TDR Targets

Basic information

Technical information

TDR Targets ID: 1217902
Name: 3-[(2-pentan-3-ylquinazolin-4-yl)amino]propan oic acid
MW: 287.357 | Formula: C16H21N3O2
H donors: 2 H acceptors: 4 LogP: 3.78 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: CCC(c1nc(NCCC(=O)O)c2c(n1)cccc2)CC
InChi: 1S/C16H21N3O2/c1-3-11(4-2)15-18-13-8-6-5-7-12(13)16(19-15)17-10-9-14(20)21/h5-8,11H,3-4,9-10H2,1-2H3,(H,20,21)(H,17,18,19)
InChiKey: RKCKEIDWAMNDPU-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-[[2-(1-ethylpropyl)quinazolin-4-yl]amino]propanoic acid
3-[[2-(1-ethylpropyl)-4-quinazolinyl]amino]propanoic acid
3-[[2-(1-ethylpropyl)quinazolin-4-yl]amino]propionic acid
MLS000089985
N-[2-(1-ethylpropyl)quinazolin-4-yl]-beta-alanine
SMR000024603
Oprea1_808555

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	thyroid stimulating hormone receptor	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	follicle stimulating hormone receptor	Get druggable targets OG5_130089	All targets in OG5_130089
Brugia malayi	follicle stimulating hormone receptor	Get druggable targets OG5_130089	All targets in OG5_130089

