TDR Targets

Basic information

Technical information

TDR Targets ID: 1349822
Name: SMR000250009
MW: 548.607 | Formula: C29H28N2O7S
H donors: 1 H acceptors: 3 LogP: 5.7 Rotable bonds: 12
Rule of 5 violations (Lipinski): 2
SMILES: COc1cc(C(=O)OCC(=O)c2cc(n(c2C)c2ccc(cc2)OC)C)c(cc1OC)NC(=O)c1cccs1
InChi: 1S/C29H28N2O7S/c1-17-13-21(18(2)31(17)19-8-10-20(35-3)11-9-19)24(32)16-38-29(34)22-14-25(36-4)26(37-5)15-23(22)30-28(33)27-7-6-12-39-27/h6-15H,16H2,1-5H3,(H,30,33)
InChiKey: ZNCVHNVZWCAMJL-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

T5276793
MLS000335251

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	geminin, DNA replication inhibitor	Starlite/ChEMBL	No references
Homo sapiens	hydroxyprostaglandin dehydrogenase 15-(NAD)	Starlite/ChEMBL	No 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
Plasmodium falciparum	steroid dehydrogenase, putative	hydroxyprostaglandin dehydrogenase 15-(NAD)	266 aa	216 aa	22.2 %
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
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0182	0.8543	0.8543
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0086	0.2498	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0086	0.2498	0.2498
Leishmania major	cathepsin L-like protease	0.0086	0.2498	1
Echinococcus multilocularis	cysteine protease	0.0086	0.2498	0.2498
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0182	0.8543	0.8543
Brugia malayi	Cathepsin L-like precursor	0.0086	0.2498	0.2924
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0086	0.2498	0.2198
Onchocerca volvulus		0.0086	0.2498	1
Brugia malayi	cathepsin L-like precursor	0.0059	0.0795	0.093
Leishmania major	cathepsin L-like protease	0.0086	0.2498	1
Loa Loa (eye worm)	cysteine protease	0.0086	0.2498	0.2198
Brugia malayi	Cathepsin L-like precursor	0.0086	0.2498	0.2924
Toxoplasma gondii	cathepsin CPL	0.0086	0.2498	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0086	0.2498	0.2498
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0086	0.2498	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0086	0.2498	1
Onchocerca volvulus		0.0086	0.2498	1
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0059	0.0795	0.093
Leishmania major	cathepsin L-like protease	0.0086	0.2498	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0086	0.2498	1
Plasmodium vivax	vivapain-2	0.0086	0.2498	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0086	0.2498	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0086	0.2498	1
Echinococcus multilocularis	geminin	0.0205	1	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0182	0.8543	0.8543
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.007	0.1466	0.1466
Onchocerca volvulus		0.0086	0.2498	1
Leishmania major	cathepsin L-like protease	0.0086	0.2498	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0086	0.2498	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0086	0.2498	0.2924
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0086	0.2498	0.2498
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0086	0.2498	0.2498
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0086	0.2498	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0086	0.2498	0.2498
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0086	0.2498	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0086	0.2498	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.007	0.1466	0.5868
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0086	0.2498	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0086	0.2498	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0059	0.0795	0.0795
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0086	0.2498	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0086	0.2498	0.2498
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0086	0.2498	1
Brugia malayi	Cathepsin L-like precursor	0.0086	0.2498	0.2924
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0059	0.0795	0.093
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0086	0.2498	1
Brugia malayi	Cathepsin L-like precursor	0.0086	0.2498	0.2924
Loa Loa (eye worm)	fibroinase	0.0086	0.2498	0.2198
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0086	0.2498	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0086	0.2498	1
Onchocerca volvulus		0.0086	0.2498	1
Onchocerca volvulus	Cathepsin F homolog	0.0086	0.2498	1
Giardia lamblia	Cathepsin B precursor	0.007	0.1466	0.5
Brugia malayi	Cathepsin L-like precursor	0.0059	0.0795	0.093
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0086	0.2498	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0086	0.2498	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0086	0.2498	1
Entamoeba histolytica	cysteine proteinase, putative	0.0059	0.0795	0.3182
Onchocerca volvulus		0.0086	0.2498	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0086	0.2498	0.2498
