TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 365.469 | Formula: C22H27N3O2
H donors: 2 H acceptors: 2 LogP: 2.73 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: O=C([C@H]([C@H]1CC[C@H](C1)NC(=O)c1cccc2c1cccc2)N)N1CCCC1
InChi: 1S/C22H27N3O2/c23-20(22(27)25-12-3-4-13-25)16-10-11-17(14-16)24-21(26)19-9-5-7-15-6-1-2-8-18(15)19/h1-2,5-9,16-17,20H,3-4,10-14,23H2,(H,24,26)/t16-,17+,20-/m0/s1
InChiKey: WLQMEUCBATXXEH-QKLQHJQFSA-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	dipeptidyl-peptidase 4	Starlite/ChEMBL	References
Homo sapiens	dipeptidyl-peptidase 7	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	family S28 unassigned peptidase (S28 family)	Get druggable targets OG5_139351	All targets in OG5_139351
Schistosoma mansoni	subfamily S9B unassigned peptidase (S09 family)	Get druggable targets OG5_128614	All targets in OG5_128614
Schistosoma japonicum	ko:K01276 dipeptidyl-peptidase II [EC3.4.14.2], putative	Get druggable targets OG5_139351	All targets in OG5_139351
Candida albicans	dipeptidyl aminopeptidase B	Get druggable targets OG5_128614	All targets in OG5_128614
Echinococcus multilocularis	dipeptidyl aminopeptidaseprotein	Get druggable targets OG5_128614	All targets in OG5_128614
Schistosoma japonicum	ko:K01278 dipeptidyl-peptidase 4, putative	Get druggable targets OG5_128614	All targets in OG5_128614
Echinococcus granulosus	Lysosomal Pro X carboxypeptidase	Get druggable targets OG5_139351	All targets in OG5_139351
Candida albicans	dipeptidyl aminopeptidase B	Get druggable targets OG5_128614	All targets in OG5_128614
Echinococcus granulosus	dipeptidyl aminopeptidaseprotein	Get druggable targets OG5_128614	All targets in OG5_128614
Onchocerca volvulus	Dipeptidyl peptidase family member 1 homolog	Get druggable targets OG5_128614	All targets in OG5_128614
Brugia malayi	prolyl oligopeptidase family protein	Get druggable targets OG5_128614	All targets in OG5_128614
Echinococcus multilocularis	Lysosomal Pro X carboxypeptidase	Get druggable targets OG5_139351	All targets in OG5_139351
Loa Loa (eye worm)	prolyl oligopeptidase	Get druggable targets OG5_128614	All targets in OG5_128614

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Trypanosoma cruzi	serine carboxypeptidase S28, putative	dipeptidyl-peptidase 7	492 aa	471 aa	25.7 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Leishmania major	cytochrome p450-like protein	0.0027	0.0009	0.0016
Brugia malayi	Dihydrofolate reductase	0.463	1	1
Brugia malayi	Cytochrome P450 family protein	0.0027	0.0009	0.0009
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0003	0.0003
Loa Loa (eye worm)	cytochrome P450 family protein	0.009	0.0146	0.0146
Trypanosoma cruzi	serine peptidase, Clan SC, Family S9B	0.007	0.0102	0.0186
Trichomonas vaginalis	conserved hypothetical protein	0.0025	0.0003	0.0055
Trypanosoma cruzi	cytochrome p450-like protein, putative	0.0027	0.0009	0.0011
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0025	0.0003	0.0055
Schistosoma mansoni	dipeptidyl-peptidase 9 (S09 family)	0.007	0.0102	0.0102
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0025	0.0003	0.0055
Echinococcus granulosus	thymidylate synthase	0.0541	0.1124	0.1124
Brugia malayi	prolyl oligopeptidase family protein	0.0209	0.0404	0.0404
Mycobacterium tuberculosis	Cytochrome P450 121 Cyp121	0.0027	0.0009	0.0009
Leishmania major	cytochrome p450-like protein	0.0047	0.0051	0.0095
Mycobacterium tuberculosis	Probable cytochrome P450 130 Cyp130	0.0027	0.0009	0.0009
Toxoplasma gondii	serine carboxypeptidase s28 protein	0.0025	0.0003	0.0005
Mycobacterium ulcerans	thymidylate synthase	0.0541	0.1124	0.1116
Mycobacterium tuberculosis	Probable cytochrome P450 137 Cyp137	0.0027	0.0009	0.0009
Onchocerca volvulus		0.0025	0.0003	0.0025
Echinococcus granulosus	Lysosomal Pro X carboxypeptidase	0.0456	0.094	0.094
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0066	0.0066
Toxoplasma gondii	cytochrome p450 superfamily protein	0.0027	0.0009	0.0016
Chlamydia trachomatis	dihydrofolate reductase	0.463	1	1
Toxoplasma gondii	dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein	0.007	0.0102	0.0191
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase, putative	0.0257	0.0508	0.0945
