TDR Targets

Basic information

Technical information

TDR Targets ID: 1334331
Name: (7S)-3-[3-[[(Z)-2-methylbut-2-enoyl]amino]phe nyl]-8-(2-methylprop-2-enoyl)-1-oxa-2,8-diaza spiro[4.4]non-2-ene-7-carboxamide
MW: 410.466 | Formula: C22H26N4O4
H donors: 2 H acceptors: 3 LogP: 1.61 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: C/C=C(\C(=O)Nc1cccc(c1)C1=NOC2(C1)C[C@H](N(C2)C(=O)C(=C)C)C(=O)N)/C
InChi: 1S/C22H26N4O4/c1-5-14(4)20(28)24-16-8-6-7-15(9-16)17-10-22(30-25-17)11-18(19(23)27)26(12-22)21(29)13(2)3/h5-9,18H,2,10-12H2,1,3-4H3,(H2,23,27)(H,24,28)/b14-5-/t18-,22?/m0/s1
InChiKey: GAGOSNIDLBQNTC-IRIUDBJTSA-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

(7S)-3-[3-[[(Z)-2-methyl-1-oxobut-2-enyl]amino]phenyl]-8-(2-methyl-1-oxoprop-2-enyl)-1-oxa-2,8-diazaspiro[4.4]non-2-ene-7-carboxamide
(7S)-8-methacryloyl-3-[3-[[(Z)-2-methylbut-2-enoyl]amino]phenyl]-1-oxa-2,8-diazaspiro[4.4]non-2-ene-7-carboxamide
MLS000562033
SMR000390720

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	Niemann-Pick disease, type C1	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	ko:K07003 Niemann Pick type C1, putative	Get druggable targets OG5_128206	All targets in OG5_128206
Schistosoma japonicum	Niemann-Pick C1 protein precursor, putative	Get druggable targets OG5_128206	All targets in OG5_128206
Brugia malayi	Niemann-Pick C1 protein precursor	Get druggable targets OG5_128206	All targets in OG5_128206
Echinococcus multilocularis	expressed conserved protein	Get druggable targets OG5_128206	All targets in OG5_128206
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128206	All targets in OG5_128206
Echinococcus multilocularis	Niemann Pick C1 protein	Get druggable targets OG5_128206	All targets in OG5_128206
Candida albicans	potential membrane protein similar to S. cerevisiae NCR1 (YPL006W) and human NPC1 late endosomal protein involved in sterol home	Get druggable targets OG5_128206	All targets in OG5_128206
Echinococcus granulosus	Niemann Pick C1 protein	Get druggable targets OG5_128206	All targets in OG5_128206
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128206	All targets in OG5_128206
Echinococcus granulosus	Niemann Pick C1 protein	Get druggable targets OG5_128206	All targets in OG5_128206
Schistosoma mansoni	niemann-pick C1 (NPC1)	Get druggable targets OG5_128206	All targets in OG5_128206
Schistosoma japonicum	Niemann-Pick C1 protein precursor, putative	Get druggable targets OG5_128206	All targets in OG5_128206
Echinococcus multilocularis	Niemann Pick C1 protein	Get druggable targets OG5_128206	All targets in OG5_128206
Entamoeba histolytica	Niemann-Pick C1 protein, putative	Get druggable targets OG5_128206	All targets in OG5_128206
Echinococcus granulosus	expressed conserved protein	Get druggable targets OG5_128206	All targets in OG5_128206

