Detailed information for compound 976676
Basic information
Technical information
- TDR Targets ID: 976676
- Name: 1-(2-hydroxynaphthalen-1-yl)disulfanylnaphtha len-2-ol
- MW: 350.454 | Formula: C20H14O2S2
-
H donors: 2
H acceptors: 2
LogP: 5.81
Rotable bonds: 3
Rule of 5 violations (Lipinski): 1 - SMILES: Oc1ccc2c(c1SSc1c(O)ccc3c1cccc3)cccc2
- InChi: 1S/C20H14O2S2/c21-17-11-9-13-5-1-3-7-15(13)19(17)23-24-20-16-8-4-2-6-14(16)10-12-18(20)22/h1-12,21-22H
- InChiKey: RFAXLXKIAKIUDT-UHFFFAOYSA-N
Network
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Synonyms
- 1-[(2-hydroxy-1-naphthyl)disulfanyl]naphthalen-2-ol
- 1-[(2-hydroxy-1-naphthyl)disulfanyl]-2-naphthalenol
- 1-[(2-hydroxy-1-naphthyl)disulfanyl]-2-naphthol
- ZINC01957909
- 1,1'-Dithiodi-2-naphthol
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | chromobox homolog 1 | Starlite/ChEMBL | No references |
| Homo sapiens | synuclein, alpha (non A4 component of amyloid precursor) | Starlite/ChEMBL | No references |
| Homo sapiens | p21 protein (Cdc42/Rac)-activated kinase 4 | Starlite/ChEMBL | References |
| Homo sapiens | vitamin D (1,25- dihydroxyvitamin D3) receptor | Starlite/ChEMBL | No references |
| Rattus norvegicus | Thioredoxin reductase 1, cytoplasmic | Starlite/ChEMBL | No references |
| Homo sapiens | regulator of G-protein signaling 4 | Starlite/ChEMBL | No references |
| Homo sapiens | p21 protein (Cdc42/Rac)-activated kinase 7 | Starlite/ChEMBL | References |
| Homo sapiens | euchromatic histone-lysine N-methyltransferase 2 | Starlite/ChEMBL | No references |
| Homo sapiens | p21 protein (Cdc42/Rac)-activated kinase 1 | Starlite/ChEMBL | References |
| Homo sapiens | ubiquitin specific peptidase 2 | Starlite/ChEMBL | No references |
| Homo sapiens | p21 protein (Cdc42/Rac)-activated kinase 6 | Starlite/ChEMBL | References |
| Homo sapiens | amyloid beta (A4) precursor protein | Starlite/ChEMBL | No references |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Entamoeba histolytica | protein kinase, putative | 0.00894011 | 0.00278437 | 0.0403337 |
| Entamoeba histolytica | protein kinase, putative | 0.0124725 | 0.0690334 | 1 |
| Entamoeba histolytica | p21-activated kinase | 0.0124725 | 0.0690334 | 1 |
| Trichomonas vaginalis | STE family protein kinase | 0.0124725 | 0.0690334 | 1 |
| Trichomonas vaginalis | STE family protein kinase | 0.0124725 | 0.0690334 | 1 |
| Echinococcus multilocularis | serine:threonine protein kinase PAK 4 | 0.0533196 | 0.835114 | 1 |
| Echinococcus granulosus | serine:threonine protein kinase PAK 4 | 0.0533196 | 0.835114 | 1 |
| Trichomonas vaginalis | STE family protein kinase | 0.0124725 | 0.0690334 | 1 |
| Schistosoma mansoni | protein kinase | 0.0124725 | 0.0690334 | 1 |
| Trichomonas vaginalis | STE family protein kinase | 0.0124725 | 0.0690334 | 1 |
| Echinococcus multilocularis | p21 activated protein kinase 1 Dpak1 | 0.0124725 | 0.0690334 | 0.0826634 |
| Echinococcus multilocularis | PAK box P21 Rho binding | 0.00894011 | 0.00278437 | 0.00333412 |
| Echinococcus granulosus | p21 activated protein kinase 1 Dpak1 | 0.0124725 | 0.0690334 | 0.0826634 |
| Brugia malayi | serine/threonine-protein kinase PAK 7 | 0.0621113 | 1 | 1 |
| Echinococcus multilocularis | serine:threonine protein kinase PAK 3 | 0.0124725 | 0.0690334 | 0.0826634 |
| Schistosoma mansoni | protein kinase | 0.00894011 | 0.00278437 | 0.0403337 |
| Echinococcus multilocularis | serine:threonine protein kinase PAK 3 | 0.0124725 | 0.0690334 | 0.0826634 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.012324 | 0.066249 | 0.957971 |
| Brugia malayi | Protein kinase domain | 0.0124725 | 0.0690334 | 0.0690334 |
| Loa Loa (eye worm) | STE/STE20/PAKB protein kinase | 0.0621113 | 1 | 1 |
| Giardia lamblia | Kinase, STE STE20 | 0.0124725 | 0.0690334 | 0.5 |
| Schistosoma mansoni | protein kinase | 0.0124725 | 0.0690334 | 1 |
| Entamoeba histolytica | protein kinase, putative | 0.00894011 | 0.00278437 | 0.0403337 |
| Echinococcus granulosus | serine:threonine protein kinase PAK 3 | 0.0124725 | 0.0690334 | 0.0826634 |
