lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCNC1Cc2cccc3nc(O)n(c23)C1
InChIKey: NRLIHXRPOFGROM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was evaluated for its ability to displace [3H]raclopride from dopamine receptor D2 in rat striatal homogenates
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 245.33, ALogP 2.06, HBA 4, HBD 2, PSA 50.08, QED 0.81
Compound (SMILES): CCOc1ccccc1-c1nnc(SCCCN2CCN(c3ccccc3OC)CC2)s1
InChIKey: LEDCXZMBIUZBMF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor of rat hippocampus membranes
Measurement: Ki = 6.84 nM (pChEMBL 8.15999984741211)
Descriptors: MW 470.66, ALogP 4.92, HBA 8, HBD 0, PSA 50.72, QED 0.31
Compound (SMILES): c1ccc2c(c1)[nH]c1cnccc12
InChIKey: AIFRHYZBTHREPW-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO (unknown origin) assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate incubated for 75 mins by UV absorbance based analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 168.2, ALogP 2.72, HBA 1, HBD 1, PSA 28.68, QED 0.55
Compound (SMILES): CCc1cc2c(=O)n(N)c(SCCCN3CCN(c4ccccc4OC)CC3)nc2s1
InChIKey: ZKSNRSLGDJZVND-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor of rat hippocampus membranes
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 459.64, ALogP 3.05, HBA 9, HBD 1, PSA 76.62, QED 0.24
Compound (SMILES): CCCN(CCC)C1Cc2cccc3c2N(C1)C(=O)CN3
InChIKey: AGDDFINMHZZBNF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to displace [3H]raclopride from dopamine receptor D2 in rat striatal homogenates.
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 287.41, ALogP 2.49, HBA 3, HBD 1, PSA 35.58, QED 0.9
Compound (SMILES): CC(=O)c1ccccn1
InChIKey: AJKVQEKCUACUMD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 121.14, ALogP 1.28, HBA 2, HBD 0, PSA 29.96, QED 0.52
Compound (SMILES): COC(=O)C1Cc2ccccc2CN1
InChIKey: YTNGWXICCHJHKA-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: In vitro inhibitory activity measured against bovine adrenal phenylethanolamine N-methyltransferase(PNMT); Ki values determined at incubation times of 5, 10, 15, 20 and 30 min
Measurement: Ki = 69500 nM (pChEMBL 4.159999847412109)
Descriptors: MW 191.23, ALogP 0.87, HBA 3, HBD 1, PSA 38.33, QED 0.67
Compound (SMILES): CCCN(CCC)C1Cc2cccc3c2N(C1)C(=O)C3=O
InChIKey: SWGUTEFASJTIMS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to displace [3H]raclopride from dopamine receptor D2 in rat striatal homogenates.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 286.38, ALogP 2.26, HBA 3, HBD 0, PSA 40.62, QED 0.78
Compound (SMILES): Fc1ccc(C(OC2CC3CCC(C2)N3Cc2ccccc2)c2ccc(F)cc2)cc1
InChIKey: YDSZXMRCXLHXST-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity at dopamine receptor D3
Measurement: Ki = 63.3 nM (pChEMBL 7.199999809265137)
Descriptors: MW 419.51, ALogP 6.27, HBA 2, HBD 0, PSA 12.47, QED 0.47
Compound (SMILES): CN(C)CCCOc1nn(Cc2ccccc2)c2ccccc12
InChIKey: CNBGNNVCVSKAQZ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: 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
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 309.41, ALogP 3.42, HBA 4, HBD 0, PSA 30.29, QED 0.63
Compound (SMILES): Fc1ccc(CCCN2C3CCC2CC(OC(c2ccc(F)cc2)c2ccc(F)cc2)C3)cc1
InChIKey: ASVOPIHWZMGHBA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Compound is tested for displacement of [3H]pirenzepine at Metabotropic glutamate receptor 1 in Rat brain homogenate.
