TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 629.756 | Formula: C32H43N11O3
H donors: 3 H acceptors: 7 LogP: 2.42 Rotable bonds: 9
Rule of 5 violations (Lipinski): 2
SMILES: O=C(N1CCC(CC1)N1Cc2ccccc2NC1=O)C[C@@H](C(=O)N1CCC(CC1)N1CCCCC1)Nc1nc(C)c2c(n1)nn[nH]2
InChi: 1S/C32H43N11O3/c1-21-28-29(38-39-37-28)36-31(33-21)34-26(30(45)42-17-9-23(10-18-42)40-13-5-2-6-14-40)19-27(44)41-15-11-24(12-16-41)43-20-22-7-3-4-8-25(22)35-32(43)46/h3-4,7-8,23-24,26H,2,5-6,9-20H2,1H3,(H,35,46)(H2,33,34,36,37,38,39)/t26-/m0/s1
InChiKey: MBFCRDYWDVDSTF-SANMLTNESA-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	calcitonin receptor-like	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
Loa Loa (eye worm)	pigment dispersing factor receptor c	calcitonin receptor-like	461 aa	434 aa	28.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	SWI:SNF matrix associated	0.0987	1	1
Schistosoma mansoni	hypothetical protein	0.01	0.0573	0.0573
Brugia malayi	SWIB/MDM2 domain containing protein	0.0987	1	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0351	0.3239	0.5
Loa Loa (eye worm)	hypothetical protein	0.0147	0.1066	0.1066
Trypanosoma cruzi	hypothetical protein, conserved	0.0351	0.3239	0.5
Echinococcus granulosus	Upstream activation factor subunit UAF30	0.0987	1	1
Loa Loa (eye worm)	hypothetical protein	0.0351	0.3239	0.3239
Brugia malayi	MH2 domain containing protein	0.0104	0.0608	0.0608
Echinococcus multilocularis	SWI:SNF matrix associated	0.0987	1	1
Loa Loa (eye worm)	hypothetical protein	0.0351	0.3239	0.3239
Echinococcus granulosus	SWI:SNF matrix associated	0.0987	1	1
Leishmania major	hypothetical protein, conserved	0.0351	0.3239	0.5
Plasmodium falciparum	SWIB/MDM2 domain-containing protein	0.0987	1	1
Trypanosoma cruzi	mitochondrial RNA binding complex 1 subunit, putative	0.0351	0.3239	0.5
Schistosoma mansoni	hypothetical protein	0.0987	1	1
Leishmania major	hypothetical protein, conserved	0.0351	0.3239	0.5
Schistosoma mansoni	TRABID protein (C64 family)	0.0351	0.3239	0.3239
Schistosoma mansoni	RNA binding protein	0.0351	0.3239	0.3239
Echinococcus granulosus	tumor protein p63	0.0293	0.2622	0.2622
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0351	0.3239	0.3239
Echinococcus granulosus	zinc finger protein Ran binding	0.0351	0.3239	0.3239
Leishmania major	hypothetical protein, conserved	0.0351	0.3239	0.5
Loa Loa (eye worm)	MH2 domain-containing protein	0.0104	0.0608	0.0608
Echinococcus multilocularis	Nuclear pore complex protein Nup153	0.0351	0.3239	0.3239
Trypanosoma cruzi	Zn-finger in Ran binding protein and others, putative	0.0351	0.3239	0.5
Trypanosoma brucei	hypothetical protein, conserved	0.0351	0.3239	0.5
Schistosoma mansoni	hypothetical protein	0.0987	1	1
Loa Loa (eye worm)	transcription factor SMAD2	0.0104	0.0608	0.0608
Loa Loa (eye worm)	hypothetical protein	0.01	0.0573	0.0573
Trypanosoma brucei	mitochondrial RNA binding complex 1 subunit	0.0351	0.3239	0.5
Leishmania major	hypothetical protein, conserved	0.0351	0.3239	0.5
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0351	0.3239	0.3239
Trypanosoma brucei	hypothetical protein, conserved	0.0351	0.3239	0.5
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0147	0.1066	0.1066
Schistosoma mansoni	hypothetical protein	0.0351	0.3239	0.3239
Echinococcus multilocularis	zinc finger protein Ran binding	0.0351	0.3239	0.3239
