Detailed information for compound 911856
Basic information
Technical information
- TDR Targets ID: 911856
- Name: N-[[3-(3-fluoro-4-methoxyphenyl)-2H-pyrazol-4 -yl]methyl]-3-methylsulfanylpropan-1-amine
- MW: 309.402 | Formula: C15H20FN3OS
-
H donors: 2
H acceptors: 1
LogP: 2.32
Rotable bonds: 8
Rule of 5 violations (Lipinski): 1 - SMILES: CSCCCNCc1cn[nH]c1c1ccc(c(c1)F)OC
- InChi: 1S/C15H20FN3OS/c1-20-14-5-4-11(8-13(14)16)15-12(10-18-19-15)9-17-6-3-7-21-2/h4-5,8,10,17H,3,6-7,9H2,1-2H3,(H,18,19)
- InChiKey: NHGHBROIOJKUOC-UHFFFAOYSA-N
Network
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Synonyms
- N-[[3-(3-fluoro-4-methoxy-phenyl)-2H-pyrazol-4-yl]methyl]-3-methylsulfanyl-propan-1-amine
- N-[[3-(3-fluoro-4-methoxyphenyl)-2H-pyrazol-4-yl]methyl]-3-(methylthio)propan-1-amine
- [3-(3-fluoro-4-methoxy-phenyl)-2H-pyrazol-4-yl]methyl-[3-(methylthio)propyl]amine
- MLS000734548
- N-{[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-3-(methylthio)propan-1-amine
- SMR000316319
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | huntingtin | Starlite/ChEMBL | No references |
| Homo sapiens | isocitrate dehydrogenase 1 (NADP+), soluble | Starlite/ChEMBL | No references |
Predicted pathogen targets for this compound
By orthology
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 |
|---|---|---|---|---|
| Trypanosoma brucei | isocitrate dehydrogenase [NADP], mitochondrial precursor, putative | 0.0019 | 0 | 0.5 |
| Schistosoma mansoni | tyrosinase precursor | 0.0207 | 1 | 1 |
| Onchocerca volvulus | 0.0207 | 1 | 1 | |
| Echinococcus multilocularis | acetylcholinesterase | 0.0066 | 0.2489 | 1 |
| Leishmania major | isocitrate dehydrogenase [NADP], mitochondrial precursor, putative | 0.0019 | 0 | 0.5 |
| Brugia malayi | hypothetical protein | 0.0148 | 0.6856 | 0.6856 |
| Echinococcus granulosus | acetylcholinesterase | 0.0066 | 0.2489 | 1 |
| Trypanosoma cruzi | isocitrate dehydrogenase, putative | 0.0019 | 0 | 0.5 |
| Loa Loa (eye worm) | ShTK domain-containing protein | 0.0207 | 1 | 1 |
| Onchocerca volvulus | 0.0207 | 1 | 1 | |
| Toxoplasma gondii | isocitrate dehydrogenase | 0.0019 | 0 | 0.5 |
| Trypanosoma brucei | isocitrate dehydrogenase, putative | 0.0019 | 0 | 0.5 |
| Loa Loa (eye worm) | carboxylesterase | 0.0066 | 0.2489 | 0.2489 |
| Loa Loa (eye worm) | hypothetical protein | 0.0066 | 0.2489 | 0.2489 |
| Echinococcus multilocularis | acetylcholinesterase | 0.0066 | 0.2489 | 1 |
| Plasmodium falciparum | isocitrate dehydrogenase [NADP], mitochondrial | 0.0019 | 0 | 0.5 |
| Echinococcus multilocularis | carboxylesterase 5A | 0.0066 | 0.2489 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0207 | 1 | 1 |
| Brugia malayi | Common central domain of tyrosinase family protein | 0.0207 | 1 | 1 |
| Loa Loa (eye worm) | ShTK domain-containing protein | 0.0207 | 1 | 1 |
| Loa Loa (eye worm) | tyrosinase 1 | 0.0207 | 1 | 1 |
| Onchocerca volvulus | 0.0207 | 1 | 1 | |
| Brugia malayi | Hypothetical tyrosinase-like protein C02C2.1 in chromosome III | 0.0207 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0207 | 1 | 1 |
| Brugia malayi | Hypothetical tyrosinase-like protein C02C2.1 in chromosome III | 0.0207 | 1 | 1 |
| Brugia malayi | Carboxylesterase family protein | 0.0066 | 0.2489 | 0.2489 |
| Toxoplasma gondii | isocitrate dehydrogenase | 0.0019 | 0 | 0.5 |
| Echinococcus granulosus | carboxylesterase 5A | 0.0066 | 0.2489 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0148 | 0.6856 | 0.6856 |
| Loa Loa (eye worm) | acetylcholinesterase 1 | 0.0066 | 0.2489 | 0.2489 |
| Schistosoma mansoni | tyrosinase precursor | 0.0207 | 1 | 1 |
| Brugia malayi | Hypothetical tyrosinase-like protein F21C3.2 in chromosome I | 0.0207 | 1 | 1 |
| Echinococcus granulosus | acetylcholinesterase | 0.0066 | 0.2489 | 1 |
| Plasmodium vivax | isocitrate dehydrogenase [NADP], mitochondrial, putative | 0.0019 | 0 | 0.5 |
| Onchocerca volvulus | 0.0207 | 1 | 1 | |
| Mycobacterium tuberculosis | Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) | 0.0019 | 0 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0066 | 0.2489 | 0.2489 |
| Trypanosoma cruzi | isocitrate dehydrogenase [NADP], mitochondrial precursor, putative | 0.0019 | 0 | 0.5 |
| Schistosoma mansoni | family S9 non-peptidase homologue (S09 family) | 0.0066 | 0.2489 | 0.2489 |
| Brugia malayi | Hypothetical tyrosinase-like protein C02C2.1 in chromosome III | 0.0207 | 1 | 1 |
| Brugia malayi | Carboxylesterase family protein | 0.0066 | 0.2489 | 0.2489 |
| Loa Loa (eye worm) | hypothetical protein | 0.0148 | 0.6856 | 0.6856 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | = 3.5481 um | PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ] | ChEMBL. | No reference |
| Potency (functional) | 5.2213 uM | PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] | ChEMBL. | No reference |
| Potency (functional) | 16.3601 uM | PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 29.0929 uM | PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] | ChEMBL. | No reference |
| Potency (binding) | 39.8107 uM | PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (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 |
| Potency (functional) | 100 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the Phosphatase Activity of Eya2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488939] | ChEMBL. | No reference |
| Potency (functional) | 125.8925 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] | ChEMBL. | No reference |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Plasmodium falciparum | 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.
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: CHEMBL1346368
- Search by Saint Jude
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.