lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: YOSHYTLCDANDAN-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Antagonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.54, ALogP 4.78, HBA 5, HBD 1, PSA 87.13, QED 0.59
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
InChIKey: HYIMSNHJOBLJNT-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R0V5
Assay: Inhibition of mouse Ido2 transfected in HEK293T cells using L-tryptophan as substrate assessed as kynurenine formation after 45 mins by spectrophotometric analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 346.34, ALogP 2.18, HBA 7, HBD 1, PSA 107.77, QED 0.51
Compound (SMILES): COc1ccnc(C[S+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)c1OC
InChIKey: IQPSEEYGBUAQFF-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human ADRB2 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 383.38, ALogP 2.88, HBA 6, HBD 1, PSA 92.32, QED 0.63
Compound (SMILES): CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: YOSHYTLCDANDAN-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.54, ALogP 4.78, HBA 5, HBD 1, PSA 87.13, QED 0.59
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
InChIKey: HYIMSNHJOBLJNT-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P28776
Assay: Inhibition of mouse Ido1 transfected in HEK293T cells using L-tryptophan as substrate assessed as kynurenine formation after 45 mins by spectrophotometric analysis
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 346.34, ALogP 2.18, HBA 7, HBD 1, PSA 107.77, QED 0.51
Compound (SMILES): CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: YOSHYTLCDANDAN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 428.54, ALogP 4.78, HBA 5, HBD 1, PSA 87.13, QED 0.59
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
InChIKey: HYIMSNHJOBLJNT-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Antagonist activity at Cavia porcellus albino (guinea pig) calcium channel assessed as inhibition of KCl-induced ileal longitudinal smooth muscle contraction
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 346.34, ALogP 2.18, HBA 7, HBD 1, PSA 107.77, QED 0.51
Compound (SMILES): CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: YOSHYTLCDANDAN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 428.54, ALogP 4.78, HBA 5, HBD 1, PSA 87.13, QED 0.59
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
InChIKey: HYIMSNHJOBLJNT-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Inhibition of Calcium channel in Cavia porcellus albino (guinea pig) ileocecal SMC assessed as inhibition of 80 mM KCl-induced contraction
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 346.34, ALogP 2.18, HBA 7, HBD 1, PSA 107.77, QED 0.51
Compound (SMILES): CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: YOSHYTLCDANDAN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human HTR2B in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 = 35000.2 nM (pChEMBL 4.460000038146973)
Descriptors: MW 428.54, ALogP 4.78, HBA 5, HBD 1, PSA 87.13, QED 0.59
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
InChIKey: HYIMSNHJOBLJNT-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Antagonist activity at Calcium channel in Cavia porcellus (guinea pig) ileal smooth muscle assessed as inhibition of 40 mM KCl-induced contraction compound pretreated for 15 min before KCl treatment
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 346.34, ALogP 2.18, HBA 7, HBD 1, PSA 107.77, QED 0.51
Compound (SMILES): CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: YOSHYTLCDANDAN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.54, ALogP 4.78, HBA 5, HBD 1, PSA 87.13, QED 0.59
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
InChIKey: HYIMSNHJOBLJNT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus (electric eel) acetylcholinesterase (AChE) assessed as inhibition of ATCh hydrolysis by Ellman method
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 346.34, ALogP 2.18, HBA 7, HBD 1, PSA 107.77, QED 0.51
Compound (SMILES): CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: YOSHYTLCDANDAN-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: AGTR1
Measurement: IC50 = 2.999 nM (pChEMBL 8.520000457763672)
Descriptors: MW 428.54, ALogP 4.78, HBA 5, HBD 1, PSA 87.13, QED 0.59
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
InChIKey: HYIMSNHJOBLJNT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equus caballus (horse) serum butyrylcholinesterase (BChE) assessed as inhibition of BTCh hydrolysis by Ellman method
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 346.34, ALogP 2.18, HBA 7, HBD 1, PSA 107.77, QED 0.51
Compound (SMILES): CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: YOSHYTLCDANDAN-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC1
Assay: Displacement of FITC-labeled tracer from Lumi4 Tb-labeled BLT2 (unknown origin) expressed in CHO-K1 cells incubated for 1 hrs by Tag-lite displacement based HTRF assay
