TDR Targets

Basic information

Technical information

TDR Targets ID: 1487688
Name: N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]- 5-oxo-1-(phenylmethyl)pyrrolidine-3-carboxami de
MW: 358.458 | Formula: C18H22N4O2S
H donors: 1 H acceptors: 4 LogP: 2.17 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: CC(Cc1nnc(s1)NC(=O)C1CC(=O)N(C1)Cc1ccccc1)C
InChi: 1S/C18H22N4O2S/c1-12(2)8-15-20-21-18(25-15)19-17(24)14-9-16(23)22(11-14)10-13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3,(H,19,21,24)
InChiKey: OTXSIUZAXHAUES-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

N-(5-isobutyl-1,3,4-thiadiazol-2-yl)-5-oxo-1-(phenylmethyl)pyrrolidine-3-carboxamide
N-(5-isobutyl-1,3,4-thiadiazol-2-yl)-5-oxo-1-(phenylmethyl)-3-pyrrolidinecarboxamide
1-(benzyl)-N-(5-isobutyl-1,3,4-thiadiazol-2-yl)-5-keto-pyrrolidine-3-carboxamide

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	euchromatic histone-lysine N-methyltransferase 2	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Trichomonas vaginalis	set domain proteins, putative	Get druggable targets OG5_131470	All targets in OG5_131470
Onchocerca volvulus		Get druggable targets OG5_131470	All targets in OG5_131470
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	Get druggable targets OG5_131470	All targets in OG5_131470
Brugia malayi	Pre-SET motif family protein	Get druggable targets OG5_131470	All targets in OG5_131470

