TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 511.61 | Formula: C28H37N3O6
H donors: 4 H acceptors: 3 LogP: 4.43 Rotable bonds: 13
Rule of 5 violations (Lipinski): 2
SMILES: COc1cc(/C=C/C(=O)Nc2ccc(cc2)NC(=O)[C@H]([C@@H](CC2CCCCC2)N)O)cc(c1OC)OC
InChi: 1S/C28H37N3O6/c1-35-23-16-19(17-24(36-2)27(23)37-3)9-14-25(32)30-20-10-12-21(13-11-20)31-28(34)26(33)22(29)15-18-7-5-4-6-8-18/h9-14,16-18,22,26,33H,4-8,15,29H2,1-3H3,(H,30,32)(H,31,34)/b14-9+/t22-,26+/m1/s1
InChiKey: DZCLXCJXXAQLFM-PEDYAIFJSA-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	methionyl aminopeptidase 2	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Trypanosoma brucei	metallo-peptidase, Clan MG, Family M24	Get druggable targets OG5_127231	All targets in OG5_127231
Plasmodium knowlesi	methionine aminopeptidase 2, putative	Get druggable targets OG5_127231	All targets in OG5_127231
Plasmodium falciparum	methionine aminopeptidase 2	Get druggable targets OG5_127231	All targets in OG5_127231
Schistosoma japonicum	ko:K01265 methionyl aminopeptidase [EC3.4.11.18], putative	Get druggable targets OG5_127231	All targets in OG5_127231
Neospora caninum	hypothetical protein	Get druggable targets OG5_127231	All targets in OG5_127231
Trypanosoma cruzi	metallo-peptidase, Clan MG, Family M24	Get druggable targets OG5_127231	All targets in OG5_127231
Candida albicans	methionine aminopeptidase	Get druggable targets OG5_127231	All targets in OG5_127231
Leishmania mexicana	methionine aminopeptidase 2, putative	Get druggable targets OG5_127231	All targets in OG5_127231
Theileria parva	methionine aminopeptidase, type II, putative	Get druggable targets OG5_127231	All targets in OG5_127231
Echinococcus multilocularis	methionyl aminopeptidase 2	Get druggable targets OG5_127231	All targets in OG5_127231
Trypanosoma brucei	methionine aminopeptidase 2, putative	Get druggable targets OG5_127231	All targets in OG5_127231
Cryptosporidium hominis	methionine aminopeptidase, type II	Get druggable targets OG5_127231	All targets in OG5_127231
Leishmania donovani	metallo-peptidase, Clan MG, Family M24	Get druggable targets OG5_127231	All targets in OG5_127231
Brugia malayi	initiation factor 2-associated protein.	Get druggable targets OG5_127231	All targets in OG5_127231
Plasmodium berghei	methionine aminopeptidase 2, putative	Get druggable targets OG5_127231	All targets in OG5_127231
Leishmania braziliensis	methionine aminopeptidase 2, putative	Get druggable targets OG5_127231	All targets in OG5_127231
Trichomonas vaginalis	Clan MG, familly M24, aminopeptidase P-like metallopeptidase	Get druggable targets OG5_127231	All targets in OG5_127231
Schistosoma mansoni	methionyl aminopeptidase 2 (M24 family)	Get druggable targets OG5_127231	All targets in OG5_127231
Plasmodium yoelii	methionine aminopeptidase, type II, putative	Get druggable targets OG5_127231	All targets in OG5_127231
Candida albicans	methionine aminopeptidase	Get druggable targets OG5_127231	All targets in OG5_127231
Trypanosoma congolense	metallo-peptidase, Clan MG, Family M24	Get druggable targets OG5_127231	All targets in OG5_127231
Entamoeba histolytica	methionine aminopeptidase, putative	Get druggable targets OG5_127231	All targets in OG5_127231
Loa Loa (eye worm)	initiation factor 2-associated protein	Get druggable targets OG5_127231	All targets in OG5_127231
Echinococcus granulosus	methionyl aminopeptidase 2	Get druggable targets OG5_127231	All targets in OG5_127231
Toxoplasma gondii	methionine aminopeptidase 2, putative	Get druggable targets OG5_127231	All targets in OG5_127231
Leishmania infantum	methionine aminopeptidase 2, putative	Get druggable targets OG5_127231	All targets in OG5_127231
Trichomonas vaginalis	Clan MG, familly M24, aminopeptidase P-like metallopeptidase	Get druggable targets OG5_127231	All targets in OG5_127231
Trypanosoma cruzi	metallo-peptidase, Clan MG, Family M24	Get druggable targets OG5_127231	All targets in OG5_127231
Trypanosoma brucei gambiense	methionine aminopeptidase 2, putative,metallo- peptidase, Clan MG, Family M24	Get druggable targets OG5_127231	All targets in OG5_127231
Plasmodium vivax	methionine aminopeptidase 2, putative	Get druggable targets OG5_127231	All targets in OG5_127231
Trichomonas vaginalis	Clan MG, familly M24, aminopeptidase P-like metallopeptidase	Get druggable targets OG5_127231	All targets in OG5_127231
Cryptosporidium parvum	methionine aminopeptidase, type II, putative , an1 domain	Get druggable targets OG5_127231	All targets in OG5_127231
Babesia bovis	methionine aminopeptidase, type II family protein	Get druggable targets OG5_127231	All targets in OG5_127231
Giardia lamblia	Methionine aminopeptidase	Get druggable targets OG5_127231	All targets in OG5_127231
Trichomonas vaginalis	Clan MG, familly M24, aminopeptidase P-like metallopeptidase	Get druggable targets OG5_127231	All targets in OG5_127231
Onchocerca volvulus	Methionine aminopeptidase 2 homolog	Get druggable targets OG5_127231	All targets in OG5_127231
Leishmania major	methionine aminopeptidase 2, putative	Get druggable targets OG5_127231	All targets in OG5_127231