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
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.057	0.3578	1
Brugia malayi	Papain family cysteine protease containing protein	0.057	0.3578	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1254	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.057	0.3578	1
Entamoeba histolytica	cysteine protease, putative	0.057	0.3578	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.057	0.3578	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0293	0.0986	0.2011
Onchocerca volvulus		0.057	0.3578	1
Brugia malayi	Cathepsin L-like precursor	0.0381	0.1811	0.5061
Brugia malayi	Cathepsin L-like precursor	0.057	0.3578	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.057	0.3578	1
Plasmodium vivax	vivapain-2	0.057	0.3578	1
Schistosoma mansoni	cathepsin F (C01 family)	0.057	0.3578	0.7294
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.057	0.3578	1
Trypanosoma cruzi	major cysteine proteinase, putative	0.079	0.5642	0.5642
Brugia malayi	Cathepsin L-like precursor	0.0381	0.1811	0.5061
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0293	0.0986	0.2011
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1254	1	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.057	0.3578	0.7283
Brugia malayi	Papain family cysteine protease containing protein	0.0293	0.0986	0.2757
Echinococcus granulosus	neuropeptide receptor A26	0.0478	0.2722	0.553
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.057	0.3578	1
Trypanosoma cruzi	cysteine protease, putative	0.0293	0.0986	0.0986
Echinococcus granulosus	neuropeptide s receptor	0.0478	0.2722	0.553
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.057	0.3578	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0293	0.0986	0.2011
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.057	0.3578	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1254	1	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.057	0.3578	0.7283
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.057	0.3578	1
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.0293	0.0986	0.0986
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1254	1	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.057	0.3578	0.7283
Echinococcus multilocularis	cysteine protease	0.057	0.3578	0.7283
Brugia malayi	Cathepsin L-like precursor	0.057	0.3578	1
Echinococcus multilocularis	cathepsin L	0.0293	0.0986	0.1977
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0381	0.1811	0.3182
Entamoeba histolytica	cysteine proteinase, putative	0.057	0.3578	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.057	0.3578	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.057	0.3578	1
Echinococcus granulosus	cathepsin L cysteine protease	0.0293	0.0986	0.1977
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.057	0.3578	0.7283
Schistosoma mansoni	cathepsin F (C01 family)	0.0381	0.1811	0.3692
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.057	0.3578	1
Onchocerca volvulus		0.057	0.3578	1
Echinococcus granulosus	cathepsin l1	0.0381	0.1811	0.3665
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.057	0.3578	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.057	0.3578	1
Onchocerca volvulus		0.057	0.3578	1
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0381	0.1811	0.5061
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1254	1	1
Loa Loa (eye worm)	hypothetical protein	0.057	0.3578	1
Onchocerca volvulus		0.057	0.3578	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.057	0.3578	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.057	0.3578	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1254	1	1
Leishmania major	cathepsin L-like protease	0.1254	1	1
Onchocerca volvulus	Cathepsin L homolog	0.057	0.3578	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.057	0.3578	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.057	0.3578	1
Onchocerca volvulus		0.057	0.3578	1
Brugia malayi	follicle stimulating hormone receptor	0.0282	0.088	0.246
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.057	0.3578	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.057	0.3578	0.7283
Onchocerca volvulus	Cathepsin F homolog	0.057	0.3578	1
Echinococcus multilocularis	microtubule associated protein 2	0.0711	0.4905	1
Plasmodium vivax	vivapain-2	0.057	0.3578	1
Schistosoma mansoni	cathepsin F (C01 family)	0.057	0.3578	0.7294
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0381	0.1811	0.3182
Trypanosoma cruzi	cysteine peptidase, putative	0.1254	1	1
Onchocerca volvulus	Cathepsin L homolog	0.057	0.3578	1
Loa Loa (eye worm)	hypothetical protein	0.0381	0.1811	0.5061
Entamoeba histolytica	cysteine proteinase, putative	0.0381	0.1811	0.3182
Echinococcus granulosus	microtubule associated protein 2	0.0711	0.4905	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.057	0.3578	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.057	0.3578	1
Echinococcus granulosus	cathepsin l1	0.057	0.3578	0.7283
Trypanosoma cruzi	cysteine peptidase, putative	0.1254	1	1
Brugia malayi	cathepsin L-like precursor	0.0381	0.1811	0.5061
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.057	0.3578	1
Toxoplasma gondii	cathepsin CPL	0.057	0.3578	0.5
Onchocerca volvulus		0.057	0.3578	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1254	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1254	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.057	0.3578	1
Brugia malayi	Cathepsin L-like precursor	0.057	0.3578	1
Schistosoma mansoni	microtubule-associated protein tau	0.0711	0.4905	1
Brugia malayi	Papain family cysteine protease containing protein	0.0293	0.0986	0.2757
Plasmodium falciparum	cysteine proteinase falcipain 3	0.057	0.3578	1
Loa Loa (eye worm)	hypothetical protein	0.0261	0.068	0.19
Trypanosoma cruzi	cysteine peptidase, putative	0.1254	1	1
Echinococcus granulosus	cathepsin L	0.0293	0.0986	0.1977
Loa Loa (eye worm)	hypothetical protein	0.0381	0.1811	0.5061
Echinococcus multilocularis	neuropeptide s receptor	0.0478	0.2722	0.553
Loa Loa (eye worm)	cysteine protease	0.057	0.3578	1
Trypanosoma cruzi	cruzipain precursor, putative	0.1254	1	1
Echinococcus granulosus	cysteine protease	0.0293	0.0986	0.1977
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0261	0.068	0.19
Brugia malayi	Cathepsin L-like precursor	0.057	0.3578	1
Loa Loa (eye worm)	fibroinase	0.057	0.3578	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.057	0.3578	1
Entamoeba histolytica	cysteine proteinase, putative	0.057	0.3578	1
Loa Loa (eye worm)	hypothetical protein	0.0381	0.1811	0.5061
Plasmodium vivax	vivapain-1	0.0293	0.0986	0.2757
Leishmania major	cathepsin L-like protease	0.1254	1	1
Trypanosoma cruzi	cysteine proteinase, putative	0.0293	0.0986	0.0986
Plasmodium vivax	unspecified product	0.0293	0.0986	0.2757
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.057	0.3578	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.057	0.3578	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.057	0.3578	0.7283
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1254	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.057	0.3578	1
Brugia malayi	Cathepsin L-like precursor	0.057	0.3578	1
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0282	0.088	0.246
Loa Loa (eye worm)	ctsf protein	0.057	0.3578	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.057	0.3578	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0293	0.0986	0.0986
Echinococcus multilocularis	neuropeptide receptor A26	0.0478	0.2722	0.553
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.057	0.3578	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1254	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1254	1	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.1066	0.8233	0.8233
Brugia malayi	Cathepsin L-like precursor	0.057	0.3578	1
Trypanosoma cruzi	cysteine peptidase, putative	0.057	0.3578	0.3578
Plasmodium vivax	vivapain-3	0.0293	0.0986	0.2757
Echinococcus multilocularis	cysteine protease	0.057	0.3578	0.7283
Onchocerca volvulus		0.057	0.3578	1
Trypanosoma cruzi	cysteine proteinase, putative	0.0293	0.0986	0.0986

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 5.0119 um	PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 5.0119 um	PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 39.8107 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)	95.2834 uM	PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory)	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: CHEMBL1325183

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 1217902