Measurement: IC50 >= 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 428.54, ALogP 4.78, HBA 5, HBD 1, PSA 87.13, QED 0.59
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
InChIKey: HYIMSNHJOBLJNT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equus caballus (horse) serum butyrylcholinesterase (BChE) assessed as inhibition of BTCh hydrolysis by Ellman method
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 346.34, ALogP 2.18, HBA 7, HBD 1, PSA 107.77, QED 0.51
Compound (SMILES): CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: YOSHYTLCDANDAN-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125I]- Ang II from type 1 Angiotensin II receptor
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 428.54, ALogP 4.78, HBA 5, HBD 1, PSA 87.13, QED 0.59
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
InChIKey: HYIMSNHJOBLJNT-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Homo sapiens
UniProt: Q01668
Assay: Inhibition of human Cav1.3 channel in human SH-SY5Y cells assessed as 70 mM K+ induced calcium elevation compound treated 15 mins before stimulus by Fluo-4/AM assay
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 346.34, ALogP 2.18, HBA 7, HBD 1, PSA 107.77, QED 0.51
Compound (SMILES): CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: YOSHYTLCDANDAN-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity against AT1 in human hepatoma cell line, PLC-PRF-5
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 428.54, ALogP 4.78, HBA 5, HBD 1, PSA 87.13, QED 0.59
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
InChIKey: HYIMSNHJOBLJNT-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Inhibition of rat Cav1.2 channel in rat mesenteric artery assessed as relaxation of 70 mM K+ induced contraction
Measurement: IC50 = 1.42 nM (pChEMBL 8.850000381469727)
Descriptors: MW 346.34, ALogP 2.18, HBA 7, HBD 1, PSA 107.77, QED 0.51
Compound (SMILES): CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: YOSHYTLCDANDAN-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 428.54, ALogP 4.78, HBA 5, HBD 1, PSA 87.13, QED 0.59
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
InChIKey: HYIMSNHJOBLJNT-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin substrate by LC-MS/MS method
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 346.34, ALogP 2.18, HBA 7, HBD 1, PSA 107.77, QED 0.51
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
InChIKey: HYIMSNHJOBLJNT-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using omeprazole substrate by LC-MS/MS method
Measurement: IC50 = 5420 nM (pChEMBL 5.269999980926514)
Descriptors: MW 346.34, ALogP 2.18, HBA 7, HBD 1, PSA 107.77, QED 0.51
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
InChIKey: HYIMSNHJOBLJNT-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using tolbutamide substrate by LC-MS/MS method
Measurement: IC50 = 4080 nM (pChEMBL 5.389999866485596)
Descriptors: MW 346.34, ALogP 2.18, HBA 7, HBD 1, PSA 107.77, QED 0.51
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
InChIKey: HYIMSNHJOBLJNT-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using bufuralol substrate by LC-MS/MS method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 346.34, ALogP 2.18, HBA 7, HBD 1, PSA 107.77, QED 0.51
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
InChIKey: HYIMSNHJOBLJNT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone substrate by LC-MS/MS method
Measurement: IC50 = 5620 nM (pChEMBL 5.25)
Descriptors: MW 346.34, ALogP 2.18, HBA 7, HBD 1, PSA 107.77, QED 0.51
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
InChIKey: HYIMSNHJOBLJNT-UHFFFAOYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70127
Assay: Inhibition of Sprague-Dawley rat Bsep expressed in plasma membrane vesicles of Sf21 cells assessed as inhibition of ATP-dependent [3H]taurocholate uptake
Measurement: IC50 = 45400 nM (pChEMBL 4.340000152587891)
Descriptors: MW 346.34, ALogP 2.18, HBA 7, HBD 1, PSA 107.77, QED 0.51
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
InChIKey: HYIMSNHJOBLJNT-UHFFFAOYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in plasma membrane vesicles of Sf21 cells assessed as inhibition of ATP-dependent [3H]taurocholate uptake
Measurement: IC50 = 30700 nM (pChEMBL 4.510000228881836)
Descriptors: MW 346.34, ALogP 2.18, HBA 7, HBD 1, PSA 107.77, QED 0.51
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
InChIKey: HYIMSNHJOBLJNT-UHFFFAOYSA-N
Target: Cytochrome P450 2J2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51589
Assay: Inhibition of human recombinant CYP2J2 assessed as reduction in astemizole O-demethylation by LC-MS/MS method
Measurement: IC50 = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 346.34, ALogP 2.18, HBA 7, HBD 1, PSA 107.77, QED 0.51
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
InChIKey: HYIMSNHJOBLJNT-UHFFFAOYSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Homo sapiens
