AIM-Harvard/TrialPanorama-filtered huggingface dataset:
Drug: oxiconazole
Target: Cytochrome P450 2C19 (Enzyme)
Gene: CYP2C19
UniProt: P33261 (CP2CJ_HUMAN)
Organism: Homo sapiens
Activity: IC50 = 7.398
Assay: DRUGMATRIX: CYP450, 2C19 enzyme inhibition (substrate: 3-Cyano-7-ethoxycoumarin)
Drug: oxiconazole
Target: Thromboxane-A synthase (Enzyme)
Gene: TBXAS1
UniProt: P24557 (THAS_HUMAN)
Organism: Homo sapiens
Activity: IC50 = 6.209
Assay: DRUGMATRIX: Thromboxane Synthetase enzyme inhibition (substrate: PGH2)
Drug: oxiconazole
Target: Indoleamine 2,3-dioxygenase 1 (Enzyme)
Gene: IDO1
UniProt: P14902 (I23O1_HUMAN)
Organism: Homo sapiens
Activity: IC50 = 4.55
Drug: oxiconazole
Target: Substance-K receptor (GPCR)
Gene: TACR2
UniProt: P21452 (NK2R_HUMAN)
Organism: Homo sapiens
Activity: Ki = 5.969
Assay: DRUGMATRIX: Tachykinin NK2  radioligand binding (ligand: [3H] SR-48968)
Drug: oxiconazole
Target: 5-hydroxytryptamine receptor 1A (GPCR)
Gene: Htr1a
UniProt: P19327 (5HT1A_RAT)
Organism: Rattus norvegicus
Activity: IC50 = 5.25
Drug: oxybenzone
Target: Hormone-sensitive lipase (Enzyme)
Gene: Lipe
UniProt: P15304 (LIPS_RAT)
Organism: Rattus norvegicus
Activity: IC50 = 5.49
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Drug: oxycinchophen
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (Enzyme)
Gene: DHODH
UniProt: Q02127 (PYRD_HUMAN)
Organism: Homo sapiens
Activity: IC50 = 4.92
Assay: Inhibition of human recombinant DHOD expressed in Escherichia coli
Drug: oxycinchophen
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Enzyme)
Gene: PDE10A
UniProt: Q9Y233 (PDE10_HUMAN)
Organism: Homo sapiens
Activity: Kd = 4.82
Assay: Binding affinity to human PDE10A catalytic domain expressed in Escherichia coli BL21-Gold(DE3) after 15 mins by SPR inhibition in solution assay
Drug: pentazocine
Target: Mu-type opioid receptor (GPCR)
Gene: OPRM1
UniProt: P35372 (OPRM_HUMAN)
Organism: Homo sapiens
Activity: Ki = 8.409
Drug: pentazocine
Target: Sigma non-opioid intracellular receptor 1 (Membrane receptor)
Gene: SIGMAR1
UniProt: Q99720 (SGMR1_HUMAN)
Organism: Homo sapiens
Activity: EC50 = 8.76
Action type: MODULATOR
Drug: pentazocine
Target: Kappa-type opioid receptor (GPCR)
Gene: OPRK1
UniProt: P41145 (OPRK_HUMAN)
Organism: Homo sapiens
Activity: Ki = 8.658
Drug: pentazocine
Target: Delta-type opioid receptor (GPCR)
Gene: OPRD1
UniProt: P41143 (OPRD_HUMAN)
Organism: Homo sapiens
Activity: EC50 = 7.307
Drug: pentazocine
Target: Mu-type opioid receptor (GPCR)
Gene: Oprm1
UniProt: P33535 (OPRM_RAT)
Organism: Rattus norvegicus