Measurement: Ki = 686 nM (pChEMBL 6.159999847412109)
Descriptors: MW 465.56, ALogP 6.84, HBA 2, HBD 0, PSA 12.47, QED 0.36
Compound (SMILES): CC(C)Sc1ccc(CC2CCN(C3CCN(C(=O)c4cccc5ccccc45)CC3)CC2)cc1
InChIKey: MCIRDKWHCMCMHO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity for human Muscarinic acetylcholine receptor M2
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 486.73, ALogP 6.9, HBA 3, HBD 0, PSA 23.55, QED 0.35
Compound (SMILES): CCCCN1C2CCC1CC(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: HZEVDVGPBUFIAW-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35,428 from DAT in Sprague-Dawley rat brain membranes incubated for 120 mins by radioligand binding assay
Measurement: Ki = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 385.5, ALogP 5.87, HBA 2, HBD 0, PSA 12.47, QED 0.59
Compound (SMILES): CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)c(CN2CCC(C)(C)C2=O)c1
InChIKey: NBDFXMDYBLSGLX-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human ETA receptor expressed in CHO-K1 cells in the presence of 0.05 nM [125I]-labeled endothelin 1
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 659.85, ALogP 6.76, HBA 7, HBD 1, PSA 125.18, QED 0.24
Compound (SMILES): O=C(O)c1cnc2ccccc2c1
InChIKey: DJXNJVFEFSWHLY-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin)
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 173.17, ALogP 1.93, HBA 2, HBD 1, PSA 50.19, QED 0.72
Compound (SMILES): COc1ccccc1N1CCN(CCCSc2nc(N)c3c(C)c(C)sc3n2)CC1
InChIKey: PVXJBAIAVSZADW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor of rat hippocampus membranes
Measurement: Ki = 2.45 nM (pChEMBL 8.609999656677246)
Descriptors: MW 443.64, ALogP 4.2, HBA 8, HBD 1, PSA 67.51, QED 0.33
Compound (SMILES): Nn1c(SCCCN2CCN(c3ncccn3)CC2)nc2sccc2c1=O
InChIKey: OVSGDTPMBWUHRC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor of rat hippocampus membranes
Measurement: Ki = 5.06 nM (pChEMBL 8.300000190734863)
Descriptors: MW 403.54, ALogP 1.27, HBA 10, HBD 1, PSA 93.17, QED 0.28
Compound (SMILES): Cc1sc2nc(SCCCN3CCN(c4ccccc4[N+](=O)[O-])CC3)n(N)c(=O)c2c1C
InChIKey: MJIJFXIRAWKNGV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor of rat hippocampus membranes
Measurement: Ki = 1.46 nM (pChEMBL 8.84000015258789)
Descriptors: MW 474.61, ALogP 3, HBA 10, HBD 1, PSA 110.53, QED 0.14
Compound (SMILES): CCCN(CCC)C1Cc2cccc3c2N(C1)C(=O)CC3
InChIKey: WIUIXLAZQHEPHZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to displace [3H]raclopride from dopamine receptor D2 in rat striatal homogenates.
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 286.42, ALogP 3.01, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): Cc1sc2nc(SCCCN3CCN(c4ncccn4)CC3)n(N)c(=O)c2c1C
InChIKey: FBVVCNRRXMQYPZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor of rat hippocampus membranes
Measurement: Ki = 3.72 nM (pChEMBL 8.430000305175781)
Descriptors: MW 431.59, ALogP 1.88, HBA 10, HBD 1, PSA 93.17, QED 0.27
Compound (SMILES): OCc1cc2c3ccccc3nc-2c[nH]1
InChIKey: MRZIXPOFRWIKDR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 198.22, ALogP 2.16, HBA 2, HBD 2, PSA 48.91, QED 0.63
Compound (SMILES): CC(=O)Nc1ccccc1
InChIKey: FZERHIULMFGESH-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 135.17, ALogP 1.65, HBA 1, HBD 1, PSA 29.1, QED 0.62
Compound (SMILES): COc1ccccc1N1CCN(CCCSc2nc3sc(C)c(C)c3c(=O)n2N)CC1
InChIKey: ZDQFLGSBTLYBIX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor of rat hippocampus membranes
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 459.64, ALogP 3.1, HBA 9, HBD 1, PSA 76.62, QED 0.25
Compound (SMILES): CCCc1cc2c(=O)n(N)c(SCCCN3CCN(c4ccccc4OC)CC3)nc2s1
InChIKey: CVGKWZRJKVTSFD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor of rat hippocampus membranes
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 473.67, ALogP 3.44, HBA 9, HBD 1, PSA 76.62, QED 0.22
Compound (SMILES): Fc1ccc(C(OC2CC3CCC(C2)N3CC2CC2)c2ccc(F)cc2)cc1
InChIKey: PMCPPYXVCCGLLE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Compound is tested for displacement of [3H]pirenzepine at Metabotropic glutamate receptor 1 in Rat brain homogenate.
Measurement: Ki = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 383.48, ALogP 5.48, HBA 2, HBD 0, PSA 12.47, QED 0.66
Compound (SMILES): CCCN(CCC)C1Cc2cccc3nc(S)n(c23)C1
InChIKey: WEUPAXGYFOUDLZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to displace [3H]raclopride from dopamine receptor D2 in rat striatal homogenates.
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 289.45, ALogP 3.37, HBA 4, HBD 1, PSA 21.06, QED 0.85
Compound (SMILES): CCc1cc2c(=O)n(N)c(SCCCN3CCN(c4ncccn4)CC3)nc2s1
InChIKey: IFTKFQOWJSYLHC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor of rat hippocampus membranes
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 431.59, ALogP 1.83, HBA 10, HBD 1, PSA 93.17, QED 0.26
Compound (SMILES): CC(C)Sc1ccc(CC2CCN(C3CCN(C(=O)c4ccc5ccccc5c4)CC3)CC2)cc1
InChIKey: UVJNNUABUWMROS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells using [3H]-QNB as radioligand.