UniProt: Q15746
Assay: Inhibition of MLCK (unknown origin) incubated for 15 mins using [gamma-32P]-ATP by scintillation counting method
Measurement: IC50 = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 346.34, ALogP 2.18, HBA 7, HBD 1, PSA 107.77, QED 0.51
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
InChIKey: HYIMSNHJOBLJNT-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of L-type calcium channel measured using 2-electrode voltage-clamp in Chinese hamster ovary cells heterologically expressing alpha-1C subunit
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 346.34, ALogP 2.18, HBA 7, HBD 1, PSA 107.77, QED 0.51
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
InChIKey: HYIMSNHJOBLJNT-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Inhibition of L-type calcium channel measured using whole-cell patch clamp in guinea pig ventricular myocytes
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 346.34, ALogP 2.18, HBA 7, HBD 1, PSA 107.77, QED 0.51
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
InChIKey: HYIMSNHJOBLJNT-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of L-type calcium channel measured using 2-electrode voltage-clamp in human embryonic kidney cells heterologically expressing alpha-1C subunit
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 346.34, ALogP 2.18, HBA 7, HBD 1, PSA 107.77, QED 0.51
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
InChIKey: HYIMSNHJOBLJNT-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of L-type calcium channel measured using 2-electrode voltage-clamp in human embryonic kidney cells heterologically expressing alpha-1C subunit
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 346.34, ALogP 2.18, HBA 7, HBD 1, PSA 107.77, QED 0.51
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
InChIKey: HYIMSNHJOBLJNT-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Inhibition of L-type calcium channel measured using whole-cell patch clamp in guinea pig ventricular myocytes
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 346.34, ALogP 2.18, HBA 7, HBD 1, PSA 107.77, QED 0.51
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
InChIKey: HYIMSNHJOBLJNT-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 2 (SINGLE PROTEIN), Bos taurus
UniProt: Q8HY88
Assay: Activation of bovine TREK1 expressed in AZT cells assessed as reduction in channel currents
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 346.34, ALogP 2.18, HBA 7, HBD 1, PSA 107.77, QED 0.51
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
InChIKey: HYIMSNHJOBLJNT-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09470
Assay: Inhibition of Kv1.1 (unknown origin)
Measurement: IC50 = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 346.34, ALogP 2.18, HBA 7, HBD 1, PSA 107.77, QED 0.51
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
InChIKey: HYIMSNHJOBLJNT-UHFFFAOYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of recombinant human BSEP expressed in baculovirus infected sf9 cell membrane vesicles assessed as reduction in ATP or AMP-dependent [3H]-taurocholic acid uptake in to vesicles preincubated for 5 mins followed by ATP/AMP addition measured after 5 mins by scintillation counting method
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 346.34, ALogP 2.18, HBA 7, HBD 1, PSA 107.77, QED 0.51
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
InChIKey: HYIMSNHJOBLJNT-UHFFFAOYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-taurocholate transport into vesicles incubated for 5 mins by Topcount based rapid filtration method
Measurement: IC50 = 18650 nM (pChEMBL 4.730000019073486)
Descriptors: MW 346.34, ALogP 2.18, HBA 7, HBD 1, PSA 107.77, QED 0.51
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
InChIKey: HYIMSNHJOBLJNT-UHFFFAOYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-taurocholate in presence of ATP measured after 15 to 20 mins by membrane vesicle transport assay
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 346.34, ALogP 2.18, HBA 7, HBD 1, PSA 107.77, QED 0.51
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
InChIKey: HYIMSNHJOBLJNT-UHFFFAOYSA-N
Target: ATP-binding cassette sub-family C member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15439
Assay: Inhibition of human MRP4 overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ATP and GSH measured after 20 mins by membrane vesicle transport assay
Measurement: IC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 346.34, ALogP 2.18, HBA 7, HBD 1, PSA 107.77, QED 0.51
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
InChIKey: HYIMSNHJOBLJNT-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of PDE1C (147 to 531 residues) (unknown origin) expressed in Escherichia coli BL21 using [3H]-cGMP as substrate measured for 15 mins by liquid scintillation counter method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.34, ALogP 2.18, HBA 7, HBD 1, PSA 107.77, QED 0.51
