0.0073
Loa Loa (eye worm)	hypothetical protein	0.0251	0.0073	0.0009
Schistosoma mansoni	cercarial elastase (S01 family)	0.0337	0.0556	0.0556
Brugia malayi	Fibulin-1 precursor	0.0555	0.1781	0.1727
Schistosoma mansoni	hypothetical protein	0.0251	0.0073	0.0073
Loa Loa (eye worm)	low-density lipoprotein receptor repeat class B containing protein	0.0555	0.1781	0.1727
Loa Loa (eye worm)	hypothetical protein	0.0251	0.0073	0.0009
Schistosoma mansoni	hypothetical protein	0.0251	0.0073	0.0073
Schistosoma mansoni	cell polarity protein	0.0251	0.0073	0.0073
Loa Loa (eye worm)	hypothetical protein	0.0251	0.0073	0.0009
Echinococcus multilocularis	fibrillin 1	0.0555	0.1781	1
Loa Loa (eye worm)	hypothetical protein	0.0337	0.0556	0.0495
Loa Loa (eye worm)	hypothetical protein	0.0251	0.0073	0.0009
Loa Loa (eye worm)	hypothetical protein	0.0251	0.0073	0.0009
Brugia malayi	Delta serrate ligand family protein	0.0251	0.0073	0.0009
Echinococcus granulosus	enteropeptidase	0.0374	0.0763	0.4287
Schistosoma mansoni	notch	0.0251	0.0073	0.0073
Loa Loa (eye worm)	hypothetical protein	0.0251	0.0073	0.0009
Schistosoma mansoni	hypothetical protein	0.0337	0.0556	0.0556
Loa Loa (eye worm)	hypothetical protein	0.0337	0.0556	0.0495
Loa Loa (eye worm)	hypothetical protein	0.0251	0.0073	0.0009
Brugia malayi	Muscle positioning protein 4	0.0251	0.0073	0.0009
Schistosoma mansoni	slit	0.0251	0.0073	0.0073
Loa Loa (eye worm)	hypothetical protein	0.2019	1	1
Loa Loa (eye worm)	trypsin family protein	0.0337	0.0556	0.0495
Onchocerca volvulus		0.0337	0.0556	0.0486
Brugia malayi	Trypsin-like protease protein 5	0.0337	0.0556	0.0495
Schistosoma mansoni	cercarial elastase (S01 family)	0.0337	0.0556	0.0556
Loa Loa (eye worm)	notch protein	0.0251	0.0073	0.0009
Echinococcus granulosus	TGF-beta receptor type-1	0.025	0.0071	0.0396
Echinococcus multilocularis	glycoprotein Antigen 5	0.0374	0.0763	0.4287
Toxoplasma gondii	PAN domain-containing protein	0.1	0.4279	1
Brugia malayi	Calcium binding EGF domain containing protein	0.0555	0.1781	0.1727
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0374	0.0763	0.0763
Loa Loa (eye worm)	hypothetical protein	0.0251	0.0073	0.0009
Schistosoma mansoni	cercarial elastase (S01 family)	0.0337	0.0556	0.0556
Brugia malayi	EGF-like domain containing protein	0.0251	0.0073	0.0009
Echinococcus multilocularis	protein jagged 1	0.0251	0.0073	0.0411
Brugia malayi	Calcium binding EGF domain containing protein	0.0251	0.0073	0.0009
Echinococcus multilocularis	tissue type plasminogen activator	0.0401	0.0918	0.5157
Brugia malayi	Trypsin family protein	0.0337	0.0556	0.0495
Schistosoma mansoni	hypothetical protein	0.0251	0.0073	0.0073
Echinococcus granulosus	neurogenic locus notch protein	0.0251	0.0073	0.0411
Loa Loa (eye worm)	hypothetical protein	0.0251	0.0073	0.0009
Schistosoma mansoni	cercarial elastase (S01 family)	0.0337	0.0556	0.0556
Loa Loa (eye worm)	hypothetical protein	0.0251	0.0073	0.0009
Schistosoma mansoni	cercarial elastase (S01 family)	0.0337	0.0556	0.0556
Schistosoma mansoni	Pro-neuregulin-4 membrane-bound isoform (Pro-NRG4) [Contains: Neuregulin-4 (NRG-4)]	0.0251	0.0073	0.0073
Loa Loa (eye worm)	Notch2	0.0251	0.0073	0.0009
Brugia malayi	EGF-like domain containing protein	0.0251	0.0073	0.0009
Loa Loa (eye worm)	hypothetical protein	0.2019	1	1
Echinococcus granulosus	delta-like protein 1	0.0251	0.0073	0.0411
Brugia malayi	Kringle domain containing protein	0.0401	0.0918	0.0859
Onchocerca volvulus	Arrow homolog	0.0555	0.1781	0.172
