TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 386.875 | Formula: C20H23ClN4O2
H donors: 3 H acceptors: 2 LogP: 2.36 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: O=C(NCc1ccc(cc1)N)NCC(=O)N1CCCC1c1ccccc1Cl
InChi: 1S/C20H23ClN4O2/c21-17-5-2-1-4-16(17)18-6-3-11-25(18)19(26)13-24-20(27)23-12-14-7-9-15(22)10-8-14/h1-2,4-5,7-10,18H,3,6,11-13,22H2,(H2,23,24,27)
InChiKey: HPUOXERGZUDYRB-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	peptidylprolyl isomerase D	Starlite/ChEMBL	No references
Homo sapiens	peptidylprolyl isomerase G (cyclophilin G)	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	peptidyl-prolyl cis-trans isomerase G ppig	Get druggable targets OG5_130173	All targets in OG5_130173
Candida albicans	likely cyclophilin type peptidyl-prolyl cis-trans isomerase similar to S. cerevisiae CPR6 (YLR216C)	Get druggable targets OG5_129059	All targets in OG5_129059
Echinococcus multilocularis	peptidyl prolyl isomerase G	Get druggable targets OG5_130173	All targets in OG5_130173
Leishmania infantum	cyclophilin 40	Get druggable targets OG5_129059	All targets in OG5_129059
Leishmania braziliensis	cyclophilin 40	Get druggable targets OG5_129059	All targets in OG5_129059
Trypanosoma brucei gambiense	peptidyl-prolyl cis-trans isomerase (cyclophilin- 40), putative,cyclophilin-40, putative	Get druggable targets OG5_129059	All targets in OG5_129059
Trypanosoma cruzi	40 kDa cyclophilin, putative	Get druggable targets OG5_129059	All targets in OG5_129059
Trichomonas vaginalis	cyclophillin, putative	Get druggable targets OG5_129059	All targets in OG5_129059
Schistosoma japonicum	ko:K09566 peptidyl-prolyl isomerase G (cyclophilin G), putative	Get druggable targets OG5_130173	All targets in OG5_130173
Leishmania mexicana	peptidyl-prolyl cis-trans isomerase (cyclophilin- 40), putative	Get druggable targets OG5_129059	All targets in OG5_129059
Trichomonas vaginalis	peptidyl-prolyl cis-trans isomerase A, ppia, putative	Get druggable targets OG5_130173	All targets in OG5_130173
Schistosoma japonicum	expressed protein	Get druggable targets OG5_130173	All targets in OG5_130173
Schistosoma mansoni	peptidyl-prolyl cis-trans isomerase G ppig	Get druggable targets OG5_130173	All targets in OG5_130173
Trypanosoma brucei	peptidyl-prolyl cis-trans isomerase (cyclophilin- 40), putative	Get druggable targets OG5_129059	All targets in OG5_129059
Trypanosoma cruzi	rotamase, putative	Get druggable targets OG5_129059	All targets in OG5_129059
Leishmania donovani	peptidyl-prolyl cis-trans isomerase (cyclophilin- 40), putative	Get druggable targets OG5_129059	All targets in OG5_129059
Entamoeba histolytica	peptidyl-prolyl cis-trans isomerase, putative	Get druggable targets OG5_129059	All targets in OG5_129059
Echinococcus granulosus	peptidyl prolyl isomerase G	Get druggable targets OG5_130173	All targets in OG5_130173
Leishmania major	cyclophilin 40	Get druggable targets OG5_129059	All targets in OG5_129059