Activity: Ki = 8.16
Assay: Binding affinity to Opioid receptor mu 1 in rat brain using [3H]-NAL as radioligand
Drug: pentazocine
Target: Kappa-type opioid receptor (GPCR)
Gene: OPRK1
UniProt: P41144 (OPRK_CAVPO)
Organism: Cavia porcellus
Activity: Ki = 7.12
Assay: Binding affinity to Opioid receptor kappa 1 in guinea pig cortex using [3H]EKC as radioligand
Drug: pentazocine
Target: Sigma non-opioid intracellular receptor 1 (Membrane receptor)
Gene: Sigmar1
UniProt: Q9R0C9 (SGMR1_RAT)
Organism: Rattus norvegicus
Activity: Ki = 7.92
Assay: Displacement of (+)-[3H]pentazocine from sigma1 receptor in Sprague-Dawley rat cerebral membrane after 90 mins by liquid scintillation counting
Drug: pentazocine
Target: Sigma non-opioid intracellular receptor 1 (Membrane other)
Gene: SIGMAR1
UniProt: Q60492 (SGMR1_CAVPO)
Organism: Cavia porcellus
Activity: Ki = 8.27
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain cortex membranes incubated for 120 mins by scintillation counting method
Drug: pentazocine
Target: Opioid receptor (GPCR)
Gene: Oprd1|Oprm1|Oprk1|Sigmar1
UniProt: P33533|P33535|P34975|Q9R0C9 (OPRD_RAT|OPRM_RAT|OPRK_RAT|SGMR1_RAT)
Organism: Rattus norvegicus
Activity: IC50 = 7.9
Assay: Inhibition of [3H]-Naloxone binding to rat brain membrane without NaCl
Drug: phenacaine
Target: Sodium channel alpha subunits; brain (Types I, II, III) (Ion channel)
Gene: SCN1A|SCN2A|SCN3A
UniProt: P35498|Q99250|Q9NY46 (SCN1A_HUMAN|SCN2A_HUMAN|SCN3A_HUMAN)
Organism: Homo sapiens
Activity: IC50 = 5.77
Assay: Inhibition of binding of Batrachotoxinin [3H]BTX-B to high affinity sites on voltage dependent sodium channels in a vesicular preparation from guinea pig cerebral cortex
Drug: picloxydine
Target: Acetylcholinesterase (Enzyme)
Gene: ache
UniProt: O42275 (ACES_ELEEL)
Organism: Electrophorus electricus
Activity: Ki = 4.66
Assay: Competitive inhibition of Electrophorus electricus acetylcholinesterase in presence of varying acetylthiocholine iodide substrate level preincubated for 20 mins followed by substrate addition measured every 1 min for 30 mins
Drug: picloxydine
Target: Cholinesterase (Enzyme)
Gene: BCHE
UniProt: P81908 (CHLE_HORSE)
Organism: Equus caballus
Activity: Ki = 6.21
Assay: Competitive inhibition of equine serum butyrylcholinesterase in presence of varying butyrylthiocholine iodide substrate level preincubated for 20 mins followed by substrate addition measured every 1 min for 30 mins
Drug: adipic acid
Target: Solute carrier family 22 member 6 (Transporter)
Gene: Slc22a6
UniProt: Q8VC69 (S22A6_MOUSE)
Organism: Mus musculus