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0086	0.2498	1
Leishmania major	cysteine peptidase A (CPA)	0.0086	0.2498	1
Onchocerca volvulus	Cathepsin L homolog	0.0086	0.2498	1
Loa Loa (eye worm)	ctsf protein	0.0086	0.2498	0.2198
Loa Loa (eye worm)	cathepsin B	0.007	0.1466	0.0866
Schistosoma mansoni	cathepsin F (C01 family)	0.0086	0.2498	0.2498
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0086	0.2498	1
Echinococcus multilocularis	cathepsin b	0.0182	0.8543	0.8543
Brugia malayi	cathepsin B-like cysteine proteinase	0.0182	0.8543	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0059	0.0795	0.3182
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0182	0.8543	0.8543
Schistosoma mansoni	hypothetical protein	0.0205	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0086	0.2498	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0059	0.0795	0.3182
Leishmania major	cathepsin L-like protease	0.0086	0.2498	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0086	0.2498	0.2198
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0086	0.2498	1
Brugia malayi	Papain family cysteine protease containing protein	0.0086	0.2498	0.2924
Loa Loa (eye worm)	hypothetical protein	0.0086	0.2498	0.2198
Echinococcus granulosus	cathepsin l1	0.0086	0.2498	0.2498
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0086	0.2498	1
Echinococcus multilocularis	cathepsin b	0.0182	0.8543	0.8543
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0086	0.2498	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0086	0.2498	1
Entamoeba histolytica	cysteine proteinase, putative	0.0086	0.2498	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0086	0.2498	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0086	0.2498	0.2924
Loa Loa (eye worm)	hypothetical protein	0.0182	0.8543	1
Schistosoma mansoni	hypothetical protein	0.0205	1	1
Plasmodium vivax	vivapain-2	0.0086	0.2498	1
Entamoeba histolytica	cysteine protease, putative	0.0086	0.2498	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0086	0.2498	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0086	0.2498	1
Giardia lamblia	Cathepsin B precursor	0.007	0.1466	0.5
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0086	0.2498	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.007	0.1466	0.1716
Leishmania major	cathepsin L-like protease	0.0086	0.2498	1
Echinococcus granulosus	cathepsin b	0.0182	0.8543	0.8543
Trypanosoma cruzi	cysteine peptidase, putative	0.0086	0.2498	0.2924
Onchocerca volvulus	Cathepsin L homolog	0.0086	0.2498	1
Echinococcus granulosus	cathepsin l1	0.0059	0.0795	0.0795
Onchocerca volvulus		0.0086	0.2498	1
Entamoeba histolytica	cysteine proteinase, putative	0.0086	0.2498	1
Leishmania major	cathepsin L-like protease	0.0086	0.2498	1
Trypanosoma cruzi	cruzipain precursor, putative	0.0086	0.2498	0.2924
Brugia malayi	Cathepsin L-like precursor	0.0059	0.0795	0.093
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0086	0.2498	1
Leishmania major	cathepsin L-like protease	0.0086	0.2498	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0086	0.2498	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0182	0.8543	1
Onchocerca volvulus		0.0086	0.2498	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0086	0.2498	0.2924
Trypanosoma brucei	cysteine peptidase C (CPC)	0.007	0.1466	0.5868
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0086	0.2498	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0086	0.2498	1
Brugia malayi	Cathepsin L-like precursor	0.0086	0.2498	0.2924
Brugia malayi	Cathepsin L-like precursor	0.0086	0.2498	0.2924
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0086	0.2498	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0086	0.2498	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0086	0.2498	1
Echinococcus multilocularis	cysteine protease	0.0086	0.2498	0.2498
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0086	0.2498	1
Giardia lamblia	Cathepsin B precursor	0.007	0.1466	0.5
Echinococcus granulosus	cathepsin b	0.0182	0.8543	0.8543

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.082 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	2.6169 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)	4.1475 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)	= 19.9526 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]	ChEMBL.	No reference
Potency (functional)	= 28.1838 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]	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. 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)	31.6228 uM	PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 39.8107 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	75.6863 uM	PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	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: CHEMBL1489499

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 1349822