Detailed information for compound 163837
Basic information
Technical information
- TDR Targets ID: 163837
- Name: 3-[2-hydroxy-5-(trifluoromethyl)phenyl]-6-(tr ifluoromethyl)-1H-benzimidazol-2-one
- MW: 362.227 | Formula: C15H8F6N2O2
-
H donors: 2
H acceptors: 2
LogP: 3.72
Rotable bonds: 3
Rule of 5 violations (Lipinski): 1 - SMILES: Oc1ccc(cc1n1c(=O)[nH]c2c1ccc(c2)C(F)(F)F)C(F)(F)F
- InChi: 1S/C15H8F6N2O2/c16-14(17,18)7-1-3-10-9(5-7)22-13(25)23(10)11-6-8(15(19,20)21)2-4-12(11)24/h1-6,24H,(H,22,25)
- InChiKey: YLFMCMWKHSDUCT-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- NS 1619
- 153587-01-0
- KBioGR_000145
- KBioSS_000145
- BCBcMAP01_000241
- IDI1_033895
- 1-(2'-Hydroxy-5'-trifluoromethylphenyl)-5-trifluoromethyl-2(3H)-benzimidazolone
- 2H-Benzimidazol-2-one, 1,3-dihydro-1-(2-hydroxy-5-(trifluoromethyl)phenyl)-5-(trifluoromethyl)-
- NS-1619
- Bio2_000625
- KBio2_000145
- KBio2_002713
- KBio2_005281
- NCGC00094210-04
- Lopac-N-170
- NCGC00015720-01
- NCGC00094210-03
- KBio3_000289
- KBio3_000290
- Bio2_000145
- EU-0100892
- BSPBio_001425
- 1,3-Dihydro-1-[2-hydroxy-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-benzimidazol-2-one
- N170_SIGMA
- Lopac0_000892
- C13833
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Escherichia coli | penicillin-binding protein | Starlite/ChEMBL | No references |
| Homo sapiens | heat shock protein 90kDa alpha (cytosolic), class A member 1 | Starlite/ChEMBL | References |
| Homo sapiens | microtubule-associated protein tau | Starlite/ChEMBL | No references |
| Homo sapiens | potassium large conductance calcium-activated channel, subfamily M, alpha member 1 | Starlite/ChEMBL | References |
| Homo sapiens | cytochrome P450, family 2, subfamily C, polypeptide 9 | Starlite/ChEMBL | No references |
| Equus caballus | Ferritin light chain | Starlite/ChEMBL | No references |
| Rattus norvegicus | Calcium-activated potassium channel subunit alpha-1 | Starlite/ChEMBL | References |
| Homo sapiens | cytochrome P450, family 2, subfamily C, polypeptide 19 | Starlite/ChEMBL | No references |
| Homo sapiens | SMAD family member 2 | Starlite/ChEMBL | No references |
| Homo sapiens | neuropeptide S receptor 1 | Starlite/ChEMBL | No references |
| Rattus norvegicus | Thioredoxin reductase 1, cytoplasmic | Starlite/ChEMBL | No references |
| Homo sapiens | lysine (K)-specific methyltransferase 2A | Starlite/ChEMBL | No references |
| Homo sapiens | cytochrome P450, family 3, subfamily A, polypeptide 4 | Starlite/ChEMBL | No references |
| Homo sapiens | peptidylprolyl cis/trans isomerase, NIMA-interacting 1 | Starlite/ChEMBL | No references |
| Homo sapiens | glucosidase, beta, acid | Starlite/ChEMBL | No references |
| Homo sapiens | dopamine receptor D1 | Starlite/ChEMBL | No references |
| Homo sapiens | nuclear factor of kappa light polypeptide gene enhancer in B-cells 1 | Starlite/ChEMBL | No references |
| Homo sapiens | cytochrome P450, family 1, subfamily A, polypeptide 2 | 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 |
|---|---|---|---|---|
| Leishmania major | heat shock protein 83-1 | 0.00336783 | 0.680938 | 1 |
| Leishmania major | heat shock protein 83-1 | 0.00336783 | 0.680938 | 1 |
| Leishmania major | heat shock protein 83-1 | 0.00336783 | 0.680938 | 1 |
| Brugia malayi | heat shock protein 90 | 0.00336783 | 0.680938 | 1 |
| Trypanosoma brucei | heat shock protein, putative | 0.00336783 | 0.680938 | 1 |
| Plasmodium vivax | endoplasmin, putative | 0.00336783 | 0.680938 | 1 |
| Trichomonas vaginalis | heat shock protein, putative | 0.00256847 | 0.406926 | 0.597597 |
