TDR Targets

Basic information

Technical information

TDR Targets ID: 1537264
Name: 3-(4-fluorophenyl)-1-(3-methylbutyl)thiourea
MW: 240.34 | Formula: C12H17FN2S
H donors: 1 H acceptors: 0 LogP: 3.58 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: CC(CCN=C(Nc1ccc(cc1)F)S)C
InChi: 1S/C12H17FN2S/c1-9(2)7-8-14-12(16)15-11-5-3-10(13)4-6-11/h3-6,9H,7-8H2,1-2H3,(H2,14,15,16)
InChiKey: JVQRBKFTSHCKTN-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

3-(4-fluorophenyl)-1-isopentyl-thiourea
3-(4-fluorophenyl)-1-isopentylthiourea
3-(4-fluorophenyl)-1-isoamyl-thiourea
ZINC04682523
STK143207
N-(4-fluorophenyl)-N'-(3-methylbutyl)thiourea
SMR000196579
MLS000575345

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	glycoprotein hormones, alpha polypeptide	Starlite/ChEMBL	No references
Homo sapiens	TAR DNA binding protein	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	TAR-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Echinococcus multilocularis	tar DNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma japonicum	TAR DNA-binding protein 43, putative	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	RNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Echinococcus granulosus	tar DNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma japonicum	TAR DNA-binding protein 43, putative	Get druggable targets OG5_132461	All targets in OG5_132461
Brugia malayi	RNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Brugia malayi	RNA recognition motif domain containing protein	Get druggable targets OG5_132461	All targets in OG5_132461
Brugia malayi	TAR-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Toxoplasma gondii	intraflagellar transport protein 172, putative	glycoprotein hormones, alpha polypeptide	116 aa	94 aa	26.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Mycobacterium ulcerans	fatty acid synthase Fas	0.0008	0.001	0.0056
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0012	0.0236	0.0269
Mycobacterium ulcerans	multifunctional mycocerosic acid synthase membrane-associated Mas	0.0028	0.1161	0.6357
Echinococcus granulosus	muscleblind protein	0.0159	0.8759	0.873
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsD	0.0026	0.1066	0.5834
Echinococcus granulosus	tar DNA binding protein	0.0076	0.3969	0.3823
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0012	0.0236	0.0269
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD	0.0026	0.1066	0.581
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE	0.0018	0.0544	0.2941
Mycobacterium tuberculosis	Probable polyketide synthase Pks1	0.0019	0.0632	0.3461
Brugia malayi	nuclear receptor NHR-88	0.0012	0.0236	0.0269
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0236	0.0001
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0236	0.0001
Mycobacterium tuberculosis	Polyketide synthase Pks13	0.004	0.1827	1
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsA	0.0021	0.0765	0.4188
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsA	0.0026	0.1066	0.5834
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0012	0.0236	0.0001
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0236	0.0001
Toxoplasma gondii	beta-ketoacyl synthase, N-terminal domain-containing protein	0.0017	0.0525	0.2574
Mycobacterium tuberculosis	Probable polyketide synthase Pks8	0.0022	0.0785	0.4299
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsB	0.0021	0.0765	0.4188
Mycobacterium leprae	Polyketide synthase Pks13	0.004	0.1827	1
Loa Loa (eye worm)	hypothetical protein	0.0159	0.8759	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0012	0.0236	0.0001
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0012	0.0236	0.0269
Mycobacterium ulcerans	Type I modular polyketide synthase	0.0026	0.1066	0.5834
Mycobacterium tuberculosis	Probable fatty acid synthase Fas (fatty acid synthetase)	0.0008	0.001	0.0056
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0012	0.0236	0.0269
Mycobacterium ulcerans	thioesterase TesA	0.0022	0.0809	0.443
Mycobacterium tuberculosis	Polyketide synthase Pks12	0.0028	0.1161	0.6357
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0012	0.0236	0.0001
Mycobacterium leprae	Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas	0.0028	0.1161	0.6337
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0236	0.0001
Loa Loa (eye worm)	TAR-binding protein	0.0076	0.3969	0.4381
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0012	0.0236	0.0269
Brugia malayi	ecdysteroid receptor	0.0012	0.0236	0.0269
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0012	0.0236	0.0269
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0012	0.0236	0.0001
Schistosoma mansoni	hypothetical protein	0.018	1	1
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC	0.0028	0.1161	0.6337
Onchocerca volvulus		0.0025	0.0964	0.353
Mycobacterium tuberculosis	Probable polyketide synthase Pks5	0.0026	0.1018	0.5576
Echinococcus multilocularis	tar DNA binding protein	0.0076	0.3969	0.3823
Brugia malayi	Nuclear hormone receptor-like 1	0.0012	0.0236	0.0269
Mycobacterium ulcerans	Type I modular polyketide synthase	0.0026	0.1066	0.5834
Mycobacterium tuberculosis	Probable polyketide synthase Pks7	0.0028	0.1161	0.6357
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0236	0.0001
