Detailed information for compound 1538870

Basic information

Technical information
  • TDR Targets ID: 1538870
  • Name: 3-[(2-fluorophenyl)methylsulfanyl]propanoic a cid
  • MW: 214.257 | Formula: C10H11FO2S
  • H donors: 1 H acceptors: 2 LogP: 1.97 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)CCSCc1ccccc1F
  • InChi: 1S/C10H11FO2S/c11-9-4-2-1-3-8(9)7-14-6-5-10(12)13/h1-4H,5-7H2,(H,12,13)
  • InChiKey: RIJPVJNBTBNSPA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-[(2-fluorophenyl)methylthio]propanoic acid
  • 3-[(2-fluorobenzyl)thio]propionic acid
  • 3-[(2-fluorobenzyl)thio]propanoic acid
  • MLS000047639
  • SMR000033649
  • ChemDiv3_014109
  • IDI1_029907

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi latrophilin 2 splice variant baaae 0.0037 0.1318 0.1318
Mycobacterium ulcerans cytochrome P450 188A3 Cyp188A3 0.0048 0.2068 0.2033
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0048 0.2068 0.2717
Mycobacterium ulcerans cytochrome P450 189A7 Cyp189A7 0.0048 0.2068 0.2033
Giardia lamblia NADH oxidase lateral transfer candidate 0.0018 0.0044 0.5
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0048 0.2068 0.2717
Echinococcus multilocularis 0.0048 0.2068 0.9119
Loa Loa (eye worm) hypothetical protein 0.0053 0.2453 0.2453
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0128 0.7495 1
Echinococcus granulosus cytochrome P450 2K1 0.0048 0.2068 0.9119
Mycobacterium ulcerans cytochrome P450 143A4 Cyp143A4 0.0048 0.2068 0.2033
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0048 0.2068 0.2717
Toxoplasma gondii thioredoxin reductase 0.0051 0.2268 1
Trichomonas vaginalis mercuric reductase, putative 0.0018 0.0044 0.5
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0048 0.2068 0.2717
Loa Loa (eye worm) cytochrome P450 family protein 0.0048 0.2068 0.2068
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0048 0.2068 0.2717
Trypanosoma cruzi cytochrome P450, putative 0.0166 1 1
Loa Loa (eye worm) hypothetical protein 0.0118 0.6796 0.6796
Loa Loa (eye worm) thioredoxin reductase 0.0051 0.2268 0.2268
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0048 0.2068 0.2717
Mycobacterium ulcerans cytochrome P450 140A5 Cyp140A5 0.0048 0.2068 0.2033
Trypanosoma cruzi trypanothione reductase, putative 0.0051 0.2268 0.2234
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0048 0.2068 0.2717
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0048 0.2068 0.2717
Plasmodium vivax thioredoxin reductase, putative 0.0051 0.2268 1
Leishmania major cytochrome p450-like protein 0.0048 0.2068 0.2033
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0048 0.2068 0.2717
Brugia malayi Calcitonin receptor-like protein seb-1 0.0053 0.2453 0.2453
Trypanosoma brucei trypanothione reductase 0.0051 0.2268 0.2234
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0048 0.2068 0.2717
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0048 0.2068 0.2033
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0018 0.0044 0.0044
Loa Loa (eye worm) cytochrome P450 family protein 0.0166 1 1
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0166 1 1
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0116 0.6629 0.8837
Trypanosoma brucei Lanosterol 14-alpha demethylase 0.0048 0.2068 0.2033
Mycobacterium ulcerans cytochrome P450 191A3 Cyp191A3 0.0048 0.2068 0.2033
Leishmania major lanosterol 14-alpha-demethylase, putative 0.0048 0.2068 0.2033
Leishmania major cytochrome p450-like protein 0.0048 0.2068 0.2033
Mycobacterium ulcerans cytochrome P450 108B4 Cyp108B4 0.0048 0.2068 0.2033
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0048 0.2068 0.2717
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0116 0.6629 0.8837
Mycobacterium ulcerans cytochrome P450 187A5 Cyp187A5 0.0048 0.2068 0.2033
Mycobacterium tuberculosis Probable oxidoreductase 0.0128 0.7495 1
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0048 0.2068 0.2717
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0048 0.2068 0.2717
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0048 0.2068 0.2717
Mycobacterium ulcerans cytochrome P450 143A3 Cyp143A3 0.0048 0.2068 0.2033
Mycobacterium ulcerans cytochrome P450 126A3 Cyp126A3 0.0048 0.2068 0.2033
Echinococcus granulosus thioredoxin glutathione reductase 0.0051 0.2268 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.1318 0.1318
