Detailed information for compound 36820
Basic information
Technical information
- TDR Targets ID: 36820
- Name: 5-(4-chlorophenyl)-1-(4-methoxyphenyl)-3-(tri fluoromethyl)pyrazole
- MW: 352.738 | Formula: C17H12ClF3N2O
-
H donors: 0
H acceptors: 1
LogP: 5.07
Rotable bonds: 4
Rule of 5 violations (Lipinski): 1 - SMILES: COc1ccc(cc1)n1nc(cc1c1ccc(cc1)Cl)C(F)(F)F
- InChi: 1S/C17H12ClF3N2O/c1-24-14-8-6-13(7-9-14)23-15(10-16(22-23)17(19,20)21)11-2-4-12(18)5-3-11/h2-10H,1H3
- InChiKey: PQUGCKBLVKJMNT-UHFFFAOYSA-N
Network
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Synonyms
- SC 560
- NCGC00094361-02
- NCGC00015933-01
- 5-(4-Chlorophenyl)-1-(4-methoxyphenyl)-3-trifluoromethyl pyrazole
- S2064_SIGMA
- SC-560
- EU-0101086
- 5-(4-Chlorophenyl)-1-(4-methoxyphenyl)-3-trifluoromethylpyrazole
- Lopac-S-2064
- Lopac0_001086
Targets
Known targets for this compound
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
| Species | Potential target | Known druggable target | Length | Alignment span | Identity |
|---|---|---|---|---|---|
| Brugia malayi | Cytochrome P450 family protein | cytochrome P450, family 1, subfamily A, polypeptide 2 | 516 aa | 470 aa | 26.2 % |
| Schistosoma mansoni | amine GPCR | Muscarinic acetylcholine receptor M1 | 460 aa | 463 aa | 27.0 % |
| Loa Loa (eye worm) | hypothetical protein | Muscarinic acetylcholine receptor M1 | 460 aa | 425 aa | 22.1 % |
| Echinococcus multilocularis | serotonin receptor | Muscarinic acetylcholine receptor M1 | 460 aa | 432 aa | 26.6 % |
| Schistosoma japonicum | ko:K04136 adrenergic receptor, alpha 1b, putative | Muscarinic acetylcholine receptor M1 | 460 aa | 462 aa | 23.4 % |
| Mycobacterium tuberculosis | Hypothetical protein | Nonstructural protein 1 | 230 aa | 202 aa | 23.8 % |
| Echinococcus granulosus | biogenic amine 5HT receptor | Muscarinic acetylcholine receptor M1 | 460 aa | 432 aa | 26.6 % |
| Leishmania major | cytochrome p450-like protein | cytochrome P450, family 2, subfamily C, polypeptide 19 | 490 aa | 411 aa | 23.1 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Loa Loa (eye worm) | hypothetical protein | 0.00634921 | 0.5 | 0.5 |
| Schistosoma mansoni | peroxidasin | 0.0111 | 0.1038 | 1 |
| Onchocerca volvulus | Peroxidase homolog | 0.00634921 | 0.5 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.00634921 | 0.5 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.00634921 | 0.5 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.00634921 | 0.5 | 0.5 |
| Brugia malayi | hypothetical protein | 0.0197 | 0.2742 | 0.6103 |
| Onchocerca volvulus | 0.00634921 | 0.5 | 0.5 | |
| Echinococcus granulosus | neuropeptide receptor A26 | 0.0563 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.00634921 | 0.5 | 0.5 |
| Onchocerca volvulus | Peroxidase homolog | 0.0111 | 0.1038 | 0.5 |
| Brugia malayi | Animal haem peroxidase family protein | 0.0111 | 0.1038 | 0.231 |
| Brugia malayi | Animal haem peroxidase family protein | 0.0111 | 0.1038 | 0.231 |
| Onchocerca volvulus | Peroxidasin homolog | 0.00634921 | 0.5 | 0.5 |
| Brugia malayi | Animal haem peroxidase family protein | 0.00634921 | 0.5 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.00634921 | 0.5 | 0.5 |
| Onchocerca volvulus | Chorion peroxidase homolog | 0.00634921 | 0.5 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.00634921 | 0.5 | 0.5 |
| Brugia malayi | hypothetical protein | 0.0111 | 0.1038 | 0.231 |
| Echinococcus granulosus | peroxidasin | 0.00634921 | 0.5 | 0.5 |
| Brugia malayi | Animal haem peroxidase family protein | 0.00634921 | 0.5 | 0.5 |
| Schistosoma mansoni | peroxidasin | 0.00634921 | 0.5 | 0.5 |
| Brugia malayi | Blistered cuticle protein 3 | 0.0111 | 0.1038 | 0.231 |
| Onchocerca volvulus | Peroxidasin homolog | 0.0111 | 0.1038 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.00634921 | 0.5 | 0.5 |