| Mycobacterium tuberculosis | Probable chaperone protein HtpG (heat shock protein) (HSP90 family protein) (high temperature protein G) | 0.00256847 | 0.406926 | 0.5 |
| Schistosoma mansoni | calcium-activated potassium channel | 0.00429862 | 1 | 1 |
| Treponema pallidum | heat shock protein 90 | 0.00256847 | 0.406926 | 0.5 |
| Leishmania major | heat shock protein 83-1 | 0.00336783 | 0.680938 | 1 |
| Leishmania major | heat shock protein 83-1 | 0.00336783 | 0.680938 | 1 |
| Trypanosoma brucei | heat shock protein, putative | 0.00336783 | 0.680938 | 1 |
| Schistosoma mansoni | heat shock protein | 0.00336783 | 0.680938 | 0.680938 |
| Leishmania major | lipophosphoglycan biosynthetic protein, putative,heat shock protein 90, putative,glucose regulated protein 94, putative | 0.00256847 | 0.406926 | 0.597597 |
| Leishmania major | heat shock protein 83-1 | 0.00336783 | 0.680938 | 1 |
| Leishmania major | heat shock protein 83-1 | 0.00336783 | 0.680938 | 1 |
| Loa Loa (eye worm) | large conductance calcium-activated potassium channel alpha subunit ai | 0.00390784 | 0.866046 | 1 |
| Schistosoma mansoni | heat shock protein | 0.00336783 | 0.680938 | 0.680938 |
| Trypanosoma cruzi | heat shock protein 90, putative | 0.00198647 | 0.207422 | 0.304612 |
| Plasmodium falciparum | endoplasmin, putative | 0.00218073 | 0.274012 | 0.402403 |
| Echinococcus granulosus | endoplasmin | 0.00256847 | 0.406926 | 0.406926 |
| Entamoeba histolytica | heat shock protein 90, putative | 0.00336783 | 0.680938 | 1 |
| Leishmania major | heat shock protein 83-1 | 0.00336783 | 0.680938 | 1 |
| Trichomonas vaginalis | heat shock protein, putative | 0.00256847 | 0.406926 | 0.597597 |
| Echinococcus multilocularis | heat shock protein | 0.00336783 | 0.680938 | 0.680938 |
| Loa Loa (eye worm) | heat shock protein 90 | 0.00336783 | 0.680938 | 0.786261 |
| Entamoeba histolytica | heat shock protein 90, putative | 0.00336783 | 0.680938 | 1 |
| Trypanosoma brucei | heat shock protein 90, putative | 0.00336783 | 0.680938 | 1 |
| Leishmania major | heat shock protein 83-1 | 0.00336783 | 0.680938 | 1 |
| Trypanosoma brucei | heat shock protein, putative | 0.00336783 | 0.680938 | 1 |
| Trypanosoma cruzi | heat shock protein 85, putative | 0.00336783 | 0.680938 | 1 |
| Giardia lamblia | Heat shock protein HSP 90-alpha | 0.00336783 | 0.680938 | 1 |
| Echinococcus granulosus | heat shock protein 90 | 0.00256847 | 0.406926 | 0.406926 |
| Leishmania major | heat shock protein 83-1 | 0.00336783 | 0.680938 | 1 |
| Trichomonas vaginalis | heat shock protein, putative | 0.00336783 | 0.680938 | 1 |
| Schistosoma mansoni | calcium-activated potassium channel | 0.00390784 | 0.866046 | 0.866046 |
| Trypanosoma cruzi | heat shock protein 85, putative | 0.00336783 | 0.680938 | 1 |
| Trichomonas vaginalis | heat shock protein, putative | 0.00218073 | 0.274012 | 0.402403 |
| Toxoplasma gondii | heat shock protein 90, putative | 0.00336783 | 0.680938 | 1 |
| Trypanosoma brucei | heat shock protein, putative | 0.00336783 | 0.680938 | 1 |
| Mycobacterium leprae | PROBABLE CHAPERONE PROTEIN HTPG (HEAT SHOCK PROTEIN) (HSP90 FAMILY PROTEIN) (HIGH TEMPERATURE PROTEIN G) | 0.00256847 | 0.406926 | 0.5 |
| Loa Loa (eye worm) | MaxiK calcium-activated potassium channel | 0.0028333 | 0.497706 | 0.574688 |
| Leishmania major | heat shock protein 83-1 | 0.00336783 | 0.680938 | 1 |
| Trypanosoma brucei | heat shock protein, putative | 0.00336783 | 0.680938 | 1 |
| Leishmania major | heat shock protein 83-1 | 0.00336783 | 0.680938 | 1 |
| Toxoplasma gondii | heat shock protein HSP90 | 0.00336783 | 0.680938 | 1 |
| Leishmania major | heat shock protein 83-1 | 0.00336783 | 0.680938 | 1 |
| Leishmania major | heat shock protein 83-1 | 0.00336783 | 0.680938 | 1 |
