TDR Targets

Basic information

Technical information

TDR Targets ID: 900108
Name: 3-(9H-fluoren-9-ylmethoxycarbonylamino)propan oic acid
MW: 311.332 | Formula: C18H17NO4
H donors: 2 H acceptors: 3 LogP: 2.56 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: OC(=O)CCNC(=O)OCC1c2ccccc2c2c1cccc2
InChi: 1S/C18H17NO4/c20-17(21)9-10-19-18(22)23-11-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16/h1-8,16H,9-11H2,(H,19,22)(H,20,21)
InChiKey: LINBWYYLPWJQHE-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

3-[(9H-fluoren-9-ylmethoxy-oxomethyl)amino]propanoic acid
3-(9H-fluoren-9-ylmethoxycarbonylamino)propionic acid
ST5307350
Fmoc-beta-Ala-OH
Fmoc-beta-alanine
47587_FLUKA

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	lysine (K)-specific methyltransferase 2A	Starlite/ChEMBL	No references
Homo sapiens	GNAS complex locus	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Neospora caninum	Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a	Get druggable targets OG5_130642	All targets in OG5_130642
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	mixed-lineage leukemia protein mll	Get druggable targets OG5_130642	All targets in OG5_130642
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Toxoplasma gondii	histone lysine methyltransferase SET1	Get druggable targets OG5_130642	All targets in OG5_130642
Schistosoma japonicum	ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative	Get druggable targets OG5_130642	All targets in OG5_130642
Schistosoma japonicum	ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative	Get druggable targets OG5_131088	All targets in OG5_131088