Activity: Ki = 6.39
Assay: Inhibition of mouse Oat1-mediated [3H]PAH uptake in Xenopus oocytes after 1 hr
Drug: podophyllotoxin
Target: Cytochrome P450 3A4 (Enzyme)
Gene: CYP3A4
UniProt: P08684 (CP3A4_HUMAN)
Organism: Homo sapiens
Activity: IC50 = 6.222
Assay: DRUGMATRIX: CYP450, 3A4 enzyme inhibition (substrate: 7-Benzyloxy-4-(trifluoromethyl)-coumarin)
Drug: podophyllotoxin
Target: Glucocorticoid receptor (Nuclear hormone receptor)
Gene: NR3C1
UniProt: P04150 (GCR_HUMAN)
Organism: Homo sapiens
Activity: IC50 = 7.85
Assay: Inhibition of human glucocorticoid receptor
Drug: podophyllotoxin
Target: Cytochrome P450 2C9 (Enzyme)
Gene: CYP2C9
UniProt: P11712 (CP2C9_HUMAN)
Organism: Homo sapiens
Activity: IC50 = 5.398
Assay: DRUGMATRIX: CYP450, 2C9 enzyme inhibition (substrate: 3-Cyano-7-ethoxycoumarin)
Drug: podophyllotoxin
Target: Cytochrome P450 2C19 (Enzyme)
Gene: CYP2C19
UniProt: P33261 (CP2CJ_HUMAN)
Organism: Homo sapiens
Activity: IC50 = 5.301
Assay: DRUGMATRIX: CYP450, 2C19 enzyme inhibition (substrate: 3-Cyano-7-ethoxycoumarin)
Drug: podophyllotoxin
Target: Regulatory protein E2 (Unclassified)
Gene: E2
UniProt: P04015 (VE2_HPV11)
Organism: Human papillomavirus type 11
Activity: Kd = 4.7
Assay: Binding affinity to HPV11 recombinant E2 protein by surface plasmon resonance method
Drug: podophyllotoxin
Target: Tubulin alpha-1A chain (Structural)
Gene: TUBA1A
UniProt: P02550 (TBA1A_PIG)
Organism: Sus scrofa
Activity: IC50 = 6.34
Assay: Inhibition of tubulin polymerization. (ITP)
Drug: podophyllotoxin
Target: Regulatory protein E2 (Unclassified)
Gene: E2
UniProt: P03118 (VE2_HPV1A)
Organism: Human papillomavirus type 1a
Activity: Kd = 5.98
Assay: Binding affinity to HPV1a recombinant E2 protein hinge domain by surface plasmon resonance assay
Drug: podophyllotoxin
Target: Tubulin (Structural)
Gene: TUBB4A|TUBB|TUBA1B|TUBA4A|TUBB4B|TUBB3|TUBA3C|TUBB2A|TUBB8|TUBA3E|TUBA1A|TUBA1C|TUBB6|TUBB2B|TUBB1
UniProt: P04350|P07437|P68363|P68366|P68371|Q13509|Q13748|Q13885|Q3ZCM7|Q6PEY2|Q71U36|Q9BQE3|Q9BUF5|Q9BVA1|Q9H4B7 (TBB4A_HUMAN|TBB5_HUMAN|TBA1B_HUMAN|TBA4A_HUMAN|TBB4B_HUMAN|TBB3_HUMAN|TBA3C_HUMAN|TBB2A_HUMAN|TBB8_HUMAN|TBA3E_HUMAN|TBA1A_HUMAN|TBA1C_HUMAN|TBB6_HUMAN|TBB2B_HUMAN|TBB1_HUMAN)
Organism: Homo sapiens
Activity: IC50 = 6
Assay: In vitro inhibition of mammalian tubulin polymerization by 50%
Drug: podophyllotoxin
Target: Tubulin (Structural)
Gene: TUBB2B
UniProt: Q6B856|Q862F3|Q862L2 (TBB2B_BOVIN|Q862F3_BOVIN|Q862L2_BOVIN)
Organism: Bos taurus
Activity: IC50 = 6.34
Assay: Inhibition of bovine brain tubulin polymerization (ITP).
