TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 606.714 | Formula: C35H38N6O4
H donors: 2 H acceptors: 4 LogP: 3.69 Rotable bonds: 9
Rule of 5 violations (Lipinski): 2
SMILES: O=C(N1CCC(CC1)c1cc2ccccc2[nH]c1=O)OC(c1nccc(c1)CN1CCOCC1)Cc1cc(C)c2c(c1)cn[nH]2
InChi: 1S/C35H38N6O4/c1-23-16-25(17-28-21-37-39-33(23)28)19-32(31-18-24(6-9-36-31)22-40-12-14-44-15-13-40)45-35(43)41-10-7-26(8-11-41)29-20-27-4-2-3-5-30(27)38-34(29)42/h2-6,9,16-18,20-21,26,32H,7-8,10-15,19,22H2,1H3,(H,37,39)(H,38,42)
InChiKey: KHJPBNRCLIOCCW-UHFFFAOYSA-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
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0024	0.0033	0.0054
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0024	0.0033	0.5
Toxoplasma gondii	preprocathepsin c precursor, putative	0.2383	1	1
Brugia malayi	Cathepsin L-like precursor	0.0024	0.0033	0.1783
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0024	0.0033	0.5
Onchocerca volvulus		0.0024	0.0033	1
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0019	0.0013	0.3904
Schistosoma mansoni	cathepsin F (C01 family)	0.0024	0.0033	0.0033
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0024	0.0033	0.0054
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0024	0.0033	1
Schistosoma mansoni	hypothetical protein	0.0019	0.0013	0.0013
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.0187	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0024	0.0033	0.5
Loa Loa (eye worm)	cysteine protease	0.0024	0.0033	0.1783
Plasmodium vivax	dipeptidyl aminopeptidase 3, putative	0.0907	0.3764	0.3743
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0024	0.0033	0.0054
Loa Loa (eye worm)	hypothetical protein	0.006	0.0187	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0024	0.0033	0.0054
Leishmania major	cathepsin L-like protease	0.0024	0.0033	0.5
Trypanosoma cruzi	cysteine peptidase, putative	0.0024	0.0033	1
Plasmodium falciparum	dipeptidyl aminopeptidase 1	0.2383	1	1
Leishmania major	cathepsin L-like protease	0.0024	0.0033	0.5
Onchocerca volvulus		0.0024	0.0033	1
Leishmania major	cathepsin L-like protease	0.0024	0.0033	0.5
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0024	0.0033	0.0054
Trypanosoma cruzi	cysteine peptidase, putative	0.0024	0.0033	1
Plasmodium vivax	dipeptidyl aminopeptidase 1, putative	0.2383	1	1
Brugia malayi	Cathepsin L-like precursor	0.0024	0.0033	0.1783
Trypanosoma cruzi	cruzipain precursor, putative	0.0024	0.0033	1
Schistosoma mansoni	dipeptidyl-peptidase I (C01 family)	0.2383	1	1
Plasmodium falciparum	dipeptidyl aminopeptidase 2	0.2383	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0024	0.0033	0.5
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0024	0.0033	0.0054
Onchocerca volvulus	Cathepsin L homolog	0.0024	0.0033	1
Echinococcus multilocularis	cysteine protease	0.0024	0.0033	1
Brugia malayi	Papain family cysteine protease containing protein	0.0024	0.0033	0.1783
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0024	0.0033	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.148	0.6187	1
Onchocerca volvulus		0.0024	0.0033	1
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0013	0.0696
Loa Loa (eye worm)	fibroinase	0.0024	0.0033	0.1783
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0024	0.0033	0.5
Brugia malayi	Cathepsin L-like precursor	0.0024	0.0033	0.1783
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0024	0.0033	0.0054
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0024	0.0033	1
Echinococcus granulosus	GPCR family 2	0.0019	0.0013	0.3904
Schistosoma mansoni	hypothetical protein	0.0041	0.0106	0.0106
Schistosoma mansoni	hypothetical protein	0.0019	0.0013	0.0013
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0024	0.0033	0.1783
Brugia malayi	Cathepsin L-like precursor	0.0024	0.0033	0.1783
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0024	0.0033	0.1783
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0024	0.0033	0.0054
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0024	0.0033	0.0054
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0024	0.0033	0.0054
Schistosoma mansoni	hypothetical protein	0.0019	0.0013	0.0013
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.0187	1