Measurement: Ki = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 486.73, ALogP 6.9, HBA 3, HBD 0, PSA 23.55, QED 0.35
Compound (SMILES): CCCN(CCC)C1Cc2cccc3c2N(C1)C(=O)NC3
InChIKey: GZQMSNKBMQEZJK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to displace [3H]raclopride from dopamine receptor D2 in rat striatal homogenates.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 287.41, ALogP 2.76, HBA 2, HBD 1, PSA 35.58, QED 0.9
Compound (SMILES): CCCc1nc(CC)c(C(=O)NC)n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)c(COCC)c1
InChIKey: OYVJMOMBUZRBJY-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human ETA receptor expressed in CHO-K1 cells in the presence of 0.05 nM [125I]-labeled endothelin 1
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 593.75, ALogP 5.42, HBA 8, HBD 2, PSA 128.35, QED 0.21
Compound (SMILES): O=Cc1cccnc1
InChIKey: QJZUKDFHGGYHMC-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of Agaricus bisporus (mushroom) tyrosinase
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 107.11, ALogP 0.89, HBA 2, HBD 0, PSA 29.96, QED 0.5
Compound (SMILES): COc1cc2c(cc1OC)CNCC2
InChIKey: CEIXWJHURKEBMQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Mus musculus
UniProt: Q64133
Assay: Inhibition of mouse MAO-A
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 193.25, ALogP 1.35, HBA 3, HBD 1, PSA 30.49, QED 0.77
Compound (SMILES): CN(C)CCc1c[nH]c2ccccc12
InChIKey: DMULVCHRPCFFGV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]MDL100907 from 5HT2A receptor in Sprague-Dawley rat brain by liquid scintillation spectroscopy
Measurement: Ki = 1636 nM (pChEMBL 5.789999961853027)
Descriptors: MW 188.27, ALogP 2.27, HBA 1, HBD 1, PSA 19.03, QED 0.78
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(O)cc12
InChIKey: VTTONGPRPXSUTJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE assessed as amount of thiocholine released using acetylthiocholine iodide as substrate after 6 mins by Ellman's method
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 204.27, ALogP 1.98, HBA 2, HBD 2, PSA 39.26, QED 0.8
Compound (SMILES): CC(C)Sc1ccc(CC2CCN(C3CCN(C(=O)c4ccccc4F)CC3)CC2)cc1
InChIKey: YSVCGUYNAMXLKT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells using [3H]-QNB as radioligand.
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 454.66, ALogP 5.89, HBA 3, HBD 0, PSA 23.55, QED 0.51
Compound (SMILES): Nn1c(SCCCN2CCN(c3ccccc3[N+](=O)[O-])CC2)nc2sccc2c1=O
InChIKey: MMMYZINUMDYGEG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor of rat hippocampus membranes
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 446.56, ALogP 2.38, HBA 10, HBD 1, PSA 110.53, QED 0.15
Compound (SMILES): CCOc1ccccc1-c1nnc(SCCCN2CCN(c3ccccc3[N+](=O)[O-])CC2)s1
InChIKey: MYTGKUMUOJDSPE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor of rat hippocampus membranes
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 485.64, ALogP 4.82, HBA 9, HBD 0, PSA 84.63, QED 0.17
Compound (SMILES): CCCN(CCC)C1Cc2cccc3oc(=O)n(c23)C1
InChIKey: HOEALUALDFMXND-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to displace [3H]raclopride from dopamine receptor D2 in rat striatal homogenates.
Measurement: Ki = 899 nM (pChEMBL 6.050000190734863)
Descriptors: MW 274.36, ALogP 2.64, HBA 4, HBD 0, PSA 38.38, QED 0.84
Compound (SMILES): CCc1cc2c(=O)n(N)c(SCCCN3CCN(c4ccccc4[N+](=O)[O-])CC3)nc2s1
InChIKey: QBMDPTBIKXTBDX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor of rat hippocampus membranes
Measurement: Ki = 9.69 nM (pChEMBL 8.010000228881836)
Descriptors: MW 474.61, ALogP 2.95, HBA 10, HBD 1, PSA 110.53, QED 0.13
Compound (SMILES): Oc1cc2c(cc1O)CNCC2
InChIKey: MBFUSGLXKQWVDW-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: In vitro inhibition of bovine phenylethylamine N-methyl-transferase (PNMT) using radiochemical assay.
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 165.19, ALogP 0.74, HBA 3, HBD 3, PSA 52.49, QED 0.5
Compound (SMILES): C=CCN1C2CCC1CC(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: WDOKGNOTOAMJEX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity at dopamine receptor D3
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 369.45, ALogP 5.25, HBA 2, HBD 0, PSA 12.47, QED 0.64
Compound (SMILES): CC1C(=O)OC2C(O)C34C5CC(C(C)(C)C)C36C(OC(=O)C6O)OC4(C(=O)O5)C12O
InChIKey: SQOJOAFXDQDRGF-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 424.4, ALogP -1.37, HBA 10, HBD 3, PSA 148.82, QED 0.31
Compound (SMILES): C[S+](C)[O-]
InChIKey: IAZDPXIOMUYVGZ-UHFFFAOYSA-N
Target: Cereblon isoform 4 (SINGLE PROTEIN), Magnetospirillum gryphiswaldense
UniProt: A4TVL0
Assay: Binding affinity to Magnetospirillum gryphiswaldense cereblon isoform 4 by measuring baseline corrected normalized fluorescence by MST based assay
Measurement: IC50 = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 78.14, ALogP -0.01, HBA 1, HBD 0, PSA 23.06, QED 0.37
Compound (SMILES): S=C1NCCN1
InChIKey: PDQAZBWRQCGBEV-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 102.16, ALogP -0.54, HBA 1, HBD 2, PSA 24.06, QED 0.4
Compound (SMILES): CCCCCCCCCCCCCCCCCCNC(=O)OCC1(COC(=O)CCCC[n+]2ccccc2)CCCC1.[Br-]
InChIKey: CMXRDWIHPVOLIF-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Ability to displace [3H]PAF from its Platelet Activating Factor (PAF) receptor in rabbit platelet membrane in vitro.