Drug: podophyllotoxin
Target: Tubulin (Structural)
Gene: TUBA1A
UniProt: P02550|P02554 (TBA1A_PIG|TBB_PIG)
Organism: Sus scrofa
Activity: Ki = 5.66
Assay: Binding affinity against tubulin using [3H]colchicine as radioligand
Drug: podophyllotoxin
Target: Human papillomavirus regulatory protein E2 (Unclassified)
Gene: E2
UniProt: P03120 (VE2_HPV16)
Organism: Human papillomavirus type 16
Activity: Kd = 4.15
Assay: Binding affinity to HPV16 recombinant E2 protein by surface plasmon resonance method
Drug: polyestradiol phosphate
Target: Estrogen receptor (Nuclear hormone receptor)
Gene: ESR1
UniProt: P03372 (ESR1_HUMAN)
Organism: Homo sapiens
Action type: AGONIST
Assay: Mechanism of Action; CHEMBL206; SINGLE PROTEIN
Drug: posaconazole
Target: Cytochrome P450 3A4 (Enzyme)
Gene: CYP3A4
UniProt: P08684 (CP3A4_HUMAN)
Organism: Homo sapiens
Drug: posaconazole
Target: Lanosterol 14-alpha demethylase (Enzyme)
Gene: ERG11
UniProt: P10613 (CP51_CANAL)
Organism: Candida albicans (strain SC5314 / ATCC MYA-2876)
Activity: MIC = 9.398
Action type: INHIBITOR
Drug: posaconazole
Target: 14-alpha sterol demethylase Cyp51A (Enzyme)
UniProt: Q4WNT5 (Q4WNT5_ASPFU)
Organism: Neosartorya fumigata (strain ATCC MYA-4609 / Af293 / CBS 101355 / FGSC A1100)
Activity: Kd = 5.57
Assay: Binding affinity to Aspergillus fumigatus AF293 sterol 14-alpha demethylase isoenzyme A expressed in Escherichia coli
Drug: posaconazole
Target: 14-alpha sterol demethylase (Enzyme)
Gene: cyp51B
UniProt: Q96W81 (Q96W81_ASPFM)
Organism: Neosartorya fumigata
Activity: Kd = 7.14
Assay: Binding affinity to Aspergillus fumigatus AF293 sterol 14-alpha demethylase isoenzyme B expressed in Escherichia coli assessed as tight binding affinity constant
Drug: posaconazole
Target: Sterol 14-alpha demethylase (Enzyme)
Gene: CYP51
UniProt: Q7Z1V1 (CP51_TRYCC)
Organism: Trypanosoma cruzi (strain CL Brener)
Activity: IC50 = 7.32
Assay: Inhibition of recombinant Trypanosoma cruzi Tulahuen CYP51 expressed in Escherichia coli JM109 cell membranes assessed as inhibition of microbe growth by fluorescence based analysis
Drug: posaconazole
Target: 7-alpha-hydroxycholest-4-en-3-one 12-alpha-hydroxylase (Enzyme)
Gene: CYP8B1
UniProt: Q9UNU6 (CP8B1_HUMAN)
Organism: Homo sapiens
Activity: IC50 = 5.42
Assay: Inhibition of CYP8B1 in human liver microsomes using D7-7alpha-hydroxy-4-cholesten-3-one as substrate preincubated for 20 mins followed by substrate addition in presence of NADPH by UPLC-ESI-MS/MS analysis
Drug: practolol
Target: Beta-1 adrenergic receptor (GPCR)
Gene: ADRB1
UniProt: P08588 (ADRB1_HUMAN)
Organism: Homo sapiens
Activity: Ki = 6.8
Action type: ANTAGONIST
Drug: practolol
Target: Beta-2 adrenergic receptor (GPCR)
Gene: Adrb2
UniProt: Q8K4Z4 (ADRB2_CAVPO)
Organism: Cavia porcellus
Activity: Kd = 5.8
Assay: Ability to block Beta-2 adrenergic receptor in guinea pig trachea preparation
Drug: practolol
Target: Beta-2 adrenergic receptor (GPCR)
Gene: ADRB2
UniProt: Q28044 (ADRB2_BOVIN)
Organism: Bos taurus
Activity: Kd = 4.69
Assay: Affinity for cow beta-2 adrenergic receptor by measuring displacement (-)-[3H]dihydroalprenolol (DHA)
Drug: practolol
Target: Beta-1 adrenergic receptor (GPCR)
Gene: Adrb1
UniProt: P18090 (ADRB1_RAT)
Organism: Rattus norvegicus
Activity: Kd = 6.47
Assay: Antagonist activity at beta1 adrenergic receptor in isolated rat atria
Drug: practolol
Target: Beta-1 adrenergic receptor (GPCR)
Gene: ADRB1
UniProt: B0FL73 (B0FL73_CAVPO)
Organism: Cavia porcellus
Activity: Kd = 6.98
Assay: In vitro beta-1 adrenergic receptor activity was determined via inhibition of the positive chronotropic actions of isoproterenol in isolated guinea pig atrial preparations
Drug: practolol
Target: Beta-2 adrenergic receptor (GPCR)
Gene: Adrb2
UniProt: P18762 (ADRB2_MOUSE)
Organism: Mus musculus
Activity: Ki = 4.87
Assay: Ki value was determined by accumulation of c-AMP in S-49 mouse lymphoma cells (Beta2).
