TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 472.575 | Formula: C29H32N2O4
H donors: 1 H acceptors: 2 LogP: 4.98 Rotable bonds: 11
Rule of 5 violations (Lipinski): 1
SMILES: O=C(N[C@@H]1CCC(=O)N(CC1)CC[C@@H](c1ccccc1)Oc1ccccc1)OCc1ccccc1
InChi: 1S/C29H32N2O4/c32-28-17-16-25(30-29(33)34-22-23-10-4-1-5-11-23)18-20-31(28)21-19-27(24-12-6-2-7-13-24)35-26-14-8-3-9-15-26/h1-15,25,27H,16-22H2,(H,30,33)/t25-,27+/m1/s1
InChiKey: DJCDCSGFXLFAIM-VPUSJEBWSA-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	geminin, DNA replication inhibitor	Starlite/ChEMBL	No references
Escherichia coli	penicillin-binding protein	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Mycobacterium tuberculosis	Possible penicillin-binding protein	Get druggable targets OG5_149948	All targets in OG5_149948

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X	geminin, DNA replication inhibitor	209 aa	176 aa	27.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	penicillin-binding protein, putative	0.0043	0.0413	0.5195
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0048	0.0593	0.0273
Loa Loa (eye worm)	cysteine protease	0.0048	0.0593	0.1315
Echinococcus granulosus	beta LACTamase domain containing family member	0.0043	0.0413	0.0589
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0053	0.0794	1
Giardia lamblia	Cathepsin B precursor	0.0053	0.0794	0.5
Brugia malayi	Papain family cysteine protease containing protein	0.0048	0.0593	0.1315
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0413	0.0915
Onchocerca volvulus		0.0043	0.0413	0.696
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0144	0.4509	0.6435
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0043	0.0413	0.0589
Leishmania major	cathepsin L-like protease	0.0048	0.0593	0.4724
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0593	0.1315
Schistosoma mansoni	cathepsin F (C01 family)	0.0048	0.0593	0.0846
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0048	0.0593	0.4724
Entamoeba histolytica	cysteine proteinase, putative	0.0048	0.0593	1
Toxoplasma gondii	cathepsin CPL	0.0048	0.0593	0.4724
Echinococcus multilocularis	cathepsin b	0.0144	0.4509	0.6212
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0048	0.0593	0.7465
Loa Loa (eye worm)	ctsf protein	0.0048	0.0593	0.1315
Onchocerca volvulus		0.0048	0.0593	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0048	0.0593	0.7465
Echinococcus granulosus	cathepsin l1	0.0048	0.0593	0.0846
Loa Loa (eye worm)	hypothetical protein	0.0144	0.4509	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0048	0.0593	0.0846
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0048	0.0593	0.4724
Giardia lamblia	Cathepsin B precursor	0.0053	0.0794	0.5
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0144	0.4509	0.6435
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0048	0.0593	0.7465
Onchocerca volvulus		0.0048	0.0593	1
Plasmodium vivax	vivapain-2	0.0048	0.0593	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0413	0.0915
Onchocerca volvulus		0.0043	0.0413	0.696
Onchocerca volvulus		0.0048	0.0593	1
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0043	0.0413	0.5
Mycobacterium leprae	Probable lipase LipE	0.0043	0.0413	0.5
Mycobacterium ulcerans	beta-lactamase	0.0043	0.0413	0.5
Toxoplasma gondii	cathepsin B	0.0053	0.0794	1
Leishmania major	cathepsin L-like protease	0.0048	0.0593	0.4724
Echinococcus multilocularis	cysteine protease	0.0048	0.0593	0.0273
Trypanosoma cruzi	cysteine peptidase, putative	0.0048	0.0593	0.1315
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0048	0.0593	0.5
Brugia malayi	Cathepsin L-like precursor	0.0048	0.0593	0.1315
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0048	0.0593	0.7465
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0048	0.0593	0.7465
Giardia lamblia	Cathepsin B precursor	0.0053	0.0794	0.5
Onchocerca volvulus	Cathepsin L homolog	0.0048	0.0593	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0048	0.0593	0.4724
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0048	0.0593	0.7465
Trypanosoma cruzi	cruzipain precursor, putative	0.0048	0.0593	0.1315
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0053	0.0794	0.1133
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0048	0.0593	0.4724
Echinococcus granulosus	geminin	0.0205	0.7007	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0048	0.0593	0.7465
Entamoeba histolytica	cysteine proteinase, putative	0.0048	0.0593	1
Echinococcus granulosus	cathepsin b	0.0144	0.4509	0.6435
Onchocerca volvulus		0.0048	0.0593	1
Brugia malayi	Cathepsin L-like precursor	0.0048	0.0593	0.1315
Brugia malayi	Cathepsin L-like precursor	0.0048	0.0593	0.1315
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0053	0.0794	1
Leishmania major	cathepsin L-like protease	0.0048	0.0593	0.4724
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0413	0.0915
Echinococcus multilocularis	cathepsin L cysteine protease	0.0048	0.0593	0.0273
Schistosoma mansoni	hypothetical protein	0.0205	0.7007	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.0413	0.5195
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0048	0.0593	0.7465
Entamoeba histolytica	cysteine protease, putative	0.0048	0.0593	1
Loa Loa (eye worm)	beta-lactamase	0.0043	0.0413	0.0915
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.0413	0.5195
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0048	0.0593	0.0846
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0043	0.0413	0.0915
Loa Loa (eye worm)	fibroinase	0.0048	0.0593	0.1315
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0413	0.0915
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0048	0.0593	0.7465
Trypanosoma cruzi	hypothetical protein, conserved	0.0043	0.0413	0.0915
Brugia malayi	beta-lactamase	0.0043	0.0413	0.0915
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0048	0.0593	0.7465
Loa Loa (eye worm)	cathepsin B	0.0053	0.0794	0.1761