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 587.91, ALogP 9.24, HBA 4, HBD 1, PSA 68.51, QED 0.07
Compound (SMILES): Fc1ccc(C(OC2CC3CCC(C2)N3Cc2cccc3ccccc23)c2ccc(F)cc2)cc1
InChIKey: WCFAGISVWLBGAX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity at dopamine receptor D3
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 469.58, ALogP 7.42, HBA 2, HBD 0, PSA 12.47, QED 0.29
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(CCc2ccc(N=C=S)cc2)CC1
InChIKey: VDKBIFPJULZUPU-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: The binding affinity was evaluated against [3H]dalamid binding to neuroblastoma X glioma hybrid cell NG108-15 (Opioid receptor delta 1)membranes
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 393.56, ALogP 4.87, HBA 4, HBD 0, PSA 35.91, QED 0.5
Compound (SMILES): CCC(=O)N(c1ccccc1)[C@@H]1CCN(CCc2ccc(N=C=S)cc2)C[C@H]1C
InChIKey: ZQESQBVNDBLWAM-AUSIDOKSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: The ability of comp[ound to inhibit [3H]DADL binding to the delta receptor of the NG108-15 cells at 10 min and 37 degree C
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 407.58, ALogP 5.12, HBA 4, HBD 0, PSA 35.91, QED 0.47
Compound (SMILES): CSc1ccc2c(c1)[C@H](N1CCN(C)CC1)Cc1ccccc1S2
InChIKey: RLJFTICUTYVZDG-GOSISDBHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor in rat brain membrane using [3H]8-OH-DPAT as a selective ligand.
Measurement: IC50 = 851.14 nM (pChEMBL 6.070000171661377)
Descriptors: MW 356.56, ALogP 4.4, HBA 4, HBD 0, PSA 6.48, QED 0.74
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(CCCNC(=O)CN2CCCCC2=O)CC1
InChIKey: STMYXSKGGILJBE-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity for human Alpha-1A adrenergic receptor expressed in COS cell membranes
Measurement: Ki = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 416.57, ALogP 2.11, HBA 5, HBD 1, PSA 65.12, QED 0.62
Compound (SMILES): CC(C)C[C@@H](CO)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCC(C)(C)C
InChIKey: YWWNWOIUUDYXKA-MDNUFGMLSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Compound was evaluated for inhibitory activity against renin
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 499.66, ALogP 1.98, HBA 5, HBD 5, PSA 136.21, QED 0.29
Compound (SMILES): CCCCCCCCCCCCCCCCNC(=O)OCC1(COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)CN(C(C)=O)C1.[I-]
InChIKey: PZJDTWGCSBZLQI-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Ability to displace [3H]PAF from its Platelet Activating Factor (PAF) receptor in rabbit platelet membrane in vitro.
Measurement: Ki = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 631.88, ALogP 6.54, HBA 6, HBD 1, PSA 109.13, QED 0.12
Compound (SMILES): CCCCCCCCCCCCCCCCNC(=O)OCC1(COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)COC1.[I-]
InChIKey: JWTQPLIRMDKWGA-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Ability to displace [3H]PAF from its Platelet Activating Factor (PAF) receptor in rabbit platelet membrane in vitro.
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 590.83, ALogP 6.7, HBA 6, HBD 1, PSA 98.05, QED 0.12
Compound (SMILES): CCCCCCCCCCCCCCCCCCNC(=O)OCC1(COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)COC1.[I-]
InChIKey: SISCLDOSVHYBPT-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Ability to displace [3H]PAF from its Platelet Activating Factor (PAF) receptor in rabbit platelet membrane in vitro.