| Echinococcus granulosus | heat shock protein 90 | 0.00336783 | 0.680938 | 0.680938 |
| Brugia malayi | Endoplasmin precursor | 0.00336783 | 0.680938 | 1 |
| Schistosoma mansoni | endoplasmin | 0.00336783 | 0.680938 | 0.680938 |
| Echinococcus granulosus | calcium activated potassium channel | 0.00429862 | 1 | 1 |
| Echinococcus granulosus | calcium activated potassium channel variant | 0.00390784 | 0.866046 | 0.866046 |
| Trypanosoma brucei | heat shock protein, putative | 0.00336783 | 0.680938 | 1 |
| Plasmodium falciparum | heat shock protein 90 | 0.00336783 | 0.680938 | 1 |
| Trypanosoma brucei | heat shock protein, putative | 0.00336783 | 0.680938 | 1 |
| Echinococcus granulosus | heat shock protein | 0.00336783 | 0.680938 | 0.680938 |
| Echinococcus granulosus | heat shock protein heat shock protein 90 alpha | 0.00256847 | 0.406926 | 0.406926 |
| Trichomonas vaginalis | endoplasmin, putative | 0.00218073 | 0.274012 | 0.402403 |
| Trypanosoma cruzi | heat shock protein 90, putative | 0.00256847 | 0.406926 | 0.597597 |
| Trypanosoma brucei | heat shock protein, putative | 0.00336783 | 0.680938 | 1 |
| Trypanosoma cruzi | Heat shock protein 83, putative | 0.00336783 | 0.680938 | 1 |
| Leishmania major | heat shock protein 83-1 | 0.00336783 | 0.680938 | 1 |
| Leishmania major | heat shock protein 83-1 | 0.00336783 | 0.680938 | 1 |
| Trypanosoma cruzi | heat shock protein 85, putative | 0.00256847 | 0.406926 | 0.597597 |
| Wolbachia endosymbiont of Brugia malayi | heat shock protein 90 | 0.00256847 | 0.406926 | 0.5 |
| Trypanosoma cruzi | heat shock protein 85, putative | 0.00336783 | 0.680938 | 1 |
| Onchocerca volvulus | Heat shock protein 75 kDa, mitochondrial homolog | 0.00138137 | 0 | 0.5 |
| Mycobacterium ulcerans | heat shock protein 90 | 0.00256847 | 0.406926 | 0.5 |
| Echinococcus multilocularis | endoplasmin | 0.00256847 | 0.406926 | 0.406926 |
| Echinococcus multilocularis | potassium large conductance calcium activated | 0.00429862 | 1 | 1 |
| Plasmodium vivax | heat shock protein 86, putative | 0.00336783 | 0.680938 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0028333 | 0.497706 | 0.574688 |
| Trypanosoma cruzi | heat shock protein 90, putative | 0.00336783 | 0.680938 | 1 |
| Trypanosoma brucei | heat shock protein 90, putative | 0.00336783 | 0.680938 | 1 |
| Loa Loa (eye worm) | endoplasmin | 0.00336783 | 0.680938 | 0.786261 |
| Schistosoma mansoni | endoplasmin | 0.00336783 | 0.680938 | 0.680938 |
| Leishmania major | heat shock protein 83-1 | 0.00336783 | 0.680938 | 1 |
| Echinococcus multilocularis | heat shock protein 90 | 0.00256847 | 0.406926 | 0.406926 |
| Trypanosoma brucei | Heat shock protein 83, putative | 0.00336783 | 0.680938 | 1 |
| Trichomonas vaginalis | heat shock protein, putative | 0.00256847 | 0.406926 | 0.597597 |
| Echinococcus multilocularis | calcium activated potassium channel | 0.00429862 | 1 | 1 |
| Echinococcus multilocularis | heat shock protein 90 | 0.00336783 | 0.680938 | 0.680938 |
| Echinococcus granulosus | potassium large conductance calcium activated | 0.00429862 | 1 | 1 |
| Brugia malayi | Large-conductance calcium-activated potassium channel Slo-1 (KCNMA) alpha subunit. C. elegans slo-1 ortholog | 0.0028333 | 0.497706 | 0.730913 |
| Echinococcus multilocularis | calcium activated potassium channel variant | 0.00390784 | 0.866046 | 0.866046 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| AC50 (functional) | PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active | ChEMBL. | No reference | |
| AC50 (functional) | = 0.125892541 uM | PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active | ChEMBL. | No reference |