Loa Loa (eye worm)	brahma associated protein	0.0987	1	1
Echinococcus multilocularis	tumor protein p63	0.0293	0.2622	0.2622
Trichomonas vaginalis	conserved hypothetical protein	0.0987	1	0.5
Brugia malayi	latrophilin 2 splice variant baaae	0.01	0.0573	0.0573
Trypanosoma cruzi	WLM domain containing protein, putative	0.0351	0.3239	0.5
Echinococcus multilocularis	SWI:SNF matrix associated	0.0987	1	1
Plasmodium vivax	hypothetical protein, conserved	0.0987	1	0.5
Trypanosoma brucei	Zn-finger in Ran binding protein and others/FYVE zinc finger, putative	0.0351	0.3239	0.5
Trypanosoma cruzi	WLM domain containing protein, putative	0.0351	0.3239	0.5
Echinococcus granulosus	Zinc finger RanBP2 type	0.0351	0.3239	0.3239
Toxoplasma gondii	SWIB/MDM2 domain-containing protein	0.0987	1	1
Loa Loa (eye worm)	hypothetical protein	0.0351	0.3239	0.3239
Echinococcus multilocularis	ring and YY1 binding protein	0.0351	0.3239	0.3239
Chlamydia trachomatis	DNA topoisomerase I	0.0987	1	0.5
Trypanosoma cruzi	Zn-finger in Ran binding protein and others/FYVE zinc finger, putative	0.0351	0.3239	0.5
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0351	0.3239	0.3239
Brugia malayi	YY1-associated factor 2	0.0351	0.3239	0.3239
Echinococcus granulosus	Nuclear pore complex protein Nup153	0.0351	0.3239	0.3239
Plasmodium vivax	SWIB/MDM2 domain-containing protein, putative	0.0987	1	0.5
Schistosoma mansoni	zinc finger protein	0.0351	0.3239	0.3239
Echinococcus granulosus	ring and YY1 binding protein	0.0351	0.3239	0.3239
Schistosoma mansoni	fusion	0.0351	0.3239	0.3239
Echinococcus multilocularis	Upstream activation factor subunit UAF30	0.0987	1	1
Schistosoma mansoni	brg-1 associated factor	0.0987	1	1
Echinococcus multilocularis	Zinc finger, RanBP2 type	0.0351	0.3239	0.3239
Trypanosoma cruzi	mitochondrial RNA binding complex 1 subunit, putative	0.0351	0.3239	0.5
Schistosoma mansoni	hypothetical protein	0.0987	1	1
Loa Loa (eye worm)	SWIB/MDM2 domain-containing protein	0.0987	1	1
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0351	0.3239	0.3239
Loa Loa (eye worm)	hypothetical protein	0.0351	0.3239	0.3239
Onchocerca volvulus		0.0987	1	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0147	0.1066	0.1066
Trypanosoma cruzi	hypothetical protein, conserved	0.0351	0.3239	0.5
Trypanosoma cruzi	Zn-finger in Ran binding protein and others, putative	0.0351	0.3239	0.5
Loa Loa (eye worm)	hypothetical protein	0.0351	0.3239	0.3239
Chlamydia trachomatis	SWIB complex protein	0.0987	1	0.5
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0147	0.1066	0.1066
Leishmania major	hypothetical protein, conserved	0.0351	0.3239	0.5
Plasmodium falciparum	SWIB/MDM2 domain-containing protein	0.0987	1	1
Brugia malayi	brahma associated protein 60 kDa	0.0987	1	1
Toxoplasma gondii	DNA topoisomerase domain-containing protein	0.0987	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 73 nM	Displacement of [125]CGRP from human CGRP receptor expressed in human SK-N-MC cell membrane after 2 hrs by scintillation counting	ChEMBL.	22429471
IC50 (functional)	= 120 nM	Antagonist activity at human CGRP receptor expressed in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production	ChEMBL.	22429471

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: CHEMBL2018497

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 1624843