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
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0055	0.1263	0.5
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0055	0.1263	0.0328
Brugia malayi	Papain family cysteine protease containing protein	0.0055	0.1263	0.1323
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0055	0.1263	0.1263
Trichomonas vaginalis	conserved hypothetical protein	0.0051	0.0967	0.5779
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0055	0.1263	0.7551
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0055	0.1263	0.7551
Plasmodium vivax	vivapain-2	0.0055	0.1263	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0055	0.1263	0.7551
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0967	0.1013
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0055	0.1263	0.7551
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0055	0.1263	0.7551
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0121	0.6263	0.6562
Onchocerca volvulus	Cathepsin L homolog	0.0055	0.1263	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0055	0.1263	0.7551
Schistosoma mansoni	hypothetical protein	0.0049	0.0827	0.0866
Brugia malayi	Cathepsin L-like precursor	0.0055	0.1263	0.1323
Brugia malayi	Cathepsin L-like precursor	0.0055	0.1263	0.1323
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.006	0.1673	1
Onchocerca volvulus		0.0055	0.1263	1
Toxoplasma gondii	cathepsin B	0.006	0.1673	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0055	0.1263	0.7551
Entamoeba histolytica	cysteine protease, putative	0.0055	0.1263	0.2063
Echinococcus multilocularis	protein dispatched 1	0.0058	0.1514	0.0606
Echinococcus granulosus	cathepsin b	0.0164	0.9545	0.9545
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0055	0.1263	0.7551
Brugia malayi	Cathepsin L-like precursor	0.0055	0.1263	0.1323
Loa Loa (eye worm)	hypothetical protein	0.0062	0.1839	0.1926
Trypanosoma cruzi	cysteine peptidase, putative	0.0055	0.1263	0.1323
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0055	0.1263	0.7551
Onchocerca volvulus		0.0055	0.1263	1
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0119	0.6123	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0055	0.1263	0.7551
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0055	0.1263	0.7551
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0055	0.1263	0.7551
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0051	0.0967	0.1013
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0164	0.9545	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.006	0.1673	0.1752
Onchocerca volvulus		0.0055	0.1263	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0055	0.1263	0.1323
Trypanosoma cruzi	cysteine peptidase, putative	0.0055	0.1263	0.1323
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0055	0.1263	0.5
Loa Loa (eye worm)	fibroinase	0.0055	0.1263	0.1323
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0055	0.1263	0.7551
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0055	0.1263	0.7551
Schistosoma mansoni	hypothetical protein	0.0049	0.0827	0.0866
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0055	0.1263	0.0328
Onchocerca volvulus		0.0055	0.1263	1
Echinococcus granulosus	cathepsin l1	0.0055	0.1263	0.1263
Echinococcus multilocularis	cysteine protease	0.0055	0.1263	0.0328
Echinococcus granulosus	cathepsin b	0.0164	0.9545	0.9545
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0055	0.1263	0.7551
Giardia lamblia	Cathepsin B precursor	0.006	0.1673	0.5
Schistosoma mansoni	hypothetical protein	0.0049	0.0827	0.0866
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0055	0.1263	0.7551
Schistosoma mansoni	hypothetical protein	0.0049	0.0827	0.0866
Onchocerca volvulus		0.0055	0.1263	1
Echinococcus granulosus	Niemann Pick C1 protein	0.0119	0.6123	0.6123
Onchocerca volvulus		0.0055	0.1263	1
Brugia malayi	Niemann-Pick C1 protein precursor	0.0119	0.6123	0.6415
Giardia lamblia	Cathepsin B precursor	0.006	0.1673	0.5
Onchocerca volvulus	Cathepsin L homolog	0.0055	0.1263	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0055	0.1263	0.7551
Brugia malayi	cathepsin B-like cysteine proteinase	0.0164	0.9545	1
Loa Loa (eye worm)	hypothetical protein	0.0164	0.9545	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0164	0.9545	1
Entamoeba histolytica	cysteine proteinase, putative	0.0055	0.1263	0.2063
Echinococcus multilocularis	cathepsin b	0.0164	0.9545	0.9497
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0055	0.1263	0.7551
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.006	0.1673	0.1752
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0055	0.1263	0.7551
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0055	0.1263	0.7551
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0055	0.1263	0.1323
Brugia malayi	CHE-14 protein	0.0051	0.0967	0.1013
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0164	0.9545	1
Echinococcus multilocularis	expressed conserved protein	0.0112	0.5576	0.5102
Entamoeba histolytica	cysteine proteinase, putative	0.0055	0.1263	0.2063
Echinococcus multilocularis	Niemann Pick C1 protein	0.0119	0.6123	0.5709
Echinococcus multilocularis	cathepsin L cysteine protease	0.0055	0.1263	0.0328
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0055	0.1263	0.7551
Giardia lamblia	Cathepsin B precursor	0.006	0.1673	0.5
Loa Loa (eye worm)	hypothetical protein	0.0055	0.1263	0.1323
Trypanosoma cruzi	cysteine peptidase, putative	0.0055	0.1263	0.1323
Echinococcus multilocularis	Niemann Pick C1 protein	0.017	1	1
Brugia malayi	Cathepsin L-like precursor	0.0055	0.1263	0.1323
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0164	0.9545	1
Loa Loa (eye worm)	cathepsin B	0.006	0.1673	0.1752
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0164	0.9545	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0055	0.1263	0.1323
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.006	0.1673	1
Schistosoma mansoni	patched 1	0.0051	0.0967	0.1013
Echinococcus multilocularis	cathepsin L cysteine protease	0.0055	0.1263	0.0328
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0055	0.1263	0.7551
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0055	0.1263	0.5
Trypanosoma brucei	cysteine peptidase C (CPC)	0.006	0.1673	1
Onchocerca volvulus	Cathepsin F homolog	0.0055	0.1263	1
Echinococcus multilocularis	cathepsin b	0.0164	0.9545	0.9497
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0055	0.1263	0.7551
Brugia malayi	Cathepsin L-like precursor	0.0055	0.1263	0.1323
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0055	0.1263	0.1263
Trypanosoma cruzi	cruzipain precursor, putative	0.0055	0.1263	0.1323
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0055	0.1263	0.7551
Echinococcus granulosus	sterol regulatory element binding protein	0.0051	0.0967	0.0967
Echinococcus multilocularis	cysteine protease	0.0055	0.1263	0.0328
Echinococcus granulosus	Protein patched homolog 1	0.0051	0.0967	0.0967
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0055	0.1263	0.1323
Loa Loa (eye worm)	hypothetical protein	0.0119	0.6123	0.6415
Loa Loa (eye worm)	ctsf protein	0.0055	0.1263	0.1323
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0055	0.1263	0.7551
Schistosoma mansoni	cathepsin F (C01 family)	0.0055	0.1263	0.1323
Brugia malayi	Cathepsin L-like precursor	0.0055	0.1263	0.1323
Loa Loa (eye worm)	cysteine protease	0.0055	0.1263	0.1323
Plasmodium vivax	vivapain-2	0.0055	0.1263	0.5
Echinococcus granulosus	expressed conserved protein	0.0112	0.5576	0.5576
Onchocerca volvulus		0.0055	0.1263	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 5.0119 um	PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (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

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: CHEMBL1423360

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 1334331