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0048	0.0593	0.7465
Trypanosoma cruzi	cysteine peptidase, putative	0.0048	0.0593	0.1315
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0048	0.0593	0.7465
Trypanosoma cruzi	cysteine peptidase, putative	0.0048	0.0593	0.1315
Brugia malayi	Cathepsin L-like precursor	0.0048	0.0593	0.1315
Onchocerca volvulus		0.0043	0.0413	0.696
Trichomonas vaginalis	esterase, putative	0.0043	0.0413	0.5195
Mycobacterium leprae	conserved hypothetical protein	0.0043	0.0413	0.5
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.0413	0.5195
Onchocerca volvulus		0.0048	0.0593	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0048	0.0593	0.4724
Echinococcus multilocularis	cysteine protease	0.0048	0.0593	0.0273
Brugia malayi	Cathepsin L-like precursor	0.0048	0.0593	0.1315
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0053	0.0794	0.1761
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0144	0.4509	1
Echinococcus multilocularis	geminin	0.0205	0.7007	1
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0043	0.0413	0.0915
Onchocerca volvulus		0.0048	0.0593	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0048	0.0593	0.7465
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0048	0.0593	0.4724
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0048	0.0593	0.7465
Trypanosoma cruzi	cysteine peptidase, putative	0.0048	0.0593	0.1315
Brugia malayi	beta-lactamase family protein	0.0043	0.0413	0.0915
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0048	0.0593	0.7465
Schistosoma mansoni	hypothetical protein	0.0205	0.7007	1
Brugia malayi	beta-lactamase family protein	0.0043	0.0413	0.0915
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0048	0.0593	0.7465
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0048	0.0593	0.4724
Trypanosoma cruzi	hypothetical protein, conserved	0.0043	0.0413	0.0915
Trichomonas vaginalis	penicillin-binding protein, putative	0.0043	0.0413	0.5195
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0048	0.0593	0.7465
Leishmania major	cathepsin L-like protease	0.0048	0.0593	0.4724
Leishmania major	cathepsin L-like protease	0.0048	0.0593	0.4724
Echinococcus multilocularis	cathepsin L cysteine protease	0.0048	0.0593	0.0273
Plasmodium vivax	vivapain-2	0.0048	0.0593	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0048	0.0593	0.4724
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0048	0.0593	0.7465
Leishmania major	cathepsin L-like protease	0.0048	0.0593	0.4724
Leishmania major	cysteine peptidase A (CPA)	0.0048	0.0593	0.4724
Leishmania major	cathepsin L-like protease	0.0048	0.0593	0.4724
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0048	0.0593	0.7465
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0048	0.0593	0.7465
Brugia malayi	cathepsin B-like cysteine proteinase	0.0144	0.4509	1
Onchocerca volvulus	Cathepsin F homolog	0.0048	0.0593	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0048	0.0593	0.4724
Mycobacterium ulcerans	lipase LipD	0.0043	0.0413	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0048	0.0593	0.7465
Echinococcus multilocularis	cathepsin b	0.0144	0.4509	0.6212
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0043	0.0413	0.0589
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0048	0.0593	0.1315
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0048	0.0593	0.0273
Echinococcus granulosus	cathepsin b	0.0144	0.4509	0.6435
Mycobacterium ulcerans	esterase/lipase LipP	0.0043	0.0413	0.5
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0413	0.0915
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0048	0.0593	0.4724
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0048	0.0593	0.1315
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0048	0.0593	0.7465
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.0053	0.0794	1
Leishmania major	cathepsin L-like protease	0.0048	0.0593	0.4724
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0048	0.0593	0.7465
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0144	0.4509	0.6435
Onchocerca volvulus	Cathepsin L homolog	0.0048	0.0593	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0413	0.0915
Brugia malayi	Cathepsin L-like precursor	0.0048	0.0593	0.1315
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0048	0.0593	0.0846
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0048	0.0593	0.4724
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0048	0.0593	0.5
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0144	0.4509	0.6435
Mycobacterium ulcerans	hypothetical protein	0.0043	0.0413	0.5
Onchocerca volvulus		0.0048	0.0593	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0048	0.0593	0.7465
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0048	0.0593	0.7465
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0048	0.0593	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.4147 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	= 4.4668 um	PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]	ChEMBL.	No reference
Potency (functional)	8.1995 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	10.4179 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	25.9185 uM	PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125]	ChEMBL.	No reference
Potency (functional)	28.1838 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860]	ChEMBL.	No reference
Potency (functional)	28.1838 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	29.0929 uM	PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648]	ChEMBL.	No reference
Potency (functional)	39.8107 uM	PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	44.6684 uM	PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (binding)	= 50.1187 um	PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23

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: CHEMBL1394300

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 1286474