Loa Loa (eye worm)	hypothetical protein	0.0251	0.0073	0.0009
Schistosoma mansoni	cercarial elastase (S01 family)	0.0337	0.0556	0.0556
Loa Loa (eye worm)	hypothetical protein	0.0337	0.0556	0.0495
Loa Loa (eye worm)	hypothetical protein	0.0251	0.0073	0.0009
Schistosoma mansoni	hypothetical protein	0.0251	0.0073	0.0073
Echinococcus granulosus	glycoprotein Antigen 5	0.0374	0.0763	0.4287
Echinococcus multilocularis	Tolloid protein 1	0.0555	0.1781	1
Brugia malayi	Trypsin family protein	0.0337	0.0556	0.0495
Schistosoma mansoni	notch	0.0251	0.0073	0.0073
Onchocerca volvulus		0.0337	0.0556	0.0486
Echinococcus granulosus	notch	0.0251	0.0073	0.0411
Onchocerca volvulus		0.1682	0.8109	0.8095
Echinococcus granulosus	protein jagged 1	0.0251	0.0073	0.0411
Schistosoma mansoni	hypothetical protein	0.0251	0.0073	0.0073
Loa Loa (eye worm)	hypothetical protein	0.0555	0.1781	0.1727
Loa Loa (eye worm)	bone morphogenetic protein 1b	0.0555	0.1781	0.1727
Echinococcus granulosus	protein jagged 2	0.0251	0.0073	0.0411
Echinococcus granulosus	protein jagged 1	0.0251	0.0073	0.0411
Echinococcus multilocularis	Mastin	0.0374	0.0763	0.4287
Brugia malayi	EGF-like domain containing protein	0.0251	0.0073	0.0009
Loa Loa (eye worm)	hypothetical protein	0.0251	0.0073	0.0009
Echinococcus multilocularis	neurogenic locus notch protein	0.0251	0.0073	0.0411
Echinococcus multilocularis	notch	0.0251	0.0073	0.0411
Schistosoma mansoni	aminopeptidase PILS (M01 family)	0.0337	0.0556	0.0556
Brugia malayi	hypothetical protein	0.0337	0.0556	0.0495
Toxoplasma gondii	PAN domain-containing protein	0.1	0.4279	1
Loa Loa (eye worm)	hypothetical protein	0.0251	0.0073	0.0009
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.2019	1	1
Echinococcus granulosus	tissue type plasminogen activator	0.0401	0.0918	0.5157
Schistosoma mansoni	hypothetical protein	0.0251	0.0073	0.0073
Mycobacterium ulcerans	hypothetical protein	0.0337	0.0556	0.5
Loa Loa (eye worm)	hypothetical protein	0.0251	0.0073	0.0009
Schistosoma mansoni	hypothetical protein	0.0401	0.0918	0.0918
Schistosoma mansoni	cercarial elastase (S01 family)	0.0337	0.0556	0.0556
Brugia malayi	Transmembrane cell adhesion receptor mua-3 precursor, putative	0.0251	0.0073	0.0009
Loa Loa (eye worm)	hypothetical protein	0.0251	0.0073	0.0009
Echinococcus granulosus	slit 2 protein	0.0251	0.0073	0.0411
Brugia malayi	EGF-like domain containing protein	0.0251	0.0073	0.0009
Echinococcus multilocularis	subfamily S1A unassigned peptidase (S01 family)	0.0337	0.0556	0.3121
Brugia malayi	Low-density lipoprotein receptor repeat class B containing protein	0.0555	0.1781	0.1727
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0337	0.0556	0.0556
Schistosoma mansoni	notch	0.0251	0.0073	0.0073
Loa Loa (eye worm)	hypothetical protein	0.0337	0.0556	0.0495
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.2019	1	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.0337	0.0556	0.0556
Echinococcus granulosus	transmembrane protease serine 3	0.0337	0.0556	0.3121
Giardia lamblia	High cysteine protein	0.0251	0.0073	0.5
Echinococcus multilocularis	neurogenic locus notch protein	0.0251	0.0073	0.0411
Echinococcus granulosus	subfamily S1A unassigned peptidase S01 family	0.0337	0.0556	0.3121
Schistosoma mansoni	laminin gamma-3 chain	0.0251	0.0073	0.0073
Onchocerca volvulus		0.0337	0.0556	0.0486
Brugia malayi	Cadherin domain containing protein	0.0251	0.0073	0.0009
Loa Loa (eye worm)	hypothetical protein	0.0251	0.0073	0.0009