| AC50 (functional) | = 0.794328235 uM | PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active | ChEMBL. | No reference |
| AC50 (functional) | = 3.981071706 uM | PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active | ChEMBL. | No reference |
| AC50 (functional) | = 15.84893192 uM | PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active | ChEMBL. | No reference |
| Activity (binding) | = 5.3 % | Activation of human BKCA alpha channel expressed in HEK293 cells assessed as increase in intracellular calcium level at 100 uM after 30 mins | ChEMBL. | 23707646 |
| Activity (functional) | = 116 % | Percent opening of mouse maxi-K channel expressed in xenopus oocyte at a concentration of 20 micromolar under voltage clamp. | ChEMBL. | 12086481 |
| Activity (binding) | = 116 % | Opening of cloned human maxi-K ion channel expressed in Xenopus laevis oocytes measured as outward current at 20 uM relative to control by voltage clamp method | ChEMBL. | 17266205 |
| Activity (functional) | = 116 % | Percent opening of mouse maxi-K channel expressed in xenopus oocyte at a concentration of 20 micromolar under voltage clamp. | ChEMBL. | 12086481 |
| Activity (binding) | = 116 % | Opening of cloned human maxi-K ion channel expressed in Xenopus laevis oocytes measured as outward current at 20 uM relative to control by voltage clamp method | ChEMBL. | 17266205 |
| Activity (binding) | = 267.5 % | Induction of step pulse-induced human BKalpha channel opening activity expressed in CHO-K1 cells at 30 uM by population patch clamp method relative to control | ChEMBL. | 26707391 |
| Activity (binding) | = 325.2 % | Activation of human BKalpha channel expressed in CHOK1 cells assessed as increase in ionic current at 30 uM by patch clamp method relative to control | ChEMBL. | 18990575 |
| EC40 (binding) | = 0.35 mM | Activation of human BKCA alpha channel expressed in HEK293 cells assessed as increase of rubidium efflux after 10 mins | ChEMBL. | 23707646 |
| EC40 (binding) | = 0.79 mM | Activation of human BKCA alpha/beta1 channel expressed in HEK293 cells assessed as increase of rubidium efflux after 10 mins | ChEMBL. | 23707646 |
| Emax (binding) | = 61.7 % | Activation of human BKCA alpha channel expressed in HEK293 cells assessed as increase of rubidium efflux after 10 mins relative to control | ChEMBL. | 23707646 |
| Emax (binding) | = 76.6 % | Activation of human BKCA alpha/beta1 channel expressed in HEK293 cells assessed as increase of rubidium efflux after 10 mins relative to control | ChEMBL. | 23707646 |
| Emax (binding) | = 91 % | Induction of BK channel mediated vasorelaxation activity in Kcl-induced contraction in Wistar rat aorta | ChEMBL. | 17692999 |
| Emax (binding) | = 94 % | Activation of BK channel in Wistar rat thoracic aorta assessed as relaxation of KCl-induced contraction | ChEMBL. | 18400336 |
| FC (binding) | = 2.8 | Protection against Bacillus anthracis lethal toxin-mediated cytotoxicity in mouse RAW264.7 cells assessed as change in viability at 0.125 to 12.5 uM relative to toxin-treated control | ChEMBL. | 17485504 |
| IC50 (functional) | = -5.4 | Antiplasmodial activity against Plasmodium falciparum 7G8 after 72 hrs by SYBR green assay | ChEMBL. | 19734910 |
| IC50 (functional) | = -5.4 | Antiplasmodial activity against Plasmodium falciparum GB4 after 72 hrs by SYBR green assay | ChEMBL. | 19734910 |
| IC50 (functional) | = -5.1 | Antiplasmodial activity against Plasmodium falciparum W2 after 72 hrs by SYBR green assay | ChEMBL. | 19734910 |
| IC50 (functional) | = -5 | Antiplasmodial activity against Plasmodium falciparum D10 after 72 hrs by SYBR green assay | ChEMBL. | 19734910 |