Measurement: Ki = 22.6 nM (pChEMBL 7.650000095367432)
Descriptors: MW 618.88, ALogP 7.48, HBA 6, HBD 1, PSA 98.05, QED 0.1
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(CCN(C)C(=O)CN2CCCCC2=O)CC1
InChIKey: SGJZRVNMCHXQCC-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity for human Alpha-1A adrenergic receptor expressed in COS cell membranes
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 416.57, ALogP 2.07, HBA 5, HBD 0, PSA 56.33, QED 0.65
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(CC(=O)CC(=O)CN2CCCCC2=O)CC1
InChIKey: KBBRTQPTKZOUOZ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity for human Alpha-1A adrenergic receptor expressed in COS cell membranes
Measurement: Ki = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 415.53, ALogP 2.14, HBA 6, HBD 0, PSA 70.16, QED 0.58
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)cc3)C(=O)O[C@]12C
InChIKey: XMFQZKXJPHKZLS-CWDGTPDGSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro binding affinity to human luteinizing hormone-releasing hormone (LHRH) receptor cloned in CHO cells
Measurement: Ki = 22.39 nM (pChEMBL 7.650000095367432)
Descriptors: MW 939.62, ALogP 6.58, HBA 14, HBD 2, PSA 171.99, QED 0.22
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)CC(C)C)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)cc3)C(=O)O[C@]12C
InChIKey: JQYDSMQGUHAPFD-WXSIESSQSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro binding affinity to human luteinizing hormone-releasing hormone (LHRH) receptor cloned in CHO cells
Measurement: Ki = 2041.74 nM (pChEMBL 5.690000057220459)
Descriptors: MW 865.55, ALogP 7.25, HBA 12, HBD 1, PSA 150.37, QED 0.17
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2C(=O)OC[C@@H]2C)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)c(Cl)c3)C(=O)O[C@]12C
InChIKey: NMMJQRFUTXRKRS-KZJWYMMGSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro binding affinity to human luteinizing hormone-releasing hormone (LHRH) receptor cloned in CHO cells
Measurement: Ki = 15.14 nM (pChEMBL 7.820000171661377)
Descriptors: MW 942.97, ALogP 7.3, HBA 14, HBD 1, PSA 179.91, QED 0.18
Compound (SMILES): CSc1ccc2c(c1)[C@@H](N1CCN(C)CC1)Cc1ccccc1S2
InChIKey: RLJFTICUTYVZDG-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Non-selective inhibitory activity was determined against 5-hydroxytryptamine 7 receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 356.56, ALogP 4.4, HBA 4, HBD 0, PSA 6.48, QED 0.74
Compound (SMILES): CCCCCCCCCCCCCCCCCCNC(=O)OCC1(COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)CCCCCC1.[I-]
InChIKey: VIPKQPXATPXHAY-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Ability to displace [3H]PAF from its Platelet Activating Factor (PAF) receptor in rabbit platelet membrane in vitro.
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 658.99, ALogP 9.81, HBA 5, HBD 1, PSA 88.82, QED 0.07
Compound (SMILES): Cc1cc(-c2nc3ccccc3s2)ccc1N
InChIKey: IDBCUMFOZBUJCL-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: EC50 > 67649 nM (pChEMBL 4.170000076293945)
Descriptors: MW 240.33, ALogP 3.85, HBA 3, HBD 1, PSA 38.91, QED 0.66
Compound (SMILES): CCCc1nc(CC)c(C(N)=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)c(COC)c1
InChIKey: SOCAZRKGNBLYSF-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human ETA receptor expressed in CHO-K1 cells in the presence of 0.05 nM [125I]-labeled endothelin 1
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 565.7, ALogP 4.76, HBA 8, HBD 2, PSA 142.34, QED 0.25
Compound (SMILES): CCCc1nc2c(n1Cc1ccc(-c3ccccc3S(=O)(=O)Nc3onc(C)c3C)c(COC)c1)C(=O)CCCC2
InChIKey: NTIXHLLTWTYLBJ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human ETA receptor expressed in CHO-K1 cells in the presence of 0.05 nM [125I]-labeled endothelin 1
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 576.72, ALogP 6.01, HBA 8, HBD 1, PSA 116.32, QED 0.23
Compound (SMILES): CC(C)Oc1cc(F)ccc1N1CCN(CCNC(=O)CN2CCCCC2=O)CC1
InChIKey: PQRGVSYFNXKMPS-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity for human Alpha-1A adrenergic receptor expressed in COS cell membranes
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 420.53, ALogP 1.86, HBA 5, HBD 1, PSA 65.12, QED 0.7
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCCCNC[C@H]1COc2ccccc2O1
InChIKey: HCVRCHQFYYZPHT-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor in rat frontal cortex using [3H]8-OH-DPAT as a radioligand
Measurement: IC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 386.49, ALogP 2.91, HBA 5, HBD 1, PSA 67.87, QED 0.58
Compound (SMILES): CN(C)C(=S)N(C)C
InChIKey: MNOILHPDHOHILI-UHFFFAOYSA-N
Target: Taste receptor type 2 member 38 (SINGLE PROTEIN), Homo sapiens
UniProt: P59533
Assay: Activity at human TAS2R38 expressed in HEK-293T-Galpha16-gustducin44 cells assessed as effect on calcium response by FLIPR assay
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 132.23, ALogP 0.39, HBA 1, HBD 0, PSA 6.48, QED 0.44
Compound (SMILES): CCCc1nc(CC)c(C(N)=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)c(C)c1
InChIKey: VVGRGSRZVVXEEN-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human ETA receptor expressed in CHO-K1 cells in the presence of 0.05 nM [125I]-labeled endothelin 1
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 535.67, ALogP 4.93, HBA 7, HBD 2, PSA 133.11, QED 0.3
Compound (SMILES): Fc1ccc(C(OC2CC3CCC(C2)N3CCCc2ccccc2)c2ccc(F)cc2)cc1
InChIKey: CYUGXTVDOUZASH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Compound is tested for displacement of [3H]pirenzepine at Metabotropic glutamate receptor 1 in Rat brain homogenate.