| Loa Loa (eye worm) | animal heme peroxidase | 0.00634921 | 0.5 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.00634921 | 0.5 | 0.5 |
| Onchocerca volvulus | Dual oxidase homolog | 0.0111 | 0.1038 | 0.5 |
| Loa Loa (eye worm) | animal heme peroxidase | 0.00634921 | 0.5 | 0.5 |
| Echinococcus multilocularis | peroxidasin | 0.00634921 | 0.5 | 0.5 |
| Brugia malayi | hypothetical protein | 0.00634921 | 0.5 | 0.5 |
| Brugia malayi | Animal haem peroxidase family protein | 0.0111 | 0.1038 | 0.231 |
| Onchocerca volvulus | Peroxidase homolog | 0.0111 | 0.1038 | 0.5 |
| Onchocerca volvulus | Chorion peroxidase homolog | 0.0111 | 0.1038 | 0.5 |
| Loa Loa (eye worm) | hypoxia-induced factor 1 | 0.0182 | 0.244 | 0.4056 |
| Brugia malayi | Animal haem peroxidase family protein | 0.00634921 | 0.5 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.00634921 | 0.5 | 0.5 |
| Onchocerca volvulus | 0.0111 | 0.1038 | 0.5 | |
| Loa Loa (eye worm) | hypothetical protein | 0.00634921 | 0.5 | 0.5 |
| Loa Loa (eye worm) | follicle stimulating hormone receptor | 0.0285 | 0.4494 | 1 |
| Echinococcus multilocularis | neuropeptide receptor A26 | 0.0563 | 1 | 1 |
| Brugia malayi | hypoxia-induced factor 1 | 0.0182 | 0.244 | 0.5429 |
| Loa Loa (eye worm) | animal heme peroxidase | 0.00634921 | 0.5 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.00634921 | 0.5 | 0.5 |
| Loa Loa (eye worm) | animal heme peroxidase | 0.00634921 | 0.5 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.00634921 | 0.5 | 0.5 |
| Onchocerca volvulus | 0.00634921 | 0.5 | 0.5 | |
| Brugia malayi | Animal haem peroxidase family protein | 0.0111 | 0.1038 | 0.231 |
| Echinococcus multilocularis | neuropeptide s receptor | 0.0563 | 1 | 1 |
| Onchocerca volvulus | Dual oxidase homolog | 0.00634921 | 0.5 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.00634921 | 0.5 | 0.5 |
| Brugia malayi | follicle stimulating hormone receptor | 0.0285 | 0.4494 | 1 |
| Loa Loa (eye worm) | blistered cuticle protein 3 | 0.00634921 | 0.5 | 0.5 |
| Onchocerca volvulus | Peroxidasin homolog | 0.00634921 | 0.5 | 0.5 |
| Onchocerca volvulus | 0.0111 | 0.1038 | 0.5 | |
| Schistosoma mansoni | peroxidasin | 0.0111 | 0.1038 | 1 |
| Onchocerca volvulus | 0.0111 | 0.1038 | 0.5 | |
| Onchocerca volvulus | Peroxidase homolog | 0.00634921 | 0.5 | 0.5 |
| Onchocerca volvulus | Peroxidasin homolog | 0.0111 | 0.1038 | 0.5 |
| Brugia malayi | Peroxidasin | 0.00634921 | 0.5 | 0.5 |
| Onchocerca volvulus | 0.00634921 | 0.5 | 0.5 | |
| Schistosoma mansoni | peroxidasin | 0.00634921 | 0.5 | 0.5 |
| Brugia malayi | Blistered cuticle protein 3 | 0.00634921 | 0.5 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0197 | 0.2742 | 0.4932 |
| Brugia malayi | Animal haem peroxidase family protein | 0.0111 | 0.1038 | 0.231 |
| Brugia malayi | Animal haem peroxidase family protein | 0.00634921 | 0.5 | 0.5 |
| Brugia malayi | Peroxidasin | 0.0111 | 0.1038 | 0.231 |
| Brugia malayi | Animal haem peroxidase family protein | 0.00634921 | 0.5 | 0.5 |
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) | = 0.501187234 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) | = 7.943282347 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) | = 25.11886432 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) | = 39.81071706 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 (functional) | 0 | Antiangiogenic acitivity against HUVEC cells by tube formation assay at 300 uM | ChEMBL. | 16513348 |
| Activity (binding) | = -0.2 % | Inhibition of COX1 in human whole blood assessed as residual PGD2 level at 5 uM after 1 hr by LC-MS/MS analysis relative to control | ChEMBL. | 22449023 |
| Activity (binding) | = 0.1 % | Inhibition of COX1 in human whole blood assessed as reduction in TXB2 production by measuring remaining activity at 5 uM after 1 hr by LC-MS/MS analysis | ChEMBL. | 24183739 |