Entamoeba histolytica	serine carboxypeptidase (S28) family protein	0.0025	0.0003	1
Mycobacterium tuberculosis	Probable cytochrome P450 124 Cyp124	0.0027	0.0009	0.0009
Echinococcus multilocularis	Lysosomal Pro X carboxypeptidase	0.0456	0.094	0.094
Mycobacterium tuberculosis	Probable cytochrome P450 144 Cyp144	0.0027	0.0009	0.0009
Loa Loa (eye worm)	prolyl oligopeptidase	0.0209	0.0404	0.0404
Brugia malayi	thymidylate synthase	0.0541	0.1124	0.1124
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0025	0.0003	0.0055
Echinococcus multilocularis	dipeptidyl aminopeptidaseprotein	0.0209	0.0404	0.0404
Mycobacterium tuberculosis	Probable cytochrome P450 141 Cyp141	0.0027	0.0009	0.0009
Schistosoma mansoni	dihydrofolate reductase	0.463	1	1
Echinococcus multilocularis	dihydrofolate reductase	0.463	1	1
Mycobacterium tuberculosis	Probable cytochrome P450 125 Cyp125	0.0027	0.0009	0.0009
Mycobacterium tuberculosis	Probable cytochrome P450 139 Cyp139	0.0027	0.0009	0.0009
Loa Loa (eye worm)	cytochrome P450	0.0027	0.0009	0.0009
Echinococcus multilocularis	Dipeptidyl peptidase 9	0.007	0.0102	0.0102
Echinococcus granulosus	Dipeptidyl peptidase 9	0.007	0.0102	0.0102
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0047	0.0051	0.0042
Mycobacterium tuberculosis	Probable cytochrome P450 monooxygenase 142 Cyp142	0.0027	0.0009	0.0009
Brugia malayi	Serine carboxypeptidase S28 family protein	0.0025	0.0003	0.0003
Schistosoma mansoni	subfamily S9B unassigned peptidase (S09 family)	0.0209	0.0404	0.0404
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.249	0.5355	1
Trypanosoma brucei	cytochrome P450, putative	0.0047	0.0051	0.0078
Echinococcus granulosus	Lysosomal Pro X carboxypeptidase	0.0025	0.0003	0.0003
Mycobacterium tuberculosis	Probable cytochrome P450 138 Cyp138	0.0027	0.0009	0.0009
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0025	0.0003	0.0055
Schistosoma mansoni	bifunctional dihydrofolate reductase-thymidylate synthase	0.0541	0.1124	0.1124
Leishmania major	cytochrome p450-like protein	0.0027	0.0009	0.0016
Giardia lamblia	Thymus-specific serine protease precursor	0.0025	0.0003	0.5
Brugia malayi	hypothetical protein	0.0257	0.0508	0.0508
Brugia malayi	Serine protease Z688.6 precursor	0.0025	0.0003	0.0003
Mycobacterium tuberculosis	Possible cytochrome P450 135A1 Cyp135A1	0.0027	0.0009	0.0009
Mycobacterium tuberculosis	Probable cytochrome P450 136 Cyp136	0.0027	0.0009	0.0009
Brugia malayi	prolyl oligopeptidase family protein	0.007	0.0102	0.0102
Leishmania major	lanosterol 14-alpha-demethylase, putative	0.0027	0.0009	0.0016
Trypanosoma brucei	Dipeptidyl-peptidase 8-like, putative	0.007	0.0102	0.0175
Giardia lamblia	Serine peptidase, putative	0.0025	0.0003	0.5
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.249	0.5355	1
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0025	0.0003	0.0055
Brugia malayi	hypothetical protein	0.0054	0.0066	0.0066
Echinococcus granulosus	cytochrome P450 2K1	0.0027	0.0009	0.0009
Echinococcus granulosus	dihydrofolate reductase	0.463	1	1
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0025	0.0003	0.0055
Trypanosoma cruzi	cytochrome P450, putative	0.0047	0.0051	0.009
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0003	0.0003
Mycobacterium tuberculosis	Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase)	0.463	1	1
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0025	0.0003	0.0055
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0003	0.0003
Echinococcus multilocularis	thymidylate synthase	0.0541	0.1124	0.1124
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0003	0.0003
Loa Loa (eye worm)	cytochrome P450 family protein	0.0047	0.0051	0.0051
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0025	0.0003	0.0055
Mycobacterium tuberculosis	Possible cytochrome P450 135B1 Cyp135B1	0.0027	0.0009	0.0009
Schistosoma mansoni	cytochrome P450	0.0027	0.0009	0.0009
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0025	0.0003	0.0055
Mycobacterium ulcerans	dihydrofolate reductase DfrA	0.463	1	1
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.249	0.5355	1
Trypanosoma cruzi	Lanosterol 14-alpha demethylase	0.0027	0.0009	0.0011
Brugia malayi	Cytochrome P450 family protein	0.009	0.0146	0.0146
Schistosoma mansoni	family S28 unassigned peptidase (S28 family)	0.0456	0.094	0.094