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0768	0.4908	0.9051
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0357	0.1723	0.3511
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0202	0.0528	0.1076
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0357	0.1723	0.1723
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0308	0.1344	0.2738
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0615	0.3727	0.6931
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0271	0.1059	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0357	0.1723	0.3511
Echinococcus multilocularis	inhibitor of apoptosis protein	0.0834	0.5423	0.5423
Echinococcus multilocularis	phosphatidylinositol 4,5 bisphosphate 3 kinase	0.1425	1	1
Echinococcus granulosus	baculoviral IAP repeat containing protein	0.0834	0.5423	0.5423
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0534	0.3097	0.6311
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0271	0.1059	0.2157
Echinococcus multilocularis	phosphatidylinositol 4 phosphate 3 kinase C2	0.0505	0.2871	0.2871
Giardia lamblia	GTOR	0.0357	0.1723	0.8653
Trypanosoma cruzi	target of rapamycin kinase 3	0.0288	0.1195	0.2434
Echinococcus multilocularis	baculoviral IAP repeat containing protein	0.0834	0.5423	0.5423
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0239	0.0814	0.1658
Loa Loa (eye worm)	hypothetical protein	0.0255	0.0935	0.106
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0357	0.1723	0.3511
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0357	0.1723	0.1723
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0246	0.087	0.1772
Trichomonas vaginalis	PIKK family atypical protein kinase	0.022	0.0664	0.1354
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0288	0.1195	0.6934
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0357	0.1723	1
Loa Loa (eye worm)	hypothetical protein	0.0263	0.0996	0.113
Schistosoma mansoni	inhibitor of apoptosis (iap) domain family member	0.0834	0.5423	0.5423
Entamoeba histolytica	hypothetical protein	0.0615	0.3727	0.6931
Loa Loa (eye worm)	phosphatidylinositol 3	0.0227	0.0722	0.0819
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0271	0.1061	0.2161
Trichomonas vaginalis	PIKK family atypical protein kinase	0.022	0.0664	0.1354
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0271	0.1061	0.2161
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0161	0.0207	0.1204
Echinococcus granulosus	caspase 2	0.0255	0.0935	0.0935
Echinococcus granulosus	phosphatidylinositol 4 phosphate 3 kinase C2	0.0505	0.2871	0.2871
Trichomonas vaginalis	phopsphatidylinositol 3-kinase, drosophila, putative	0.0768	0.4908	1
Echinococcus granulosus	apoptotic protease activating factor 1	0.0255	0.0935	0.0935
Schistosoma mansoni	inhibitor of apoptosis protein	0.0834	0.5423	0.5423
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0288	0.1193	0.243
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0505	0.2871	0.5295
Echinococcus multilocularis	caspase 2	0.0255	0.0935	0.0935
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0768	0.4908	1
Schistosoma mansoni	hypothetical protein	0.0255	0.0935	0.0935
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0288	0.1193	0.243
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0222	0.068	0.1385
Entamoeba histolytica	phosphatidylinositol 3-kinase 1, putative	0.0724	0.457	0.912
Trypanosoma brucei	phosphatidylinositol 3-kinase tor, putative	0.018	0.0357	0.207
Loa Loa (eye worm)	hypothetical protein	0.0505	0.2871	0.3256
Loa Loa (eye worm)	hypothetical protein	0.0255	0.0935	0.106
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0768	0.4908	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0271	0.1059	0.2157
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0202	0.0528	0.1076
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0222	0.068	0.1385
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0271	0.1061	0.1061
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0357	0.1723	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0271	0.1059	0.2157
Loa Loa (eye worm)	hypothetical protein	0.0834	0.5423	0.6149
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.0288	0.1195	0.6934
Onchocerca volvulus	Deterin homolog	0.0834	0.5423	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0222	0.068	0.1385
Loa Loa (eye worm)	hypothetical protein	0.0834	0.5423	0.6149
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit gamma, putative	0.0768	0.4908	1
Brugia malayi	phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative	0.0657	0.4052	0.7472
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0768	0.4908	1
Loa Loa (eye worm)	phosphatidylinositol 3	0.1272	0.8819	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0271	0.1059	0.2157
Loa Loa (eye worm)	phosphatidylinositol 3	0.0357	0.1723	0.1954
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0227	0.0722	0.1471
Schistosoma mansoni	hypothetical protein	0.0834	0.5423	0.5423
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0357	0.1723	0.3511
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.0357	0.1723	1
Onchocerca volvulus		0.0834	0.5423	1
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0357	0.1723	0.1723
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0203	0.053	0.1081
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0271	0.1061	0.2161
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0357	0.1723	0.3177
Echinococcus granulosus	inhibitor of apoptosis protein	0.0834	0.5423	0.5423
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0534	0.3097	0.6311
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.0357	0.1723	1
Trypanosoma cruzi	phosphatidylinositol 3-kinase vps34-like	0.0271	0.1061	0.2161
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0352	0.169	0.1637
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0271	0.1059	0.2157
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0203	0.053	0.1081
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0357	0.1723	0.1722
Giardia lamblia	Phosphoinositide-3-kinase, catalytic, alpha polypeptide	0.0382	0.1917	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0288	0.1193	0.243
Brugia malayi	Inhibitor of Apoptosis domain containing protein	0.0834	0.5423	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0203	0.053	0.1081
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0271	0.1059	0.2157
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.1425	1	1
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0768	0.4908	1
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0271	0.1061	0.6156
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0357	0.1723	0.3511
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0203	0.053	0.1081
Brugia malayi	Cell death protein 3 precursor	0.0255	0.0935	0.1724
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0288	0.1193	0.243
Brugia malayi	Inhibitor of Apoptosis domain containing protein	0.0834	0.5423	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0271	0.1061	0.1956
Schistosoma mansoni	caspase-7 (C14 family)	0.0255	0.0935	0.0935
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0357	0.1723	0.1722
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0288	0.1193	0.243
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0202	0.0528	0.1076
Brugia malayi	hypothetical protein	0.0255	0.0935	0.1724
Echinococcus multilocularis	apoptotic protease activating factor 1	0.0255	0.0935	0.0935
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0271	0.1059	0.2157