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0019	0.0013	0.0696
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0019	0.0013	0.3904
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0024	0.0033	0.0054
Brugia malayi	Cathepsin L-like precursor	0.0024	0.0033	0.1783
Onchocerca volvulus		0.0024	0.0033	1
Leishmania major	cathepsin L-like protease	0.0024	0.0033	0.5
Onchocerca volvulus	Cathepsin F homolog	0.0024	0.0033	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0024	0.0033	0.0054
Trypanosoma cruzi	cysteine peptidase, putative	0.0024	0.0033	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0024	0.0033	0.0054
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0024	0.0033	0.0054
Onchocerca volvulus		0.0024	0.0033	1
Leishmania major	cathepsin L-like protease	0.0024	0.0033	0.5
Leishmania major	cathepsin L-like protease	0.0024	0.0033	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0024	0.0033	0.0054
Toxoplasma gondii	cathepsin CPC1	0.2383	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0024	0.0033	0.0054
Echinococcus multilocularis	cathepsin L cysteine protease	0.0024	0.0033	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0024	0.0033	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.0187	1
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0033	0.1783
Leishmania major	cysteine peptidase A (CPA)	0.0024	0.0033	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0024	0.0033	0.5
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0024	0.0033	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0024	0.0033	0.0054
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0024	0.0033	0.5
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0106	0.5694
Plasmodium vivax	dipeptidyl aminopeptidase 2, putative	0.2383	1	1
Brugia malayi	Cathepsin L-like precursor	0.0024	0.0033	0.1783
Schistosoma mansoni	hypothetical protein	0.0019	0.0013	0.0013
Echinococcus multilocularis	cathepsin L cysteine protease	0.0024	0.0033	1
Entamoeba histolytica	cysteine proteinase, putative	0.0024	0.0033	1
Entamoeba histolytica	cysteine protease, putative	0.0024	0.0033	1
Leishmania major	cathepsin L-like protease	0.0024	0.0033	0.5
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0024	0.0033	0.0054
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0024	0.0033	0.5
Onchocerca volvulus		0.0024	0.0033	1
Brugia malayi	Latrophilin receptor protein 2	0.0019	0.0013	0.0696
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0024	0.0033	0.0054
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0024	0.0033	0.0054
Toxoplasma gondii	cathepsin CPC2	0.0907	0.3764	0.3743
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0019	0.0013	0.0696
Schistosoma mansoni	cathepsin F (C01 family)	0.0024	0.0033	0.0033
Brugia malayi	latrophilin 2 splice variant baaae	0.0041	0.0106	0.5694
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0024	0.0033	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0024	0.0033	0.0054
Echinococcus granulosus	cathepsin l1	0.0024	0.0033	1
Echinococcus multilocularis	cysteine protease	0.0024	0.0033	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0024	0.0033	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0024	0.0033	0.0054
Onchocerca volvulus	Cathepsin L homolog	0.0024	0.0033	1
Entamoeba histolytica	cysteine proteinase, putative	0.0024	0.0033	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0024	0.0033	0.0054
Loa Loa (eye worm)	ctsf protein	0.0024	0.0033	0.1783
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0024	0.0033	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0024	0.0033	0.0054
Onchocerca volvulus		0.0024	0.0033	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0024	0.0033	0.0054
Leishmania major	cathepsin L-like protease	0.0024	0.0033	0.5
Plasmodium falciparum	dipeptidyl aminopeptidase 3	0.0907	0.3764	0.3743

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 1.2 nM	Displacement of [I125]CGRP from CGRP receptor in human SK-N-MC cell membrane after 2 hrs by gamma or scintillation counting	ChEMBL.	22429470
permeability (ADMET)	= 99 nm/s	Permeability across human Caco2 cells	ChEMBL.	22429470

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: CHEMBL2022605

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 1634432