| IC50 (functional) | = -5 | Antiplasmodial activity against Plasmodium falciparum HB3 after 72 hrs by SYBR green assay | ChEMBL. | 19734910 |
| IC50 (functional) | = -4.9 | Antiplasmodial activity against Plasmodium falciparum Dd2 after 72 hrs by SYBR green assay | ChEMBL. | 19734910 |
| IC50 (functional) | = -4.8 | Antiplasmodial activity against Plasmodium falciparum 3D7 after 72 hrs by SYBR green assay | ChEMBL. | 19734910 |
| IC50 (binding) | = 5.23 | Activation of BK channel-mediated vasorelaxation activity assessed as reduction in KCl-induced contractile tone | ChEMBL. | 19026552 |
| IC50 (binding) | = 5.29 | Activation of BK channel in Wistar rat thoracic aorta assessed as relaxation of KCl-induced contraction | ChEMBL. | 18400336 |
| IC50 (binding) | = 5.3 | Activation of large-conductance calcium-activated potassium channel-mediated vasorelaxation in endothelium-denuded normotensive Wistar rat thoracic aorta assessed as potassium chloride-induced contractile tension | ChEMBL. | 18680269 |
| IC50 (binding) | = 5.36 | Induction of BK channel mediated vasorelaxation activity in Kcl-induced contraction in Wistar rat aorta | ChEMBL. | 17692999 |
| IC50 (binding) | = 3.32 uM | Binding affinity to Hsp90alpha N-terminal ATPase domain by TR-FRET assay based competitive binding assay | ChEMBL. | 21106457 |
| IC50 (binding) | = 81 uM | Inhibition of Hsp90alpha ATPase activity by malachite green ATP-ase assay | ChEMBL. | 21106457 |
| Max_Activity_Concent (functional) | 26 uM | PubChem BioAssay. Thermal shift assay to identify compound binding to Kelch domain of Keap1 protein Measured in Biochemical System Using RT-PCR - 2119-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 0.0047 uM | PUBCHEM_BIOASSAY: qHTS Assay for Substrates of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] | ChEMBL. | No reference |
| Potency (ADMET) | = 0.1259 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ] | ChEMBL. | No reference |
| Potency (ADMET) | = 0.7943 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ] | ChEMBL. | No reference |
| Potency (functional) | = 1.4125 um | PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] | ChEMBL. | No reference |
| Potency (functional) | = 1.7783 um | PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)] | ChEMBL. | No reference |
| Potency (functional) | = 3.9811 um | PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 8.9125 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] | ChEMBL. | No reference |
| Potency (functional) | 8.9125 uM | PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 10 um | PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ] | ChEMBL. | No reference |
| Potency (functional) | = 10 um | PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 10.4179 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) | 12.5893 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 |
| Potency (ADMET) | = 15.8489 um | PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ] | ChEMBL. | No reference |
| Potency (ADMET) | = 15.8489 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ] | ChEMBL. | No reference |
| Potency (functional) | = 16.3601 um | PUBCHEM_BIOASSAY: qHTS Assay for Small Molecule Inhibitors of Mitochondrial Division or Activators of Mitochondrial Fusion. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 17.7828 um | PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ] | ChEMBL. | No reference |
| Potency (functional) | 17.7828 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1473, AID2293, AID2577, AID2578, AID2587, AID2588, AID2589, AID2590, AID2592, AID2593, AID2595, AID2596, AID2597, AID2613, AID2671, AID488845] | ChEMBL. | No reference |