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59	peptidylprolyl isomerase D	370 aa	345 aa	27.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	neuropeptide F receptor	0.0007	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0007	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0007	0	0.5
Brugia malayi	G-protein coupled receptor	0.0007	0	0.5
Brugia malayi	hypothetical protein	0.0007	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0007	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0007	0	0.5
Brugia malayi	GnHR receptor homolog	0.0007	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0007	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0007	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0007	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0007	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0007	0	0.5
Brugia malayi	AKH receptor	0.0007	0	0.5
Brugia malayi	sulfakinin receptor protein	0.0007	0	0.5
Brugia malayi	Tachykinin-like peptides receptor 99D	0.0007	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0007	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0007	0	0.5
Brugia malayi	Dopamine receptor protein 2	0.0007	0	0.5
Brugia malayi	neuropeptide F receptor	0.0007	0	0.5
Onchocerca volvulus		0.0007	0	0.5
Brugia malayi	Serotonin receptor	0.0007	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0007	0	0.5
Brugia malayi	ORL1-like opioid receptor	0.0007	0	0.5
Brugia malayi	hypothetical protein	0.0007	0	0.5
Brugia malayi	Serotonin receptor	0.0007	0	0.5
Onchocerca volvulus	Dopamine\/Ecdysteroid receptor homolog	0.0007	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0007	0	0.5
Brugia malayi	G protein-coupled receptor F59B2.13	0.0007	0	0.5
Brugia malayi	Unidentified vitellogenin-linked transcript protein 6, putative	0.0007	0	0.5
Loa Loa (eye worm)	unidentified vitellogenin-linked transcript protein 6	0.0007	0	0.5
Brugia malayi	Dopamine receptor	0.0007	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0007	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0007	0	0.5
Onchocerca volvulus		0.0007	0	0.5
Loa Loa (eye worm)	G-protein-linked acetylcholine receptor protein 2	0.0007	0	0.5
Onchocerca volvulus		0.0007	0	0.5
Brugia malayi	G protein-coupled receptor	0.0007	0	0.5
Schistosoma mansoni	peptidyl-prolyl cis-trans isomerase G ppig	0.0126	1	1
Brugia malayi	Serotonin/octopamine receptor family protein 7	0.0007	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0007	0	0.5
Onchocerca volvulus		0.0007	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0007	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0007	0	0.5
Onchocerca volvulus		0.0007	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0007	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0007	0	0.5
Brugia malayi	putative neuropeptide receptor NPR1	0.0007	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0007	0	0.5
Onchocerca volvulus		0.0007	0	0.5
Onchocerca volvulus	Neuropeptide F receptor homolog	0.0007	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0007	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0007	0	0.5
Onchocerca volvulus		0.0007	0	0.5
Loa Loa (eye worm)	TYRA-2 protein	0.0007	0	0.5
Brugia malayi	hypothetical protein	0.0007	0	0.5
Brugia malayi	Melatonin receptor type 1A	0.0007	0	0.5
Brugia malayi	G-protein coupled receptor	0.0007	0	0.5
Trypanosoma brucei	peptidyl-prolyl cis-trans isomerase (cyclophilin- 40), putative	0.0063	0.4706	0.5
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0007	0	0.5
Brugia malayi	hypothetical protein	0.0007	0	0.5
Loa Loa (eye worm)	5-hydroxytryptamine 2C receptor	0.0007	0	0.5
Onchocerca volvulus		0.0007	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0007	0	0.5
Brugia malayi	G-protein-linked acetylcholine receptor protein 2, putative	0.0007	0	0.5
Loa Loa (eye worm)	gonadotropin-releasing hormone receptor 2	0.0007	0	0.5
Brugia malayi	Dopamine receptor protein 1	0.0007	0	0.5
Loa Loa (eye worm)	G-protein coupled receptor	0.0007	0	0.5
Onchocerca volvulus		0.0007	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0007	0	0.5
Loa Loa (eye worm)	melatonin receptor type 1A	0.0007	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0007	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0007	0	0.5
Trypanosoma cruzi	40 kDa cyclophilin, putative	0.0063	0.4706	0.5
Loa Loa (eye worm)	hypothetical protein	0.0007	0	0.5
Brugia malayi	hypothetical protein	0.0007	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0007	0	0.5
Brugia malayi	RE15519p	0.0007	0	0.5
Loa Loa (eye worm)	G-protein coupled receptor	0.0007	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0007	0	0.5
Brugia malayi	follicle stimulating hormone receptor	0.0007	0	0.5
Onchocerca volvulus		0.0007	0	0.5
Brugia malayi	larval opioid receptor	0.0007	0	0.5
Brugia malayi	neuropeptide F receptor	0.0007	0	0.5
Loa Loa (eye worm)	neuropeptide F receptor	0.0007	0	0.5
Onchocerca volvulus		0.0007	0	0.5
Trichomonas vaginalis	peptidyl-prolyl cis-trans isomerase A, ppia, putative	0.0126	1	1
Loa Loa (eye worm)	hypothetical protein	0.0007	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0007	0	0.5
Brugia malayi	hypothetical protein	0.0007	0	0.5
Onchocerca volvulus		0.0007	0	0.5
Brugia malayi	hypothetical protein	0.0007	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0007	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0007	0	0.5
Brugia malayi	gonadotropin-releasing hormone receptor 2	0.0007	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0007	0	0.5
Brugia malayi	hypothetical protein	0.0007	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0007	0	0.5
Onchocerca volvulus		0.0007	0	0.5
Onchocerca volvulus		0.0007	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0007	0	0.5
Brugia malayi	putative neuropeptide receptor	0.0007	0	0.5
Onchocerca volvulus		0.0007	0	0.5
Entamoeba histolytica	peptidyl-prolyl cis-trans isomerase, putative	0.0063	0.4706	0.5
Brugia malayi	Dopamine receptor protein 1, putative (partial)	0.0007	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0007	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0007	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0007	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0007	0	0.5
Brugia malayi	hypothetical protein	0.0007	0	0.5
Onchocerca volvulus		0.0007	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0007	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0007	0	0.5
Trypanosoma cruzi	rotamase, putative	0.0063	0.4706	0.5
Brugia malayi	hypothetical protein	0.0007	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0007	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0007	0	0.5
Leishmania major	cyclophilin 40	0.0063	0.4706	0.5
Echinococcus multilocularis	peptidyl prolyl isomerase G	0.0126	1	1
Onchocerca volvulus		0.0007	0	0.5
Schistosoma mansoni	peptidyl-prolyl cis-trans isomerase G ppig	0.0126	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 6200 nM	BindingDB_Patents: Enzymatic Assay. Cyclophilin PPlase activity was measured at 20 C. by using the standard chymotrypsin coupled assay (Kofron J L, Kuzmic P, Kishore V, Colon-Bonilla E, Rich D H. Determination of kinetic constants for peptidyl prolyl cis-trans isomerases by an improved spectrophotometric assay. Biochemistry. 1991 Jun. 25; 30(25):6127-34). The assay buffer (25 mM Hepes, 100 mM NaCl, pH 7.8) and CypA, B or D (1900 nM stock solution) were pre-cooled to 4 C., to which then was added 5 uL of 50 mg/ml chymotrypsin in 1 mM HCl. The reaction was initiated by adding 20 uL of 3.2 mM peptide substrate (Suc-Ala-Ala-cis-Pro-Phe-pNA) in LiCl/TFE solution with rapid inversion. After a delay from the onset of mixing, the absorbance of p-nitroaniline was followed at 390 nM until the reaction was complete (1 min). The final concentration of LiCl in the assay was 20 mM; TFE was present at a concentration of 4% (v/v). Absorbance readings were collected every 1 s by spectrophotometer.	ChEMBL.	No reference

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: CHEMBL3639462

Bibliographic References

No literature references available for this target.

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

Detailed information for compound 1953943