Drug: pramocaine
Target: Sigma non-opioid intracellular receptor 1 (Membrane receptor)
Gene: SIGMAR1
UniProt: Q99720 (SGMR1_HUMAN)
Organism: Homo sapiens
Activity: Ki = 7.292
Assay: DRUGMATRIX: Sigma1 radioligand binding (ligand: [3H] Haloperidol)
Drug: pramocaine
Target: Membrane-associated progesterone receptor component 1 (Membrane receptor)
Gene: Pgrmc1
UniProt: P70580 (PGRC1_RAT)
Organism: Rattus norvegicus
Activity: Ki = 6.199
Assay: DRUGMATRIX: Sigma2 radioligand binding (ligand: [3H] Ifenprodil)
Drug: pramocaine
Target: Sodium channel alpha subunits; brain (Types I, II, III) (Ion channel)
Gene: SCN1A|SCN2A|SCN3A
UniProt: P35498|Q99250|Q9NY46 (SCN1A_HUMAN|SCN2A_HUMAN|SCN3A_HUMAN)
Organism: Homo sapiens
Activity: IC50 = 4.67
Assay: Inhibition of binding of Batrachotoxinin [3H]BTX-B to high affinity sites on voltage dependent sodium channels in a vesicular preparation from guinea pig cerebral cortex
Drug: propamidine
Target: Trypsin-1 (Enzyme)
Gene: PRSS1
UniProt: P07477 (TRY1_HUMAN)
Organism: Homo sapiens
Activity: Ki = 5.48
Assay: Inhibition of trypsin by amidase assay.
Drug: propamidine
Target: Acrosin (Enzyme)
Gene: ACR
UniProt: P08001 (ACRO_PIG)
Organism: Sus scrofa
Activity: Ki = 5.46
Assay: Reversible competitive inhibition of boar spermatozoa acrosin using BzArgOEt as substrate by Dixon plot analysis
Drug: propoxycaine
Target: Sodium channel alpha subunits; brain (Types I, II, III) (Ion channel)
Gene: SCN1A|SCN2A|SCN3A
UniProt: P35498|Q99250|Q9NY46 (SCN1A_HUMAN|SCN2A_HUMAN|SCN3A_HUMAN)
Organism: Homo sapiens
Activity: IC50 = 4.62
Action type: BLOCKER
Assay: Inhibition of binding of Batrachotoxinin [3H]BTX-B to high affinity sites on voltage dependent sodium channels in a vesicular preparation from guinea pig cerebral cortex
Drug: protoporphyrin
Target: Zinc finger protein mex-5 (Cytosolic other)
Gene: mex-5
UniProt: Q9XUB2 (MEX5_CAEEL)
Organism: Caenorhabditis elegans
Activity: EC50 = 5.05
Assay: Active
Drug: protoporphyrin
Target: Cytoplasmic zinc-finger protein (Unclassified)
Gene: pos-1
UniProt: G5EF15 (G5EF15_CAEEL)
Organism: Caenorhabditis elegans
Activity: EC50 = 5
Assay: Active
Drug: prucalopride
Target: D(4) dopamine receptor (GPCR)
Gene: DRD4
UniProt: P21917 (DRD4_HUMAN)
Organism: Homo sapiens
Activity: Ki  5.629
Drug: prucalopride
Target: 5-hydroxytryptamine receptor 3A (Ion channel)
Gene: HTR3A
UniProt: P46098 (5HT3A_HUMAN)
Organism: Homo sapiens
Activity: Ki = 5.4
Assay: Binding affinity at 5HT3 receptor
Drug: prucalopride
Target: 5-hydroxytryptamine receptor 4 (GPCR)
Gene: Htr4
UniProt: Q62758 (5HT4R_RAT)
Organism: Rattus norvegicus
Activity: EC50 = 7.58
Assay: Agonist activity at rat 5HT4e receptor expressed in HEK293 cells assessed as cAMP level after 30 mins by HTRF assay
Drug: prucalopride
Target: 5-hydroxytryptamine receptor 4 (GPCR)
Gene: HTR4
UniProt: Q13639 (5HT4R_HUMAN)
Organism: Homo sapiens
Activity: Ki = 8.6
Action type: AGONIST
Assay: Binding affinity at 5HT4 receptor
Drug: homonicotinic acid
Target: Hydroxycarboxylic acid receptor 2 (GPCR)
Gene: HCAR2