| Loa Loa (eye worm) | hypothetical protein | 0.012324 | 0.066249 | 0.066249 |
| Entamoeba histolytica | protein kinase, putative | 0.00894011 | 0.00278437 | 0.0403337 |
| Echinococcus granulosus | serine:threonine protein kinase PAK 3 | 0.0124725 | 0.0690334 | 0.0826634 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 2500 nM | Non-ATP competitive inhibition of full-length human PAK1 assessed as phosphate incorporation onto MBP preincubated for 5 mins followed by Cdc42, MBP, and mixture of ATP and [32P]-gamma-ATP addition measured after 20 mins by scintillation counting analysis | ChEMBL. | 26191365 |
| IC50 (binding) | > 10000 nM | Inhibition of full length human PAK6 assessed as phosphate incorporation onto MBP preincubated for 5 mins followed by Cdc42, MBP, and mixture of ATP and [32P]-gamma-ATP addition measured after 20 mins by scintillation counting analysis | ChEMBL. | 26191365 |
| IC50 (binding) | > 10000 nM | Inhibition of full length PAK5 (unknown origin) expressed in HEK293 cells assessed as phosphate incorporation onto MBP preincubated for 5 mins followed by Cdc42, MBP, and mixture of ATP and [32P]-gamma-ATP addition measured after 20 mins by scintillation counting analysis | ChEMBL. | 26191365 |
| IC50 (binding) | > 10000 nM | Inhibition of PAK4 kinase domain (300 to 591) (unknown origin) assessed as phosphate incorporation onto MBP preincubated for 5 mins followed by Cdc42, MBP, and mixture of ATP and [32P]-gamma-ATP addition measured after 20 mins by scintillation counting analysis | ChEMBL. | 26191365 |
| IC50 (functional) | = 3.246618522248003 uM | SANGER: Inhibition of human Daoy cell growth in a cell viability assay. | ChEMBL. | No reference |
| IC50 (functional) | = 6.6 uM | Antimalarial activity against chloroquine-sensitive Plasmodium falciparum W2 by [3H]hypoxanthine uptake | ChEMBL. | 19191586 |
| IC50 (functional) | = 7.2 uM | Antimalarial activity against chloroquine-resistant Plasmodium falciparum D6 by [3H]hypoxanthine uptake | ChEMBL. | 19191586 |
| IC50 (functional) | = 4210.231865076976 uM | SANGER: Inhibition of human ECC4 cell growth in a cell viability assay. | ChEMBL. | No reference |
| Potency (functional) | 0.006 uM | PUBCHEM_BIOASSAY: qHTS Validation Assay 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) | 1.6834 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 |
| Potency (functional) | 1.8888 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] | ChEMBL. | No reference |
| Potency (functional) | 6.7016 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] | ChEMBL. | No reference |
| Potency (functional) | 7.3078 uM | PubChem BioAssay. qHTS of alpha-syn Inhibitors. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 8.1995 uM | PubChem BioAssay. qHTS for compounds that reverse cellular toxicity of Amyloid beta (A-beta) peptide in yeast: LOPAC Validation Assay. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 10 uM | PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] | ChEMBL. | No reference |
| Potency (functional) | = 14.6892 um | PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a)] | ChEMBL. | No reference |
| Potency (functional) | 20.5878 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] | ChEMBL. | No reference |
| Potency (functional) | 25.1189 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of GCN5L2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504398] | ChEMBL. | No reference |
| Potency (functional) | 26.6795 uM | PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors for MPP8 Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 39.8107 uM | PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) | ChEMBL. | No reference |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Plasmodium falciparum | ChEMBL23 | 19191586 | |
| 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.
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: CHEMBL472940
Bibliographic References
1 literature reference was collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.