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Schistosoma mansoni	GTP-binding protein alpha subunit gna	GNAS complex locus	394 aa	450 aa	28.7 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Mycobacterium ulcerans	hypothetical protein	0.0012	0.1191	0.5
Schistosoma mansoni	cercarial elastase (S01 family)	0.0012	0.1191	0.1191
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0542	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.7362	1
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0008	0.0542	1
Brugia malayi	CXXC zinc finger family protein	0.0035	0.4403	0.5396
Echinococcus multilocularis	transmembrane protease serine 3	0.0012	0.1191	0.0804
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0008	0.0542	1
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0012	0.1191	0.1191
Brugia malayi	Trypsin family protein	0.0012	0.1191	0.0397
Entamoeba histolytica	hypothetical protein	0.0004	0	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.7362	0.7362
Loa Loa (eye worm)	hypothetical protein	0.0012	0.1191	0.0367
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0542	1
Schistosoma mansoni	hypothetical protein	0.0012	0.1191	0.1191
Brugia malayi	hypothetical protein	0.0012	0.1191	0.0397
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0542	1
Loa Loa (eye worm)	hypothetical protein	0.0012	0.1191	0.0367
Schistosoma mansoni	cercarial elastase (S01 family)	0.0012	0.1191	0.1191
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0005	0.0127	0.0127
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0542	1
Loa Loa (eye worm)	hypothetical protein	0.0012	0.1191	0.0367
Schistosoma mansoni	cercarial elastase (S01 family)	0.0012	0.1191	0.1191
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.7362	0.7362
Loa Loa (eye worm)	hypothetical protein	0.0012	0.1191	0.0367
Echinococcus multilocularis	Peptidase S1 S6, chymotrypsin Hap	0.0012	0.1191	0.0804
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0542	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.7362	0.7362
Schistosoma mansoni	cpg binding protein	0.0037	0.4688	0.4688
Loa Loa (eye worm)	hypothetical protein	0.0012	0.1191	0.0367
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.7362	1
Echinococcus granulosus	enteropeptidase	0.0012	0.1191	0.0804
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0011	0.0956	0.0453
Schistosoma mansoni	cercarial elastase (S01 family)	0.0012	0.1191	0.1191
Schistosoma mansoni	cercarial elastase (S01 family)	0.0012	0.1191	0.1191
Schistosoma mansoni	cercarial elastase (S01 family)	0.0012	0.1191	0.1191
Schistosoma mansoni	cpg binding protein	0.0035	0.4403	0.4403
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0542	1
Brugia malayi	Chymotrypsin-like protease CTRL-1 precursor	0.0012	0.1191	0.0397
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0542	1
Brugia malayi	Trypsin family protein	0.0012	0.1191	0.0397
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0542	1
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0012	0.1191	0.1191
Echinococcus multilocularis	cpg binding protein	0.0037	0.4688	0.6015
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0009	0.0651	0.0651
Loa Loa (eye worm)	hypothetical protein	0.0012	0.1191	0.0367
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0542	1
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0542	1
Brugia malayi	Trypsin family protein	0.0012	0.1191	0.0397
Echinococcus granulosus	subfamily S1A unassigned peptidase S01 family	0.0012	0.1191	0.0804
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0066	0.8869	0.5
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.7362	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.0012	0.1191	0.1191
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0012	0.1191	0.1191
Echinococcus multilocularis	enteropeptidase	0.0012	0.1191	0.0804
Echinococcus multilocularis	subfamily S1A unassigned peptidase (S01 family)	0.0012	0.1191	0.0804
Brugia malayi	Trypsin family protein	0.0012	0.1191	0.0397
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0012	0.1191	0.1191
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0542	1
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0012	0.1191	0.1191
Schistosoma mansoni	cpg binding protein	0.0037	0.4688	0.4688
Echinococcus multilocularis	Mastin	0.0012	0.1191	0.0804
Schistosoma mansoni	hypothetical protein	0.0012	0.1191	0.1191
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0542	1
Onchocerca volvulus		0.0035	0.4403	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.0012	0.1191	0.1191
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.7362	1
Schistosoma mansoni	aminopeptidase PILS (M01 family)	0.0012	0.1191	0.1191
Plasmodium falciparum	zinc finger protein, putative	0.0004	0	0.5
Schistosoma mansoni	cercarial elastase (S01 family)	0.0012	0.1191	0.1191
Schistosoma mansoni	cercarial elastase (S01 family)	0.0012	0.1191	0.1191
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0012	0.1191	0.1191
Echinococcus granulosus	Peptidase S1 S6 chymotrypsin Hap	0.0012	0.1191	0.0804
Echinococcus granulosus	transmembrane protease serine 3	0.0012	0.1191	0.0804
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.7362	1
Echinococcus granulosus	cpg binding protein	0.0037	0.4688	0.6015
Schistosoma mansoni	cercarial elastase (S01 family)	0.0012	0.1191	0.1191
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0035	0.4403	0.5381
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0012	0.1191	0.1191
Loa Loa (eye worm)	hypothetical protein	0.0012	0.1191	0.0367
Trichomonas vaginalis	helicase, putative	0.0008	0.0542	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.7362	1
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0011	0.0956	0.0453
Echinococcus granulosus	Mastin	0.0012	0.1191	0.0804
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0542	1
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0542	1
Loa Loa (eye worm)	trypsin family protein	0.0012	0.1191	0.0367
Brugia malayi	Trypsin-like protease protein 5	0.0012	0.1191	0.0397
Echinococcus multilocularis	glycoprotein Antigen 5	0.0012	0.1191	0.0804
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0542	1
Echinococcus granulosus	glycoprotein Antigen 5	0.0012	0.1191	0.0804

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	> 53 uM	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for small molecule agonists of the CRF-binding protein and CRF-R2 receptor complex. (Class of assay: confirmatory)	ChEMBL.	No reference
IC50 (functional)	> 47.1 uM	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for small molecule antagonists of the CRF-binding protein and CRF-R2 receptor complex. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	5.0119 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)	= 15.8489 um	PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]	ChEMBL.	No reference
Potency (functional)	56.2341 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391]	ChEMBL.	No reference
Potency (functional)	58.4789 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of mutant isocitrate dehydrogenase 1 (IDH1): qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962]	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: CHEMBL1322166
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Bibliographic References

No literature references available for this target.

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Detailed information for compound 900108