UniProt: Q8TDS4 (HCAR2_HUMAN)
Organism: Homo sapiens
Activity: EC50 = 5.3
Action type: AGONIST
Drug: pyridoxal phosphate
Target: P2X purinoceptor 1 (Ion channel)
Gene: P2RX1
UniProt: P51575 (P2RX1_HUMAN)
Organism: Homo sapiens
Activity: IC50 = 5
Assay: Antagonist activity at P2X1 receptor (unknown origin)
Drug: pyrithione
Target: Carbonic anhydrase 4 (Enzyme)
Gene: CA4
UniProt: P22748 (CAH4_HUMAN)
Organism: Homo sapiens
Activity: Ki = 5.21
Assay: Inhibition of human recombinant carbonic anhydrase 4 preincubated for 15 mins to 72 hrs measured after 15 mins by stopped flow CO2 hydration method
Drug: pyrithione
Target: Carbonic anhydrase 9 (Enzyme)
Gene: CA9
UniProt: Q16790 (CAH9_HUMAN)
Organism: Homo sapiens
Activity: Ki = 5.76
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins to 72 hrs measured after 15 mins by stopped flow CO2 hydration method
Drug: pyrithione
Target: Carbonic anhydrase 12 (Enzyme)
Gene: CA12
UniProt: O43570 (CAH12_HUMAN)
Organism: Homo sapiens
Activity: Ki = 5.27
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins to 72 hrs measured after 15 mins by stopped flow CO2 hydration method
Drug: pyrithione
Target: Carbonic anhydrase 5A, mitochondrial (Enzyme)
Gene: CA5A
UniProt: P35218 (CAH5A_HUMAN)
Organism: Homo sapiens
Activity: Ki = 5.29
Assay: Inhibition of human recombinant carbonic anhydrase 5A preincubated for 15 mins to 72 hrs measured after 15 mins by stopped flow CO2 hydration method
Drug: pyrithione
Target: Carbonic anhydrase 5B, mitochondrial (Enzyme)
Gene: CA5B
UniProt: Q9Y2D0 (CAH5B_HUMAN)
Organism: Homo sapiens
Activity: Ki = 5.45
Assay: Inhibition of human recombinant carbonic anhydrase 5B preincubated for 15 mins to 72 hrs measured after 15 mins by stopped flow CO2 hydration method
Drug: pyrithione
Target: Carbonic anhydrase 7 (Enzyme)
Gene: CA7
UniProt: P43166 (CAH7_HUMAN)
Organism: Homo sapiens
Activity: Ki = 5.11
Assay: Inhibition of human recombinant carbonic anhydrase 7 preincubated for 15 mins to 72 hrs measured after 15 mins by stopped flow CO2 hydration method
Drug: pyrithione
Target: Carbonic anhydrase 3 (Enzyme)
Gene: CA3
UniProt: P07451 (CAH3_HUMAN)
Organism: Homo sapiens
Activity: Ki = 5.79
Assay: Inhibition of human recombinant carbonic anhydrase 3 preincubated for 15 mins to 72 hrs measured after 15 mins by stopped flow CO2 hydration method
Drug: pyrithione
Target: Carbonic anhydrase 6 (Enzyme)
Gene: CA6
UniProt: P23280 (CAH6_HUMAN)
Organism: Homo sapiens
Activity: Ki = 5.62
Assay: Inhibition of human recombinant carbonic anhydrase 6 preincubated for 15 mins to 72 hrs measured after 15 mins by stopped flow CO2 hydration method
Drug: pyrithione
Target: Carbonic anhydrase 14 (Enzyme)
Gene: CA14
UniProt: Q9ULX7 (CAH14_HUMAN)
Organism: Homo sapiens
Activity: Ki = 5.54
Assay: Inhibition of human recombinant carbonic anhydrase 14 preincubated for 15 mins to 72 hrs measured after 15 mins by stopped flow CO2 hydration method
Drug: pyrithione
Target: Carbonic anhydrase 13 (Enzyme)
Gene: CA13
UniProt: Q8N1Q1 (CAH13_HUMAN)
Organism: Homo sapiens
Activity: Ki = 5.38