Measurement: Ki = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 447.57, ALogP 6.7, HBA 2, HBD 0, PSA 12.47, QED 0.38
Compound (SMILES): CCCCCCCCCCCCCCCCCCNC(=O)OCC(C)(C)COC(=O)N(Cc1cccc[n+]1CC)C(C)=O.[I-]
InChIKey: JFHSNGYVXHZGOK-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Ability to displace [3H]PAF from its Platelet Activating Factor (PAF) receptor in rabbit platelet membrane in vitro.
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 604.9, ALogP 8.49, HBA 5, HBD 1, PSA 88.82, QED 0.09
Compound (SMILES): CCC(=O)N(c1ccccc1)[C@H]1CCN(CCc2ccc(N=C=S)cc2)C[C@H]1C
InChIKey: ZQESQBVNDBLWAM-XXBNENTESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: The ability of compound to inhibit [3H]DADL binding to the delta receptor of the NG108-15 cells at 10 min and 37 degree C
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 407.58, ALogP 5.12, HBA 4, HBD 0, PSA 35.91, QED 0.47
Compound (SMILES): CCC(=O)N(c1ccccc1)[C@H]1CCN(CCc2ccccc2)C[C@H]1C
InChIKey: MLQRZXNZHAOCHQ-KNQAVFIVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against Opioid receptor mu 1
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 350.51, ALogP 4.38, HBA 2, HBD 0, PSA 23.55, QED 0.77
Compound (SMILES): CCCCCCCCCCCCCCCCCCNC(=O)OCC1(COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)CCCCC1.[I-]
InChIKey: KNJYVQUZCXZAAP-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Ability to displace [3H]PAF from its Platelet Activating Factor (PAF) receptor in rabbit platelet membrane in vitro.
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 644.96, ALogP 9.42, HBA 5, HBD 1, PSA 88.82, QED 0.09
Compound (SMILES): CCCCCCCCCCCCCCCCNC(=O)OCC1(COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)CCCC1.[I-]
InChIKey: KVFMRXSUPNYODT-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Ability to displace [3H]PAF from its Platelet Activating Factor (PAF) receptor in rabbit platelet membrane in vitro.
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 602.88, ALogP 8.25, HBA 5, HBD 1, PSA 88.82, QED 0.11
Compound (SMILES): CCCCCCCCCCCCCCCCCCNC(=O)OCC1(COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)COC1.[Cl-]
InChIKey: AOAHJSSHFAPQHH-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Ability to displace [3H]PAF from its Platelet Activating Factor (PAF) receptor in rabbit platelet membrane in vitro.
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 618.88, ALogP 7.48, HBA 6, HBD 1, PSA 98.05, QED 0.1
Compound (SMILES): COc1ccccc1N1CCN(CCCSc2nc3sccc3c(=O)n2N)CC1
InChIKey: LFKLURDJIIFJJW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro inhibitory concentration against radioligand [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor in rat hippocampal membrane.
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 431.59, ALogP 2.48, HBA 9, HBD 1, PSA 76.62, QED 0.27
Compound (SMILES): CCCCCCCCCCCCCCCCCCNC(=O)OCC1(COC(=O)CCCCC[n+]2cccc3ccccc32)CSC1.[Br-]
InChIKey: SWIYDJJVOIQBAT-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Ability to displace [3H]PAF from its Platelet Activating Factor (PAF) receptor in rabbit platelet membrane in vitro.
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 656.01, ALogP 9.95, HBA 5, HBD 1, PSA 68.51, QED 0.06
Compound (SMILES): CCCCCCCCCCCCCCCCOCC1(COC(=O)CCCCC[n+]2cccc3ccccc32)CSC1.[Br-]
InChIKey: JNVDSEZMFIZBGU-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Ability to displace [3H]PAF from its Platelet Activating Factor (PAF) receptor in rabbit platelet membrane in vitro.
Measurement: Ki = 596 nM (pChEMBL 6.21999979019165)
Descriptors: MW 584.93, ALogP 9.46, HBA 4, HBD 0, PSA 39.41, QED 0.07
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCCCNCC1COc2cc3ccccc3cc2O1
InChIKey: OFSGHWHEMBRMFA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor in rat brain membrane using [3H]8-OH-DPAT as a selective ligand.
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 436.55, ALogP 4.06, HBA 5, HBD 1, PSA 67.87, QED 0.52
Compound (SMILES): CC(C)NC[C@@H](O)COc1cccc2ccccc12
InChIKey: AQHHHDLHHXJYJD-CQSZACIVSA-N
Target: Cytochrome P450 2D26 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10634
Assay: Inhibition of MAMC O-dealkylation mediated by rat Cytochrome P450 2D2 expressed in Saccharomyces cerevisiae
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 259.35, ALogP 2.58, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): CCCCCCCCCCCCCCCCOCC1(COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)COC1.[I-]
InChIKey: PFCQQDHCUONTDD-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Ability to displace [3H]PAF from its Platelet Activating Factor (PAF) receptor in rabbit platelet membrane in vitro.