| Activity (binding) | = 0.2 % | Inhibition of COX1 in human whole blood assessed as residual TXB2 level at 5 uM after 1 hr by LC-MS/MS analysis relative to control | ChEMBL. | 22449023 |
| Activity (binding) | = 12.4 % | Inhibition of COX1 in human whole blood assessed as reduction in PGD2 production by measuring remaining activity at 5 uM after 1 hr by LC-MS/MS analysis | ChEMBL. | 24183739 |
| Delta IOP (functional) | = 0.017 mmHg | Variation of intraocular pressure in second day at a dose of 30 mg/kg by systemic administration of the compound in hypertensive rabbits | ChEMBL. | 14736236 |
| Delta IOP (functional) | = 0.23 mmHg | Variation of intraocular pressure in day one at a dose of 30 mg/kg by systemic administration of the compound in hypertensive rabbits | ChEMBL. | 14736236 |
| Delta IOP (functional) | = 0.25 mmHg | Variation of intraocular pressure in third day at a dose of 30 mg/kg by systemic administration of the compound in hypertensive rabbits | ChEMBL. | 14736236 |
| Delta IOP (functional) | = 0.3 mmHg | Variation of intraocular pressure in fifth day at a dose of 30 mg/kg by systemic administration of the compound in hypertensive rabbits | ChEMBL. | 14736236 |
| Delta IOP (functional) | = 0.34 mmHg | Variation of intraocular pressure in fourth day at a dose of 30 mg/kg at a dose by systemic administration of the compound in hypertensive rabbits | ChEMBL. | 14736236 |
| Delta IOP (functional) | = 0.41 mmHg | Variation of intraocular pressure in sixth day at a dose of 30 mg/kg by systemic administration of the compound in hypertensive rabbits | ChEMBL. | 14736236 |
| Delta IOP (functional) | = 0.52 mmHg | Variation of intraocular pressure in seventh day at a dose of 30 mg/kg by systemic administration of the compound in hypertensive rabbits | ChEMBL. | 14736236 |
| IC50 (binding) | Inhibition of human recombinant COX2 by fluorescence assay | ChEMBL. | 22475926 | |
| IC50 (functional) | = -5 | Antiplasmodial activity against Plasmodium falciparum 3D7 after 72 hrs by SYBR green assay | ChEMBL. | 19734910 |
| IC50 (functional) | = -5 | Antiplasmodial activity against Plasmodium falciparum 7G8 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 GB4 after 72 hrs by SYBR green assay | ChEMBL. | 19734910 |
| IC50 (functional) | = -4.9 | Antiplasmodial activity against Plasmodium falciparum HB3 after 72 hrs by SYBR green assay | ChEMBL. | 19734910 |
| IC50 (functional) | = -4.9 | Antiplasmodial activity against Plasmodium falciparum W2 after 72 hrs by SYBR green assay | ChEMBL. | 19734910 |
| IC50 (binding) | = 7.8 nM | Inhibition of COX1 | ChEMBL. | 21106277 |
| IC50 (binding) | = 9 nM | Inhibition of COX1 | ChEMBL. | 22263894 |
| IC50 (binding) | = 160 nM | Inhibition of COX-1 in human OVCAR3 cells using [14C] arachidonic acid as substrate preincubated for 30 mins before substrate addition measured after 30 mins | ChEMBL. | 22263894 |
| IC50 (functional) | < 0.005 uM | Inhibition of PGF2alpha production in mouse MC9 cells | ChEMBL. | 18498150 |
| IC50 (functional) | < 0.005 uM | Inhibition of PGF2apha production in arachidonic acid-stimulated mouse MC9 cells | ChEMBL. | 18498150 |
| IC50 (binding) | = 0.007 uM | In vitro inhibitory concentration required to block recombinant human prostaglandin G/H synthase 1 (COX-1) | ChEMBL. | 9135032 |
| IC50 (binding) | = 0.007 uM | In vitro inhibitory concentration required to block recombinant human prostaglandin G/H synthase 1 (COX-1) | ChEMBL. | 9135032 |
| IC50 (binding) | = 0.007 uM | Inhibition of ovine COX-1 assessed as inhibition of PGH2 production using arachidonic acid as substrate by TMPD oxidation based colorimetric assay | ChEMBL. | 25768707 |
| IC50 (binding) | = 0.0085 uM | Inhibition of ovine COX1 by fluorescence assay | ChEMBL. | 22475926 |