Activities

Activity type	Activity value	Assay description	Source	Reference
GI (functional)	= 96 %	In vitro anti-proliferative activity against human umbilical vein endothelial cells at 5 uM.	ChEMBL.	15149671
GI (functional)	= 96 %	In vitro anti-proliferative activity against human umbilical vein endothelial cells at 5 uM.	ChEMBL.	15149671
GI (functional)	> 98 %	In vitro anti-proliferative activity against human umbilical vein endothelial cells at 5 uM.	ChEMBL.	15149671
GI (functional)	> 98 %	In vitro anti-proliferative activity against human umbilical vein endothelial cells at 5 uM.	ChEMBL.	15149671
GI50 (functional)	= 0.67 uM	Anti-proliferative activity against human umbilical vein endothelial cells (HUVECs)	ChEMBL.	15149671
GI50 (functional)	= 0.67 uM	Anti-proliferative activity against human umbilical vein endothelial cells (HUVECs)	ChEMBL.	15149671
GI50 (functional)	= 2 uM	Anti-proliferative activity against human umbilical vein endothelial cells (HUVECs)	ChEMBL.	15149671
GI50 (functional)	= 2 uM	Anti-proliferative activity against human umbilical vein endothelial cells (HUVECs)	ChEMBL.	15149671
IC50 (binding)	= 177 nM	In vitro inhibition of human recombinant Methionine aminopeptidase 2.	ChEMBL.	15149671
IC50 (binding)	= 177 nM	In vitro inhibition of human recombinant Methionine aminopeptidase 2.	ChEMBL.	15149671
IC50 (binding)	= 2240 nM	In vitro inhibition of human recombinant Methionine aminopeptidase 2.	ChEMBL.	15149671
IC50 (binding)	= 2240 nM	In vitro inhibition of human recombinant Methionine aminopeptidase 2.	ChEMBL.	15149671

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: CHEMBL110672

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 178616