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
InChIKey: HYIMSNHJOBLJNT-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards human HRH2 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.34, ALogP 2.18, HBA 7, HBD 1, PSA 107.77, QED 0.51
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
InChIKey: HYIMSNHJOBLJNT-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.34, ALogP 2.18, HBA 7, HBD 1, PSA 107.77, QED 0.51
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
InChIKey: HYIMSNHJOBLJNT-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 = 26029.8 nM (pChEMBL 4.579999923706055)
Descriptors: MW 346.34, ALogP 2.18, HBA 7, HBD 1, PSA 107.77, QED 0.51
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
InChIKey: HYIMSNHJOBLJNT-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Agonist activity at human HRH1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.34, ALogP 2.18, HBA 7, HBD 1, PSA 107.77, QED 0.51
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
InChIKey: HYIMSNHJOBLJNT-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human HRH1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.34, ALogP 2.18, HBA 7, HBD 1, PSA 107.77, QED 0.51
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
InChIKey: HYIMSNHJOBLJNT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.34, ALogP 2.18, HBA 7, HBD 1, PSA 107.77, QED 0.51
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
InChIKey: HYIMSNHJOBLJNT-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 346.34, ALogP 2.18, HBA 7, HBD 1, PSA 107.77, QED 0.51
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
InChIKey: HYIMSNHJOBLJNT-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.34, ALogP 2.18, HBA 7, HBD 1, PSA 107.77, QED 0.51
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
InChIKey: HYIMSNHJOBLJNT-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.34, ALogP 2.18, HBA 7, HBD 1, PSA 107.77, QED 0.51
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
InChIKey: HYIMSNHJOBLJNT-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.34, ALogP 2.18, HBA 7, HBD 1, PSA 107.77, QED 0.51
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
InChIKey: HYIMSNHJOBLJNT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.34, ALogP 2.18, HBA 7, HBD 1, PSA 107.77, QED 0.51
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
InChIKey: HYIMSNHJOBLJNT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.34, ALogP 2.18, HBA 7, HBD 1, PSA 107.77, QED 0.51
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
InChIKey: HYIMSNHJOBLJNT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.34, ALogP 2.18, HBA 7, HBD 1, PSA 107.77, QED 0.51
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
InChIKey: HYIMSNHJOBLJNT-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human DRD4 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.34, ALogP 2.18, HBA 7, HBD 1, PSA 107.77, QED 0.51
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
InChIKey: HYIMSNHJOBLJNT-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.34, ALogP 2.18, HBA 7, HBD 1, PSA 107.77, QED 0.51
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
InChIKey: HYIMSNHJOBLJNT-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards human TACR1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.34, ALogP 2.18, HBA 7, HBD 1, PSA 107.77, QED 0.51
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
InChIKey: HYIMSNHJOBLJNT-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.34, ALogP 2.18, HBA 7, HBD 1, PSA 107.77, QED 0.51
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
InChIKey: HYIMSNHJOBLJNT-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.34, ALogP 2.18, HBA 7, HBD 1, PSA 107.77, QED 0.51
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
InChIKey: HYIMSNHJOBLJNT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.34, ALogP 2.18, HBA 7, HBD 1, PSA 107.77, QED 0.51
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
InChIKey: HYIMSNHJOBLJNT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 11730.1 nM (pChEMBL 4.929999828338623)
Descriptors: MW 346.34, ALogP 2.18, HBA 7, HBD 1, PSA 107.77, QED 0.51
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
InChIKey: HYIMSNHJOBLJNT-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 346.34, ALogP 2.18, HBA 7, HBD 1, PSA 107.77, QED 0.51
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
InChIKey: HYIMSNHJOBLJNT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.34, ALogP 2.18, HBA 7, HBD 1, PSA 107.77, QED 0.51
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
InChIKey: HYIMSNHJOBLJNT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards human CHRM3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.34, ALogP 2.18, HBA 7, HBD 1, PSA 107.77, QED 0.51
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