| IC50 (binding) | = 0.0089 uM | Inhibition of COX1 in human blood assessed as PGE2 level incubated for 15 mins prior to LPS-challenge measured after 24 hrs by enzyme immunoassay | ChEMBL. | 23473947 |
| IC50 (binding) | = 0.01 uM | Inhibition of COX1 by microplate reader | ChEMBL. | 20540535 |
| IC50 (binding) | = 0.077 uM | Inhibition of ovine COX1 by peroxidase activity-based colorimetric assay | ChEMBL. | 24531199 |
| IC50 (binding) | = 6.3 uM | Inhibition of COX2 | ChEMBL. | 22263894 |
| IC50 (binding) | = 74.9 uM | In vitro inhibitory concentration required to block human recombinant prostaglandin G/H synthase 2 (COX-2) | ChEMBL. | 9135032 |
| IC50 (binding) | = 74.9 uM | In vitro inhibitory concentration required to block human recombinant prostaglandin G/H synthase 2 (COX-2) | ChEMBL. | 9135032 |
| IC50 (binding) | = 74.9 uM | Inhibition of ovine COX-2 assessed as inhibition of PGH2 production using arachidonic acid as substrate by TMPD oxidation based colorimetric assay | ChEMBL. | 25768707 |
| IC50 (binding) | > 100 uM | Inhibitory activity of the compound against human carbonic anhydrase I was determined | ChEMBL. | 14736236 |
| IC50 (binding) | > 100 uM | Inhibitory activity of the compound against human carbonic anhydrase II was determined | ChEMBL. | 14736236 |
| IC50 (binding) | > 100 uM | Inhibitory activity of the compound against bovine carbonic anhydrase IV was determined | ChEMBL. | 14736236 |
| IC50 (binding) | > 100 uM | Inhibitory activity of the compound against human carbonic anhydrase IX was determined | ChEMBL. | 14736236 |
| IC50 (binding) | > 100 uM | Inhibitory activity of the compound against human carbonic anhydrase I was determined | ChEMBL. | 14736236 |
| IC50 (binding) | > 100 uM | Inhibitory activity of the compound against human carbonic anhydrase II was determined | ChEMBL. | 14736236 |
| IC50 (binding) | > 100 uM | Inhibitory activity of the compound against bovine carbonic anhydrase IV was determined | ChEMBL. | 14736236 |
| IC50 (binding) | > 100 uM | Inhibitory activity of the compound against human carbonic anhydrase IX was determined | ChEMBL. | 14736236 |
| IC50 (functional) | = 102 uM | Cytotoxicity against human MIAPaCa2 cells after 72 hrs by WST-1 assay | ChEMBL. | 20801552 |
| Inhibition (binding) | Inhibition of cyclooxygenase-1 in Homo sapiens (human) whole blood assessed as TXB2 level at 10 uM by EIA | ChEMBL. | No reference | |
| Inhibition (binding) | = 2 % | Inhibition of ovine COX2 at 50 uM by peroxidase activity-based colorimetric assay | ChEMBL. | 24531199 |
| Inhibition (binding) | = 28.5 % | Inhibition of COX2 at 30 uM | ChEMBL. | 16513348 |
| Inhibition (binding) | = 28.5 % | Inhibition of COX2 at 30 uM | ChEMBL. | 16513348 |
| Inhibition (binding) | = 32.9 % | Inhibition of ovine COX1 at 1 mM by colorimetric assay | ChEMBL. | 20005707 |
| Inhibition (binding) | = 34.9 % | Inhibition of Ovis aries (sheep) COX1 at 1 mM after 5 min by colorimetric analysis | ChEMBL. | No reference |
| Inhibition (binding) | = 36.71 % | Inhibition of Ovis aries (sheep) COX1 at 1 uM after 5 min by colorimetric analysis | ChEMBL. | No reference |
| Inhibition (functional) | = 50 % | Antiangiogenic acitivity against HUVEC cells by tube formation assay at 100 uM | ChEMBL. | 16513348 |
| Inhibition (functional) | = 50 % | Antiangiogenic acitivity against HUVEC cells by tube formation assay at 100 uM | ChEMBL. | 16513348 |
| Inhibition (binding) | = 57.8 % | Percent inhibition of cyclooxygenase-1 at 1 mM upon incubation at 37 degree C. for 6 min in pH 8.5 | ChEMBL. | 16190766 |
| Inhibition (binding) | = 57.8 % | Percent inhibition of cyclooxygenase-1 at 1 mM upon incubation at 37 degree C. for 6 min in pH 8.5 | ChEMBL. | 16190766 |
| Inhibition (binding) | = 61.3 % | Inhibition of COX1 at 100 uM after 15 mins | ChEMBL. | 19775092 |