Mycobacterium tuberculosis	Hypothetical protein	0.0257	0.0508	0.0508
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.249	0.5355	1
Entamoeba histolytica	serine carboxypeptidase (S28) family protein	0.0025	0.0003	1
Trypanosoma cruzi	dipeptidyl-peptidase 8-like serine peptidase	0.007	0.0102	0.0186
Brugia malayi	Cytochrome P450 family protein	0.0047	0.0051	0.0051
Echinococcus multilocularis	Lysosomal Pro X carboxypeptidase	0.0025	0.0003	0.0003
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0025	0.0003	0.0055
Mycobacterium tuberculosis	Probable thymidylate synthase ThyA (ts) (TSASE)	0.0541	0.1124	0.1124
Onchocerca volvulus		0.0541	0.1124	1
Schistosoma mansoni	hypothetical protein	0.0027	0.0009	0.0009
Brugia malayi	Cytochrome P450 family protein	0.0047	0.0051	0.0051
Loa Loa (eye worm)	dihydrofolate reductase	0.463	1	1
Trypanosoma cruzi	Lanosterol 14-alpha demethylase	0.0027	0.0009	0.0011
Brugia malayi	Serine protease Z688.6 precursor	0.0025	0.0003	0.0003
Trichomonas vaginalis	lysosomal pro-X carboxypeptidase, putative	0.0025	0.0003	0.0055
Mycobacterium tuberculosis	Probable cytochrome P450 132 Cyp132	0.0027	0.0009	0.0009
Mycobacterium tuberculosis	Possible cytochrome P450 126 Cyp126	0.0027	0.0009	0.0009
Entamoeba histolytica	serine carboxypeptidase (S28) family protein	0.0025	0.0003	1
Loa Loa (eye worm)	cytochrome P450 family protein	0.0047	0.0051	0.0051
Mycobacterium tuberculosis	Probable cytochrome P450 128 Cyp128	0.0027	0.0009	0.0009
Mycobacterium leprae	PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE)	0.0541	0.1124	0.1116
Mycobacterium tuberculosis	Probable cytochrome P450 123 Cyp123	0.0027	0.0009	0.0009
Loa Loa (eye worm)	thymidylate synthase	0.0541	0.1124	0.1124
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.249	0.5355	1
Mycobacterium tuberculosis	Probable cytochrome P450 143 Cyp143	0.0027	0.0009	0.0009
Trypanosoma brucei	serine peptidase, Clan SC, Family S9B	0.007	0.0102	0.0175
Trichomonas vaginalis	prolylcarboxypeptidase, putative	0.0025	0.0003	0.0055
Echinococcus granulosus	dipeptidyl aminopeptidaseprotein	0.0209	0.0404	0.0404
Mycobacterium tuberculosis	Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM)	0.0027	0.0009	0.0009
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0025	0.0003	0.0055
Echinococcus multilocularis		0.0027	0.0009	0.0009
Trichomonas vaginalis	prolylcarboxypeptidase, putative	0.0025	0.0003	0.0055
Leishmania major	dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B	0.007	0.0102	0.0191
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0025	0.0003	0.0055
Leishmania major	dihydrofolate reductase-thymidylate synthase	0.249	0.5355	1
Trypanosoma cruzi	cytochrome P450, putative	0.0047	0.0051	0.009
Brugia malayi	cytochrome P450	0.0027	0.0009	0.0009
Trichomonas vaginalis	conserved hypothetical protein	0.0025	0.0003	0.0055
Mycobacterium leprae	DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE)	0.463	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0257	0.0508	1
Schistosoma mansoni	lysosomal Pro-Xaa carboxypeptidase (S28 family)	0.0025	0.0003	0.0003
Onchocerca volvulus	Dipeptidyl peptidase family member 1 homolog	0.0209	0.0404	0.3591
Loa Loa (eye worm)	CYP4Cod1	0.0047	0.0051	0.0051
Mycobacterium tuberculosis	Probable cytochrome P450 140 Cyp140	0.0027	0.0009	0.0009

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.23 uM	Inhibitory activity against human recombinant Dipeptidyl-peptidase IV	ChEMBL.	15012982
IC50 (binding)	= 0.23 uM	Inhibitory activity against human recombinant Dipeptidyl-peptidase IV	ChEMBL.	15012982
IC50 (binding)	= 0.99 uM	Inhibitory activity of the compound against human quiescent cell proline dipeptidase	ChEMBL.	15012982
IC50 (binding)	= 0.99 uM	Inhibitory activity of the compound against human quiescent cell proline dipeptidase	ChEMBL.	15012982
IC50 (binding)	= 59 uM	Inhibitory activity against human prolylendopeptidase	ChEMBL.	15012982
IC50 (binding)	= 59 uM	Inhibitory activity against human prolylendopeptidase	ChEMBL.	15012982
IC50 (binding)	> 100 uM	Inhibitory activity against human aminopeptidase P	ChEMBL.	15012982

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: CHEMBL169812

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 290434