InChIKey: HYIMSNHJOBLJNT-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards human ADRA1A in an in vitro assay with cellular components (NIBR assay) measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.34, ALogP 2.18, HBA 7, HBD 1, PSA 107.77, QED 0.51
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
InChIKey: HYIMSNHJOBLJNT-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.34, ALogP 2.18, HBA 7, HBD 1, PSA 107.77, QED 0.51
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
InChIKey: HYIMSNHJOBLJNT-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02294
Assay: Compound was evaluated for inhibition of rat Cacna1b in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.34, ALogP 2.18, HBA 7, HBD 1, PSA 107.77, QED 0.51
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
InChIKey: HYIMSNHJOBLJNT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human DRD2 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.34, ALogP 2.18, HBA 7, HBD 1, PSA 107.77, QED 0.51
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
InChIKey: HYIMSNHJOBLJNT-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity towards human SLC29A1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.34, ALogP 2.18, HBA 7, HBD 1, PSA 107.77, QED 0.51
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
InChIKey: HYIMSNHJOBLJNT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.34, ALogP 2.18, HBA 7, HBD 1, PSA 107.77, QED 0.51
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
InChIKey: HYIMSNHJOBLJNT-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity towards human ADRA2B in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.34, ALogP 2.18, HBA 7, HBD 1, PSA 107.77, QED 0.51
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
InChIKey: HYIMSNHJOBLJNT-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.34, ALogP 2.18, HBA 7, HBD 1, PSA 107.77, QED 0.51
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
InChIKey: HYIMSNHJOBLJNT-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.34, ALogP 2.18, HBA 7, HBD 1, PSA 107.77, QED 0.51
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
InChIKey: HYIMSNHJOBLJNT-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Compound was evaluated for inhibition of human ADRA2C in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.34, ALogP 2.18, HBA 7, HBD 1, PSA 107.77, QED 0.51
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
InChIKey: HYIMSNHJOBLJNT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Compound was evaluated for inhibition of human HTR3A in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.34, ALogP 2.18, HBA 7, HBD 1, PSA 107.77, QED 0.51
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
InChIKey: HYIMSNHJOBLJNT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.34, ALogP 2.18, HBA 7, HBD 1, PSA 107.77, QED 0.51
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
InChIKey: HYIMSNHJOBLJNT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.34, ALogP 2.18, HBA 7, HBD 1, PSA 107.77, QED 0.51
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
InChIKey: HYIMSNHJOBLJNT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human ADORA2A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 346.34, ALogP 2.18, HBA 7, HBD 1, PSA 107.77, QED 0.51
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
InChIKey: HYIMSNHJOBLJNT-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity towards human ADRB3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.34, ALogP 2.18, HBA 7, HBD 1, PSA 107.77, QED 0.51
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
InChIKey: HYIMSNHJOBLJNT-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Binding affinity towards human HCAR2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.34, ALogP 2.18, HBA 7, HBD 1, PSA 107.77, QED 0.51
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
InChIKey: HYIMSNHJOBLJNT-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards human OPRD1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.34, ALogP 2.18, HBA 7, HBD 1, PSA 107.77, QED 0.51
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
InChIKey: HYIMSNHJOBLJNT-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity towards human TBXA2R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.34, ALogP 2.18, HBA 7, HBD 1, PSA 107.77, QED 0.51
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
InChIKey: HYIMSNHJOBLJNT-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.34, ALogP 2.18, HBA 7, HBD 1, PSA 107.77, QED 0.51
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
InChIKey: HYIMSNHJOBLJNT-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.34, ALogP 2.18, HBA 7, HBD 1, PSA 107.77, QED 0.51
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
InChIKey: HYIMSNHJOBLJNT-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 10999.9 nM (pChEMBL 4.960000038146973)
Descriptors: MW 346.34, ALogP 2.18, HBA 7, HBD 1, PSA 107.77, QED 0.51
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
InChIKey: HYIMSNHJOBLJNT-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.34, ALogP 2.18, HBA 7, HBD 1, PSA 107.77, QED 0.51