| Inhibition (functional) | = 79 % | Inhibition of IgE-specific antigen-induced PGF2-alpha release in rat MC9 cells at 0.0005 uM | ChEMBL. | 19178292 |
| Inhibition (functional) | = 79 % | Inhibition of arachidonic acid-induced PGF2-alpha release in rat MC9 cells at 0.0005 uM | ChEMBL. | 19178292 |
| Inhibition (binding) | = 92 % | Inhibition of cyclooxygenase-2 in Homo sapiens (human) whole blood assessed as PGE2 level at 10 uM by EIA | ChEMBL. | No reference |
| Inhibition (binding) | = 95 % | Inhibition of ovine COX1 at 50 uM by peroxidase activity-based colorimetric assay | ChEMBL. | 24531199 |
| Inhibition (binding) | = 95.1 % | Inhibition of COX1 at 30 uM | ChEMBL. | 16513348 |
| Inhibition (binding) | = 95.1 % | Inhibition of COX1 at 30 uM | ChEMBL. | 16513348 |
| Inhibition (binding) | = 100 % | Inhibition of ovine COX1 using PGEH2 as substrate at 10 uM after 10 mins by EIA | ChEMBL. | 25596758 |
| LD50 (functional) | > 100 uM | Cytotoxicity against HUVEC cell line | ChEMBL. | 16513348 |
| LD50 (functional) | > 100 uM | Cytotoxicity against HUVEC cell line | ChEMBL. | 16513348 |
| Potency (functional) | = 5.0119 um | PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ] | ChEMBL. | No reference |
| Potency (functional) | = 5.0119 um | PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ] | ChEMBL. | No reference |
| Potency (functional) | = 5.0119 um | PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 918 ] | ChEMBL. | No reference |
| Potency (functional) | = 5.0119 um | PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 917 ] | ChEMBL. | No reference |
| Potency (functional) | = 5.6234 um | PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (ADMET) | = 7.9433 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 (functional) | = 10 um | PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 15.8489 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 17.7828 um | PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Measurement of IP-One Response. (Class of assay: confirmatory) | 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) | = 19.9526 um | PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 19.9526 um | PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (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 (ADMET) | = 25.1189 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) | = 28.1838 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) | = 28.1838 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 (binding) | 28.1838 uM | PUBCHEM_BIOASSAY: qHTS Assay for Compounds Blocking the Interaction Between CBF-beta and RUNX1 for the Treatment of Acute Myeloid Leukemia. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1484, AID504370, AID504374, AID504375] | ChEMBL. | No reference |
| Potency (functional) | 31.6228 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) | 31.6228 uM | PUBCHEM_BIOASSAY: qHTS Assay for Small Molecule Inhibitors of the Human hERG Channel Activity. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 37.6858 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 (ADMET) | = 39.8107 um | PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ] | ChEMBL. | No reference |
| Potency (ADMET) | = 39.8107 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) | = 44.6684 um | PUBCHEM_BIOASSAY: qHTS Validation Assay for Identification of Novel General Anesthetics. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 56.2341 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) | = 84.9214 um | PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) | ChEMBL. | No reference |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Mus musculus | ChEMBL23 | 18498150 | |
| Plasmodium falciparum | ChEMBL23 | 19734910 |
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: CHEMBL26915
- PubChem: 4306515
Bibliographic References
12 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.