Assay: Inhibition of human recombinant carbonic anhydrase 13 preincubated for 15 mins to 72 hrs measured after 15 mins by stopped flow CO2 hydration method
Drug: pyrithione
Target: FAD-linked sulfhydryl oxidase ALR (Enzyme)
Gene: GFER
UniProt: P55789 (ALR_HUMAN)
Organism: Homo sapiens
Activity: AC50 = 6.36
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Drug: pyrithione
Target: Protein-lysine 6-oxidase (Enzyme)
Gene: LOX
UniProt: P28300 (LYOX_HUMAN)
Organism: Homo sapiens
Activity: IC50 = 4.48
Assay: Inhibition of recombinant human LOX expressed in HEK293 cells using diaminopentane as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorimetric method
Drug: pyrithione
Target: Lysyl oxidase homolog 3 (Enzyme)
Gene: LOXL3
UniProt: P58215 (LOXL3_HUMAN)
Organism: Homo sapiens
Activity: IC50 = 4.92
Assay: Inhibition of recombinant human LOXL3 expressed in CHO cells using diaminopentane as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorimetric method
Drug: pyrithione
Target: Lysyl oxidase homolog 4 (Enzyme)
Gene: LOXL4
UniProt: Q96JB6 (LOXL4_HUMAN)
Organism: Homo sapiens
Activity: IC50 = 4.82
Assay: Inhibition of recombinant human LOXL4 expressed in baculovirus infected insect cells using diaminopentane as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorimetric method
Drug: pyrithione
Target: Lysyl oxidase homolog 2 (Enzyme)
Gene: LOXL2
UniProt: Q9Y4K0 (LOXL2_HUMAN)
Organism: Homo sapiens
Activity: IC50 = 4.75
Assay: Inhibition of recombinant LOXL2 (unknown origin) expressed in NS0 cells using diaminopentane as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorimetric method
Drug: pyrovalerone
Target: Sodium-dependent serotonin transporter (Transporter)
Gene: SLC6A4
UniProt: P31645 (SC6A4_HUMAN)
Organism: Homo sapiens
Activity: Ki = 5.42
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cells
Drug: pyrovalerone
Target: Sodium-dependent noradrenaline transporter (Transporter)
Gene: SLC6A2
UniProt: P23975 (SC6A2_HUMAN)
Organism: Homo sapiens
Activity: Ki = 6.71
Assay: Displacement of [125I]RTI-55 from human NET expressed in HEK293 cells
Drug: pyrovalerone
Target: Sodium-dependent dopamine transporter (Transporter)
Gene: SLC6A3
UniProt: Q01959 (SC6A3_HUMAN)
Organism: Homo sapiens
Activity: Ki = 8.1
Assay: Displacement of [3H]WIN-35428 from human dopamine transporter expressed in mouse N2A cells by scintillation counting
Drug: quercetin
Target: Prostaglandin G/H synthase 2 (Enzyme)
Gene: PTGS2
UniProt: P35354 (PGH2_HUMAN)
Organism: Homo sapiens
Activity: IC50 = 4.54
Assay: Inhibition of human recombinant COX2 expressed in insect Sf21 cells by EIA assay
Drug: quercetin
Target: Urokinase-type plasminogen activator (Enzyme)
Gene: PLAU
UniProt: P00749 (UROK_HUMAN)
Organism: Homo sapiens
Activity: IC50 = 4.92
Assay: Inhibition of urokinase amidolytic activity (unknown origin)
Drug: quercetin
Target: Multidrug resistance protein 1 (Transporter)
Gene: ABCB1
UniProt: P08183 (MDR1_HUMAN)
Organism: Homo sapiens
Activity: Kd = 5.15
Assay: Binding affinity to ABCB1 nucleotide binding domain 2
Drug: quercetin