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0128 0.7495 1
Loa Loa (eye worm) cytochrome P450 0.0048 0.2068 0.2068
Echinococcus multilocularis thioredoxin glutathione reductase 0.0051 0.2268 1
Brugia malayi Cytochrome P450 family protein 0.0048 0.2068 0.2068
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0116 0.6629 0.8837
Brugia malayi glutathione reductase 0.0051 0.2268 0.2268
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0053 0.2453 0.2453
Brugia malayi Thioredoxin reductase 0.0051 0.2268 0.2268
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0128 0.7495 1
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0018 0.0044 0.5
Mycobacterium ulcerans cytochrome P450 124A1, Cyp124A1 0.0048 0.2068 0.2033
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0048 0.2068 0.2717
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0048 0.2068 0.2717
Mycobacterium ulcerans cytochrome P450 123A3 Cyp123A3 0.0048 0.2068 0.2033
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0018 0.0044 0.0194
Mycobacterium ulcerans cytochrome P450 142A3 Cyp142A3 0.0048 0.2068 0.2033
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0116 0.6629 0.8837
Treponema pallidum NADH oxidase 0.0018 0.0044 0.5
Schistosoma mansoni hypothetical protein 0.0037 0.1318 0.1356
Mycobacterium ulcerans cytochrome P450 105Q4 Cyp105Q4 0.0048 0.2068 0.2033
Trichomonas vaginalis glutathione reductase, putative 0.0018 0.0044 0.5
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0051 0.2268 0.2985
Mycobacterium tuberculosis Probable dehydrogenase 0.0116 0.6629 0.8837
Plasmodium falciparum thioredoxin reductase 0.0051 0.2268 1
Loa Loa (eye worm) CYP4Cod1 0.0166 1 1
Schistosoma mansoni hypothetical protein 0.0048 0.2068 0.2128
Mycobacterium ulcerans cytochrome P450 187A4 Cyp187A4 0.0048 0.2068 0.2033
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0053 0.2453 0.2453
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0048 0.2068 0.2717
Plasmodium vivax glutathione reductase, putative 0.0051 0.2268 1
Schistosoma mansoni cytochrome P450 0.0048 0.2068 0.2128
Loa Loa (eye worm) glutathione reductase 0.0051 0.2268 0.2268
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0018 0.0044 0.0045
Mycobacterium ulcerans cytochrome P450 144A4 Cyp144A4 0.0048 0.2068 0.2033
Trypanosoma brucei cytochrome P450, putative 0.0166 1 1
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0048 0.2068 0.2033
Brugia malayi cytochrome P450 0.0048 0.2068 0.2068
Mycobacterium ulcerans cytochrome P450 136A2 Cyp136A2 0.0048 0.2068 0.2033
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0048 0.2068 0.2717
Leishmania major cytochrome p450-like protein 0.0166 1 1
Trypanosoma cruzi cytochrome P450, putative 0.0166 1 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0166 1 1
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0048 0.2068 0.2717
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0116 0.6629 0.8403
Brugia malayi Cytochrome P450 family protein 0.0048 0.2068 0.2068
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0018 0.0044 0.0194
Mycobacterium ulcerans cytochrome P450 51B1 Cyp51B1 0.0048 0.2068 0.2033
Mycobacterium ulcerans cytochrome P450 125A7 Cyp125A7 0.0048 0.2068 0.2033
Plasmodium falciparum glutathione reductase 0.0051 0.2268 1
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0048 0.2068 0.2717
Mycobacterium ulcerans cytochrome P450 150A6 Cyp150A6 0.0048 0.2068 0.2033
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0018 0.0044 0.5
Toxoplasma gondii cytochrome p450 superfamily protein 0.0048 0.2068 0.9101
Brugia malayi Cytochrome P450 family protein 0.0166 1 1
Mycobacterium tuberculosis Probable reductase 0.0116 0.6629 0.8837
Mycobacterium ulcerans cytochrome p450 150 cyp150 0.0048 0.2068 0.2033
Leishmania major trypanothione reductase 0.0051 0.2268 0.2234
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0018 0.0044 0.5
Trypanosoma cruzi cytochrome p450-like protein, putative 0.0048 0.2068 0.2033

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: Inhibitors of Regulator of G Protein Signaling (RGS) 4: qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504856] 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

Bibliographic References

No literature references available for this target.

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