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 547.8, ALogP 6.99, HBA 5, HBD 0, PSA 68.95, QED 0.12
Compound (SMILES): Nc1ccc(-c2nc3ccccc3s2)cc1I
InChIKey: UZZOZUQVHHJNTR-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Radiolabeling of ThT and Radioligand Binding Assay: Initial competitive binding studies using [3H]CG and synthetic Aβ(1-40) were conducted to determine if CG, ThS and ThT bound to the same site(s). It has been determined that ThS competed with [3H]CG for binding sites on Aβ(1-40), but ThT did not (see, e.g., FIG. 5). High specific activity [N-methyl-11C]BTA-1 (see Table 1) was then synthesized by methylation of BTA-0. Bindings studies were performed with [N-methyl-11C]BTA-1 and 200 nM Aβ(1-40) fibrils. The specific binding of [N-methyl-11C]BTA-1 was 70%. FIG. 5 (see the right panel) shows competition curves for Aβ sites by ThT, BTA-0, BTA-1, and BTA-2 using the [N-methyl-11C]BTA-1 binding assay. The Ki's were: 3.0±0.8 nM for BTA-2; 9.6±1.8 nM for BTA-1; 100±16 nM for BTA-0; and 1900±510 nM for ThT. Not only is the quaternary amine of ThT not necessary for binding to Aβ fibrils, it appears to decrease binding affinity as well.
Measurement: Ki = 8.32 nM (pChEMBL 8.079999923706055)
Descriptors: MW 352.2, ALogP 4.15, HBA 3, HBD 1, PSA 38.91, QED 0.53
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCCCNCC1COc2ccc3ccccc3c2O1
InChIKey: VFKQPDBDZNBCKD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor in rat frontal cortex using [3H]8-OH-DPAT as a radioligand
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 436.55, ALogP 4.06, HBA 5, HBD 1, PSA 67.87, QED 0.52
Compound (SMILES): CC(C)C[C@H](CO)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCC(C)(C)C
InChIKey: YWWNWOIUUDYXKA-YMPZKCBVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Compound was evaluated for inhibitory activity against renin
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 499.66, ALogP 1.98, HBA 5, HBD 5, PSA 136.21, QED 0.29
Compound (SMILES): CCCCCCCCCCCCCCCCCCNC(=O)OCC1(COC(=O)CCCCC[n+]2ccsc2)COC1.[Br-]
InChIKey: KTQNFGAYHXQFSO-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Ability to displace [3H]PAF from its Platelet Activating Factor (PAF) receptor in rabbit platelet membrane in vitro.
Measurement: Ki = 30.5 nM (pChEMBL 7.519999980926514)
Descriptors: MW 595.91, ALogP 8.14, HBA 6, HBD 1, PSA 77.74, QED 0.06
Compound (SMILES): CCCCCCCCCCCCCCCCCCNC(=O)OCC1(COC(=O)CCCCC[n+]2ccccc2)COC1.[Br-]
InChIKey: NSCXYOQZWYAABU-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Ability to displace [3H]PAF from its Platelet Activating Factor (PAF) receptor in rabbit platelet membrane in vitro.
Measurement: Ki = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 589.88, ALogP 8.08, HBA 5, HBD 1, PSA 77.74, QED 0.06
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCCCNCC1COc2ccccc2O1
InChIKey: HCVRCHQFYYZPHT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor in rat frontal cortex using [3H]8-OH-DPAT as a radioligand
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 386.49, ALogP 2.91, HBA 5, HBD 1, PSA 67.87, QED 0.58
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(C/C=C/C(=O)CN2CCCCC2=O)CC1
InChIKey: KSRMLSMXMVIXSF-BQYQJAHWSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity for human Alpha-1A adrenergic receptor expressed in COS cell membranes
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 399.54, ALogP 2.73, HBA 5, HBD 0, PSA 53.09, QED 0.63
Compound (SMILES): CCCCCCCCCCCCCCCCCCNC(=O)OCC1(COC(=O)CCCCC[n+]2ccsc2)CSC1.[Br-]
InChIKey: VPSRIYNRSXXPCZ-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Ability to displace [3H]PAF from its Platelet Activating Factor (PAF) receptor in rabbit platelet membrane in vitro.
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 611.98, ALogP 8.86, HBA 6, HBD 1, PSA 68.51, QED 0.06
Compound (SMILES): CCCCCCCCCCCCCCCCCCNC(=O)OCC1(COC(=O)CCCCC[n+]2ccccc2)CSC1.[Br-]
InChIKey: SLTHFASZPPGFBF-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Ability to displace [3H]PAF from its Platelet Activating Factor (PAF) receptor in rabbit platelet membrane in vitro.