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
Trypanosoma brucei	serine peptidase, clan SB, family S8-like protein	0.0365	0.0138	0.5
Toxoplasma gondii	subtilisin SUB10	0.0365	0.0138	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.1654	0.169	0.2786
Echinococcus multilocularis	neuroendocrine convertase 2	0.5373	0.6172	0.7668
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0365	0.0138	0.0162
Plasmodium falciparum	subtilisin-like protease 3	0.0365	0.0138	0.5
Schistosoma mansoni	hypothetical protein	0.1654	0.169	0.1574
Trichomonas vaginalis	conserved hypothetical protein	0.1654	0.169	0.2786
Toxoplasma gondii	subtilisin SUB11	0.0365	0.0138	0.5
Schistosoma mansoni	subfamily S8B non-peptidase homologue (S08 family)	0.2019	0.213	0.2021
Plasmodium vivax	subtilisin-like protease 1	0.0365	0.0138	0.5
Echinococcus granulosus	Furin 1	0.2019	0.213	0.2021
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0365	0.0138	0.0162
Mycobacterium leprae	Possible secreted protease	0.0365	0.0138	0.5
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0365	0.0138	0.0162
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0365	0.0138	0.0162
Toxoplasma gondii	subtilisin SUB2	0.0365	0.0138	0.5
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.2019	0.213	0.353
Schistosoma mansoni	furin-1 (S08 family)	0.3719	0.4179	0.4097
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0365	0.0138	0.0162
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0365	0.0138	0.0162
Plasmodium vivax	subtilisin-like protease 2, putative	0.0365	0.0138	0.5
Toxoplasma gondii	subtilisin SUB7	0.0365	0.0138	0.5
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.2019	0.213	0.353
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0365	0.0138	0.0162
Echinococcus multilocularis	Furin 1	0.2019	0.213	0.2532
Toxoplasma gondii	subtilisin SUB12	0.0365	0.0138	0.5
Mycobacterium tuberculosis	Probable alanine and proline rich membrane-anchored mycosin MycP2 (serine protease) (subtilisin-like protease) (subtilase-like)	0.0365	0.0138	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.1654	0.169	0.2786
Brugia malayi	neuroendocrine convertase 1 precursor	0.5373	0.6172	0.6172
Mycobacterium tuberculosis	Probable membrane-anchored mycosin MycP3 (serine protease) (subtilisin-like protease) (subtilase-like) (mycosin-3)	0.0365	0.0138	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0365	0.0138	0.0162
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0365	0.0138	0.0162
Trichomonas vaginalis	hypothetical protein	0.1654	0.169	0.2786
Mycobacterium ulcerans	membrane-anchored serine protease (mycosin), MycP4	0.0365	0.0138	0.5
Echinococcus multilocularis	proprotein convertase subtilisin:kexin type 5	0.5197	0.5959	0.7397
Mycobacterium tuberculosis	Probable membrane-anchored mycosin MycP4 (serine protease) (subtilisin-like protease) (subtilase-like) (mycosin-4)	0.0365	0.0138	0.5
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0365	0.0138	0.0162
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0365	0.0138	0.0162
Trichomonas vaginalis	neuroendocrine convertase 2 precursor, putative	0.1654	0.169	0.2786
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.5197	0.5959	1
Brugia malayi	proprotein convertase 2	0.5373	0.6172	0.6172
Toxoplasma gondii	subtilisin SUB8	0.0365	0.0138	0.5
Schistosoma mansoni	subfamily S8B unassigned peptidase (S08 family)	0.8551	1	1
Mycobacterium leprae	PROBABLE PROLINE RICH MEMBRANE-ANCHORED MYCOSIN MYCP5 (SERINE PROTEASE) (SUBTILISIN-LIKE PROTEASE) (SUBTILASE-LIKE) (MYCOSIN-5)	0.0365	0.0138	0.5
Toxoplasma gondii	subtilisin SUB5	0.0365	0.0138	0.5
Mycobacterium ulcerans	membrane-anchored mycosin MycP3	0.0365	0.0138	0.5
Trypanosoma cruzi	subtilisin-like serine peptidase, putative	0.0365	0.0138	0.5
Mycobacterium leprae	PROBABLE MEMBRANE-ANCHORED MYCOSIN MYCP3 (SERINE PROTEASE) (SUBTILISIN-LIKE PROTEASE) (SUBTILASE-LIKE) (MYCOSIN-3)	0.0365	0.0138	0.5
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0365	0.0138	0.0162
Brugia malayi	Subtilase family protein	0.0365	0.0138	0.0138
Loa Loa (eye worm)	hypothetical protein	0.8551	1	1
Trichomonas vaginalis	leucine-rich repeat protein, BspA family	0.1654	0.169	0.2786
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.2019	0.213	0.353
Plasmodium falciparum	subtilisin-like protease 1	0.0365	0.0138	0.5
Brugia malayi	celfurPC protein	0.6897	0.8007	0.8007
Echinococcus granulosus	furin	0.8551	1	1
Loa Loa (eye worm)	subtilase	0.0365	0.0138	0.0138
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0365	0.0138	0.0162
Trichomonas vaginalis	conserved hypothetical protein	0.1654	0.169	0.2786
Onchocerca volvulus		0.0365	0.0138	1
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0365	0.0138	0.0162
Brugia malayi	Hypothetical subtilase-type proteinase F21H12.6 in chromosome II	0.0365	0.0138	0.0138
Trichomonas vaginalis	conserved hypothetical protein	0.1654	0.169	0.2786
Trypanosoma brucei	subtilisin peptidase	0.0365	0.0138	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.1654	0.169	0.2786
Trichomonas vaginalis	conserved hypothetical protein	0.0365	0.0138	0.0162
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.2019	0.213	0.353
Toxoplasma gondii	subtilisin SUB4	0.0365	0.0138	0.5
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0365	0.0138	0.0162
Mycobacterium tuberculosis	Probable proline rich membrane-anchored mycosin MycP5 (serine protease) (subtilisin-like protease) (subtilase-like) (mycosin-5)	0.0365	0.0138	0.5
Echinococcus granulosus	neuroendocrine convertase 2	0.5373	0.6172	0.6118
Giardia lamblia	High cysteine membrane protein Group 2	0.3177	0.3526	1
Toxoplasma gondii	subtilisin SUB6	0.0365	0.0138	0.5
Plasmodium vivax	subtilisin-like serine protease, putative	0.0365	0.0138	0.5
Mycobacterium ulcerans	proline rich membrane-anchored mycosin MycP5	0.0365	0.0138	0.5
Leishmania major	subtilisin-like serine peptidase	0.0365	0.0138	0.5
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0365	0.0138	0.0162
Trichomonas vaginalis	conserved hypothetical protein	0.1654	0.169	0.2786
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0365	0.0138	0.0162
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0365	0.0138	0.0162
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0365	0.0138	0.0162
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0365	0.0138	0.0162
Loa Loa (eye worm)	hypothetical protein	0.0365	0.0138	0.0138
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0365	0.0138	0.0162
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0365	0.0138	0.0162
Echinococcus granulosus	proprotein convertase subtilisin:kexin type 5	0.5197	0.5959	0.5903
Trichomonas vaginalis	conserved hypothetical protein	0.1654	0.169	0.2786
Toxoplasma gondii	subtilisin SUB1	0.0365	0.0138	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.1654	0.169	0.2786
Brugia malayi	Membrane-bound transcription factor site-1 protease precursor	0.0365	0.0138	0.0138
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0365	0.0138	0.0162
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.2019	0.213	0.353
Trichomonas vaginalis	conserved hypothetical protein	0.1654	0.169	0.2786
Loa Loa (eye worm)	proprotein convertase 2	0.2019	0.213	0.213
Plasmodium falciparum	subtilisin-like protease 2	0.0365	0.0138	0.5
Trypanosoma cruzi	subtilisin-like serine peptidase, putative	0.0365	0.0138	0.5
Loa Loa (eye worm)	endoprotease bli-4	0.8551	1	1
Trichomonas vaginalis	proprotein convertase subtilisin/kexin type, putative	0.1654	0.169	0.2786
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.2019	0.213	0.353
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0365	0.0138	0.0162
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.5197	0.5959	1
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0365	0.0138	0.0162
Trichomonas vaginalis	conserved hypothetical protein	0.0365	0.0138	0.0162
Trichomonas vaginalis	conserved hypothetical protein	0.0365	0.0138	0.0162
Trichomonas vaginalis	conserved hypothetical protein	0.0365	0.0138	0.0162
Trypanosoma cruzi	subtilisin peptidase	0.0365	0.0138	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.1654	0.169	0.2786
Echinococcus multilocularis		0.6897	0.8007	1
Loa Loa (eye worm)	hypothetical protein	0.3354	0.3738	0.3738
Trypanosoma cruzi	serine peptidase, clan SB, family S8-like protein	0.0365	0.0138	0.5
Toxoplasma gondii	subtilisin SUB9	0.0365	0.0138	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	19.9526 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404]	ChEMBL.	No reference
Potency (functional)	28.1838 uM	PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	35.4813 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860]	ChEMBL.	No reference
Potency (functional)	70.7946 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

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: CHEMBL1702832

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 1487688