Target: Adenosine receptor A3 (GPCR)
Gene: ADORA3
UniProt: P0DMS8 (AA3R_HUMAN)
Organism: Homo sapiens
Activity: Ki = 4.52
Assay: Displacement of [125I]AB-MECA binding to human Adenosine A3 receptor expressed in HEK293 cells
Drug: quercetin
Target: D(4) dopamine receptor (GPCR)
Gene: DRD4
UniProt: P21917 (DRD4_HUMAN)
Organism: Homo sapiens
Activity: Ki = 5.11
Assay: Binding affinity to dopamine D4 receptor
Drug: quercetin
Target: Carbonic anhydrase 2 (Enzyme)
Gene: CA2
UniProt: P00918 (CAH2_HUMAN)
Organism: Homo sapiens
Activity: Ki = 5.6
Assay: Inhibition of human CA2 by stopped-flow CO2 hydration assay
Drug: quercetin
Target: Multidrug resistance-associated protein 1 (Transporter)
Gene: ABCC1
UniProt: P33527 (MRP1_HUMAN)
Organism: Homo sapiens
Activity: Ki = 5.62
Assay: Inhibition of MRP1 transfected in human HeLa cells assessed as inhibition of [3H]LTC4 transport by rapid filtration assay
Drug: quercetin
Target: ATP-binding cassette sub-family G member 2 (Transporter)
Gene: ABCG2
UniProt: Q9UNQ0 (ABCG2_HUMAN)
Organism: Homo sapiens
Activity: IC50 = 5.16
Assay: Inhibition of BCRP expressed in MDCK cells using Hoechst 33342 staining
Drug: quercetin
Target: Carbonic anhydrase 1 (Enzyme)
Gene: CA1
UniProt: P00915 (CAH1_HUMAN)
Organism: Homo sapiens
Activity: Ki = 5.57
Assay: Inhibition of human CA1 by stopped-flow CO2 hydration assay
Drug: quercetin
Target: Cytochrome P450 2C8 (Enzyme)
Gene: CYP2C8
UniProt: P10632 (CP2C8_HUMAN)
Organism: Homo sapiens
Activity: IC50 = 5.46
Assay: Fluorescent High Throughput P450 Assay: The interaction of SC12 with cytochrome P450 enzymes was tested using Fluorescent High Throughput P450 assays (Gentest) The IC50s of the compounds was calculated on isoenzymes (CYP1A2, CYP2C9, CYP2C19, CYP2C8, CYP2B6, CYP2D6, CYP2E1, CYP3A4 and CYP3A5). Inhibition of the P450 isoforms was measured in specific assays using specific substrates that become fluorescent upon CYP metabolism. Compounds, dissolved in ACN (acetonitrile) (CYP2E1, CYP2C8, CYP2B6, CYP3A5) or DMSO (all remaining isoforms), were tested in duplicate (n=2) in concentration-response curves (eight concentrations) in a 96-well plate containing incubation/NADPH regenerating buffer. Specific isoenzymes and substrates were added and incubated at 37° C. Reactions were terminated at different times, depending on the assays, and plates read on a Fluoroskan Ascent at the appropriate emission/excitation wavelengths. Concentration-response curves performed in duplicate for known i
Drug: quercetin
Target: Calmodulin (Cytosolic other)
Gene: CALM1|CALM2|CALM3
UniProt: P0DP23|P0DP24|P0DP25 (CALM1_HUMAN|CALM2_HUMAN|CALM3_HUMAN)
Organism: Homo sapiens
Activity: IC50 = 4.89
Assay: Inhibition of human recombinant calmodulin assessed as inhibition of calmodulin-sensitive cAMP phosphodiesterase activation after 15 mins by spectrophotometric analysis
Drug: quercetin
Target: Carbonic anhydrase 4 (Enzyme)
Gene: CA4
UniProt: P22748 (CAH4_HUMAN)
Organism: Homo sapiens
Activity: Ki = 5.1
Assay: Inhibition of human CA4 by stopped-flow CO2 hydration assay