| Potency (functional) | 18.526 uM | PUBCHEM_BIOASSAY: Quantitative high throughput screen for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774] | ChEMBL. | No reference |
| Potency (functional) | 18.526 uM | PUBCHEM_BIOASSAY: Quantitative high throughput screen for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488774] | ChEMBL. | No reference |
| Potency (functional) | 18.526 uM | PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] | ChEMBL. | No reference |
| Potency (functional) | = 19.9526 um | PUBCHEM_BIOASSAY: qHTS Validation Assay for Identification of Novel General Anesthetics. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 19.9526 uM | PUBCHEM_BIOASSAY: HTS Assay for Allosteric Agonists of the Human D1 Dopamine Receptor: Primary Screen for Agonists. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488989, AID488993, AID488995] | ChEMBL. | No reference |
| Potency (binding) | = 22.3872 um | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] | ChEMBL. | No reference |
| Potency (functional) | = 25.1189 um | PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 25.1189 um | PUBCHEM_BIOASSAY: Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV. (Class of assay: confirmatory) [Related pubchem assays: 1705, 1707 ] | ChEMBL. | No reference |
| Potency (functional) | = 25.1189 um | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ] | ChEMBL. | No reference |
| Potency (functional) | 26.6795 uM | PUBCHEM_BIOASSAY: qHTS Assay for Substrates of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771, AID488773, AID587] | ChEMBL. | No reference |
| Potency (functional) | = 31.6228 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 31.6228 uM | PUBCHEM_BIOASSAY: HTS Assay for Allosteric Agonists of the Human D1 Dopamine Receptor: Primary Screen for Antagonists. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488989, AID488993, AID488995] | ChEMBL. | No reference |
| Potency (functional) | 35.4813 uM | PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 39.8107 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 39.8107 um | PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom's syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)] | ChEMBL. | No reference |
| Potency (functional) | = 39.8107 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom's syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom's syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom's syndrome helicase (BLM))] | ChEMBL. | No reference |
| Potency (functional) | 44.6684 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) | 50.1187 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) | 50.1187 uM | PUBCHEM_BIOASSAY: Inhibitors of USP1/UAF1: Pilot qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504878] | ChEMBL. | No reference |
| Potency (functional) | 56.2341 uM | PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 2 (EPAC2): primary screen. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 75.6863 um | PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 79.4328 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) | 89.1251 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 |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Homo sapiens | ChEMBL23 | ||
| Plasmodium falciparum | ChEMBL23 | 19734910 | |
| Saccharomyces cerevisiae | 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
- Search by CAS
- ChEMBL: CHEMBL384903
- PubChem: 4552
Bibliographic References
7 literature references were collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.