Echinococcus multilocularis	protein jagged 2	0.0251	0.0073	0.0411
Brugia malayi	Calcium binding EGF domain containing protein	0.0251	0.0073	0.0009
Onchocerca volvulus		0.2019	1	1
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0337	0.0556	0.0556
Onchocerca volvulus		0.0337	0.0556	0.0486
Onchocerca volvulus		0.0401	0.0918	0.0851
Loa Loa (eye worm)	hypothetical protein	0.0337	0.0556	0.0495
Onchocerca volvulus		0.0337	0.0556	0.0486
Echinococcus multilocularis	fibropellin Ia	0.0251	0.0073	0.0411
Loa Loa (eye worm)	hypothetical protein	0.0555	0.1781	0.1727
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0337	0.0556	0.0556
Echinococcus multilocularis	neural cadherin	0.0251	0.0073	0.0411
Plasmodium falciparum	cysteine repeat modular protein 1	0.0401	0.0918	0.5
Echinococcus granulosus	neurogenic locus notch protein	0.0251	0.0073	0.0411
Echinococcus multilocularis	fat cadherin tumor suppressor	0.0251	0.0073	0.0411
Brugia malayi	GCC2 and GCC3 family protein	0.0251	0.0073	0.0009
Loa Loa (eye worm)	hypothetical protein	0.0251	0.0073	0.0009
Echinococcus granulosus	Mastin	0.0374	0.0763	0.4287
Echinococcus granulosus	neurogenic locus notch protein 4	0.0251	0.0073	0.0411
Loa Loa (eye worm)	hypothetical protein	0.0251	0.0073	0.0009
Toxoplasma gondii	kringle domain-containing protein	0.0401	0.0918	0.201
Brugia malayi	EGF-like domain containing protein	0.0251	0.0073	0.0009
Schistosoma mansoni	notch	0.0251	0.0073	0.0073
Loa Loa (eye worm)	hypothetical protein	0.0555	0.1781	0.1727
Echinococcus multilocularis	neurogenic locus notch protein 4	0.0251	0.0073	0.0411
Schistosoma mansoni	protein kinase	0.025	0.0071	0.0071
Echinococcus granulosus	TGF beta receptor type 1	0.025	0.0071	0.0396
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0337	0.0556	0.0556
Echinococcus multilocularis	TGF beta receptor type 1	0.025	0.0071	0.0396
Schistosoma mansoni	subfamily M12A unassigned peptidase (M12 family)	0.0555	0.1781	0.1781
Brugia malayi	EGF-like domain containing protein	0.0251	0.0073	0.0009
Echinococcus multilocularis	protein jagged 1	0.0251	0.0073	0.0411
Brugia malayi	Chymotrypsin-like protease CTRL-1 precursor	0.0337	0.0556	0.0495
Plasmodium vivax	cysteine repeat modular protein 1, putative	0.0401	0.0918	0.5
Brugia malayi	Calcium binding EGF domain containing protein	0.0251	0.0073	0.0009
Schistosoma mansoni	hypothetical protein	0.0337	0.0556	0.0556
Echinococcus granulosus	Tolloid protein 1	0.0555	0.1781	1
Echinococcus multilocularis	laminin	0.0555	0.1781	1
Brugia malayi	notch-like transmembrane receptor	0.0251	0.0073	0.0009
Echinococcus granulosus	neurogenic locus protein delta	0.0251	0.0073	0.0411

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	= 0 %	Agonist activity at human C5aR in CD88 transfected RBL cells at 286 uM	ChEMBL.	16876401
Activity (functional)	= 0 %	Agonist activity at human C5aR in CD88 transfected RBL cells at 286 uM	ChEMBL.	16876401
IC50 (functional)	= 0.027 uM	Antagonist activity at human C5aR in CD88 transfected RBL cells assessed as inhibition of C5a-induced glucosaminidase release	ChEMBL.	16876401
IC50 (functional)	= 0.027 uM	Antagonist activity at human C5aR in CD88 transfected RBL cells assessed as inhibition of C5a-induced glucosaminidase release	ChEMBL.	16876401
Stabilty (ADMET)	= 1 %	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

ChEMBL: CHEMBL262177

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.

Detailed information for compound 408085