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
InChIKey: HYIMSNHJOBLJNT-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Compound was evaluated for inhibition of human SCN5A in an in vitro cell-based assay measured by IonWorks automated patch clamp
Measurement: AC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 346.34, ALogP 2.18, HBA 7, HBD 1, PSA 107.77, QED 0.51
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
InChIKey: HYIMSNHJOBLJNT-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Compound was evaluated for inhibition of human CACNA1C in an in vitro cell-based assay measured by IonWorks automated patch clamp
Measurement: AC50 = 46000.2 nM (pChEMBL 4.340000152587891)
Descriptors: MW 346.34, ALogP 2.18, HBA 7, HBD 1, PSA 107.77, QED 0.51
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
InChIKey: HYIMSNHJOBLJNT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 = 12999.9 nM (pChEMBL 4.889999866485596)
Descriptors: MW 346.34, ALogP 2.18, HBA 7, HBD 1, PSA 107.77, QED 0.51
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
InChIKey: HYIMSNHJOBLJNT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.34, ALogP 2.18, HBA 7, HBD 1, PSA 107.77, QED 0.51
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
InChIKey: HYIMSNHJOBLJNT-UHFFFAOYSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Binding affinity towards human GIPR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.34, ALogP 2.18, HBA 7, HBD 1, PSA 107.77, QED 0.51
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
InChIKey: HYIMSNHJOBLJNT-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in human HEK293 cells mediated pheophorbide A efflux assessed as intracellular pheophorbide A accumulation for 45 mins by FACSort flow cytometry
Measurement: IC50 = 50500 nM (pChEMBL 4.300000190734863)
Descriptors: MW 346.34, ALogP 2.18, HBA 7, HBD 1, PSA 107.77, QED 0.51
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
InChIKey: HYIMSNHJOBLJNT-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity towards human AVPR1A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.34, ALogP 2.18, HBA 7, HBD 1, PSA 107.77, QED 0.51
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
InChIKey: HYIMSNHJOBLJNT-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity towards human AVPR2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.34, ALogP 2.18, HBA 7, HBD 1, PSA 107.77, QED 0.51
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
InChIKey: HYIMSNHJOBLJNT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity towards human HTR2B in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.34, ALogP 2.18, HBA 7, HBD 1, PSA 107.77, QED 0.51
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
InChIKey: HYIMSNHJOBLJNT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.34, ALogP 2.18, HBA 7, HBD 1, PSA 107.77, QED 0.51
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
InChIKey: HYIMSNHJOBLJNT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.34, ALogP 2.18, HBA 7, HBD 1, PSA 107.77, QED 0.51
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
InChIKey: HYIMSNHJOBLJNT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Compound was evaluated for inhibition of human PTGS2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.34, ALogP 2.18, HBA 7, HBD 1, PSA 107.77, QED 0.51
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
InChIKey: HYIMSNHJOBLJNT-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (NIBR assay) measured by fluorescence polarization method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.34, ALogP 2.18, HBA 7, HBD 1, PSA 107.77, QED 0.51
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
InChIKey: HYIMSNHJOBLJNT-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human HRH2 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.34, ALogP 2.18, HBA 7, HBD 1, PSA 107.77, QED 0.51
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
InChIKey: HYIMSNHJOBLJNT-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards human BDKRB2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.34, ALogP 2.18, HBA 7, HBD 1, PSA 107.77, QED 0.51
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
InChIKey: HYIMSNHJOBLJNT-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity towards human CCKBR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.34, ALogP 2.18, HBA 7, HBD 1, PSA 107.77, QED 0.51
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
InChIKey: HYIMSNHJOBLJNT-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity towards human GCGR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.34, ALogP 2.18, HBA 7, HBD 1, PSA 107.77, QED 0.51
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
InChIKey: HYIMSNHJOBLJNT-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity towards human GHSR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.34, ALogP 2.18, HBA 7, HBD 1, PSA 107.77, QED 0.51