Mycobacterium tuberculosis	Polyketide synthetase MbtC (polyketide synthase)	0.0009	0.0056	0.0306
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsC	0.0028	0.1161	0.6357
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0012	0.0236	0.0001
Schistosoma mansoni	hypothetical protein	0.018	1	1
Loa Loa (eye worm)	AMP-binding enzyme family protein	0.0025	0.0964	0.0856
Brugia malayi	RNA recognition motif domain containing protein	0.0076	0.3969	0.4531
Mycobacterium ulcerans	Type I modular polyketide synthase	0.0026	0.1066	0.5834
Loa Loa (eye worm)	fatty acid synthase	0.0026	0.1045	0.0951
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0012	0.0236	0.0269
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0012	0.0236	0.0269
Echinococcus multilocularis	muscleblind protein	0.0159	0.8759	0.873
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0389	0.0181
Mycobacterium ulcerans	polyketide synthase	0.0026	0.1066	0.5834
Mycobacterium tuberculosis	Phenyloxazoline synthase MbtB (phenyloxazoline synthetase)	0.0025	0.0964	0.528
Onchocerca volvulus		0.0046	0.2205	0.9537
Brugia malayi	oxidoreductase, zinc-binding dehydrogenase family protein	0.005	0.2443	0.2789
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.3969	0.3823
Mycobacterium tuberculosis	Probable membrane bound polyketide synthase Pks6	0.004	0.1827	1
Loa Loa (eye worm)	hypothetical protein	0.0159	0.8759	1
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0236	0.0001
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0012	0.0236	0.0001
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0076	0.3969	0.4381
Brugia malayi	TAR-binding protein	0.0076	0.3969	0.4531
Mycobacterium leprae	Probable polyketide synthase Pks1	0.0028	0.1161	0.6337
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0012	0.0236	0.0001
Brugia malayi	steroid hormone receptor	0.0012	0.0236	0.0269
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0012	0.0236	0.0269
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB	0.0021	0.0765	0.4155
Mycobacterium tuberculosis	Probable polyketide synthase Pks15	0.0011	0.0149	0.0817
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsD	0.0026	0.1066	0.5834
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0236	0.0001
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0236	0.0001
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.3969	0.3823
Brugia malayi	photoreceptor-specific nuclear receptor	0.0012	0.0236	0.0269
Mycobacterium leprae	PROBABLE THIOESTERASE TESA	0.0022	0.0809	0.4398
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0012	0.0236	0.0269
Mycobacterium ulcerans	thioesterase	0.0022	0.0809	0.443
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA	0.0026	0.1066	0.581
Mycobacterium ulcerans	polyketide synthase Pks13	0.004	0.1827	1
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsC	0.0026	0.1066	0.5834
Loa Loa (eye worm)	steroid hormone receptor	0.0012	0.0236	0.0001
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.3969	0.3823
Mycobacterium tuberculosis	Polyketide synthase Pks2	0.0026	0.1018	0.5576
Toxoplasma gondii	type I fatty acid synthase, putative	0.0028	0.1161	1
Mycobacterium ulcerans	polyketide synthase	0.0028	0.1161	0.6357
Echinococcus multilocularis	muscleblind protein 1	0.0159	0.8759	0.873
Brugia malayi	RNA binding protein	0.0076	0.3969	0.4531
Onchocerca volvulus	Fatty acid synthase homolog	0.0048	0.2301	1
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0012	0.0236	0.0269
Loa Loa (eye worm)	hypothetical protein	0.0045	0.2112	0.2202
Brugia malayi	AMP-binding enzyme family protein	0.0025	0.0964	0.1101
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0012	0.0236	0.0269
Mycobacterium ulcerans	polyketide synthase Pks9	0.0018	0.0544	0.2981
Brugia malayi	Steroid receptor seven-up type 2	0.0012	0.0236	0.0269
Mycobacterium tuberculosis	Probable thioesterase TesA	0.0022	0.0809	0.443
Mycobacterium tuberculosis	Probable multifunctional mycocerosic acid synthase membrane-associated Mas	0.0028	0.1161	0.6357
Brugia malayi	Muscleblind-like protein	0.0159	0.8759	1
Echinococcus multilocularis	geminin	0.018	1	1
Mycobacterium tuberculosis	Probable polyketide synthase Pks9	0.0015	0.0402	0.2199
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsE	0.0018	0.0544	0.2981
Toxoplasma gondii	type I fatty acid synthase, putative	0.0019	0.0622	0.3708
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0012	0.0236	0.0269
Brugia malayi	Beta-ketoacyl synthase, N-terminal domain containing protein	0.0026	0.1066	0.1216
Brugia malayi	nuclear hormone receptor	0.0012	0.0236	0.0269
Loa Loa (eye worm)	RNA binding protein	0.0076	0.3969	0.4381
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.3969	0.3823
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.3969	0.3823

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	10 uM	PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	12.5893 uM	PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	15.8489 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

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	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: CHEMBL1904870

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 1537264