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 605.95, ALogP 8.8, HBA 5, HBD 1, PSA 68.51, QED 0.06
Compound (SMILES): Nc1ncnc2c1ncn2C1OC(CO)C(O)C1O
InChIKey: OIRDTQYFTABQOQ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 267.25, ALogP -1.98, HBA 9, HBD 4, PSA 139.54, QED 0.49
Compound (SMILES): CCCCCCCCCCCCCCCCOCC1(COC(=O)CCCCC[n+]2ccccc2)COC1.[Br-]
InChIKey: HZXALAHGWUIGAT-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Ability to displace [3H]PAF from its Platelet Activating Factor (PAF) receptor in rabbit platelet membrane in vitro.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 518.8, ALogP 7.59, HBA 4, HBD 0, PSA 48.64, QED 0.08
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(CC(O)CC(=O)CN2CCCCC2=O)CC1
InChIKey: UTACGRWSJNDCLR-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity for human Alpha-1A adrenergic receptor expressed in COS cell membranes
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 417.55, ALogP 1.93, HBA 6, HBD 1, PSA 73.32, QED 0.66
Compound (SMILES): Fc1ccc(C(OC2CC3CCC(C2)N3Cc2ccc(Cl)c(Cl)c2)c2ccc(F)cc2)cc1
InChIKey: NCXZEVAISDJVIG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity at dopamine receptor D3
Measurement: Ki = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 488.4, ALogP 7.57, HBA 2, HBD 0, PSA 12.47, QED 0.35
Compound (SMILES): CCCCCCCCCCCCCCCCOCC1(COC(=O)CCCCC[n+]2ccsc2)COC1.[Br-]
InChIKey: XKACDPLENBLMGY-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Ability to displace [3H]PAF from its Platelet Activating Factor (PAF) receptor in rabbit platelet membrane in vitro.
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 524.83, ALogP 7.65, HBA 5, HBD 0, PSA 48.64, QED 0.07
Compound (SMILES): Fc1ccc(C(OC2CC3CCC(C2)N3)c2ccc(F)cc2)cc1
InChIKey: ZBKITZYQNFJNIF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity at Muscarinic acetylcholine receptor M1 in Rat brain homogenate by [3H]pirenzepine displacement.
Measurement: Ki = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 329.39, ALogP 4.35, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCCCNCC1COc2c(ccc3ccccc23)O1
InChIKey: CPZXZWSBPRKTEA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor in rat frontal cortex using [3H]8-OH-DPAT as a radioligand
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 436.55, ALogP 4.06, HBA 5, HBD 1, PSA 67.87, QED 0.52
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCCCNC[C@@H]1COc2ccccc2O1
InChIKey: HCVRCHQFYYZPHT-QGZVFWFLSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor in rat brain membrane using [3H]8-OH-DPAT as a selective ligand.
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 386.49, ALogP 2.91, HBA 5, HBD 1, PSA 67.87, QED 0.58
Compound (SMILES): C=CCCN1C2CCC1CC(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: DRMPTYGHVVOKIF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from the dopamine transporter in rat caudate putamen
Measurement: Ki = 31.9 nM (pChEMBL 7.5)
Descriptors: MW 383.48, ALogP 5.64, HBA 2, HBD 0, PSA 12.47, QED 0.57
Compound (SMILES): CCCCCCCCCCCCCCCCCCNC(=O)OCC1(COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)CCC1.[I-]
InChIKey: XEJJTRQVKDLJGZ-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Ability to displace [3H]PAF from its Platelet Activating Factor (PAF) receptor in rabbit platelet membrane in vitro.
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 616.91, ALogP 8.64, HBA 5, HBD 1, PSA 88.82, QED 0.09
Compound (SMILES): CCCCCCCCCCCCCCCCCCNC(=O)OCC1(COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)CCCC1.[I-]
InChIKey: JGHOYZYHBMYJQJ-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Ability to displace [3H]PAF from its Platelet Activating Factor (PAF) receptor in rabbit platelet membrane in vitro.
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 630.94, ALogP 9.03, HBA 5, HBD 1, PSA 88.82, QED 0.09
Compound (SMILES): CCCCCCCCCCCCCCCCCCNC(=O)OCC1(COP(=O)([O-])OCC[n+]2ccsc2)CCCC1
InChIKey: CWRVVWYIJOJEQC-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Ability to displace [3H]PAF from its Platelet Activating Factor (PAF) receptor in rabbit platelet membrane in vitro.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 616.85, ALogP 8.09, HBA 7, HBD 1, PSA 100.8, QED 0.06
Compound (SMILES): CC(C)C[C@@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: YNCOBXXHBHZQFY-FKBYEOEOSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Compound was evaluated for inhibitory activity against renin
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 501.63, ALogP 2.1, HBA 6, HBD 5, PSA 145.44, QED 0.3
Compound (SMILES): CC(C)[C@H](N)CN1C2CCC1CC(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: FJEFLHYWSUMBKN-YRTVTSRJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from the dopamine transporter in rat caudate putamen
Measurement: Ki = 29.5 nM (pChEMBL 7.53000020980835)
Descriptors: MW 414.54, ALogP 5.05, HBA 3, HBD 1, PSA 38.49, QED 0.69
Compound (SMILES): CCCCCCCCCCCCCCCCCCNC(=O)OCC1(COC(=O)CCCC[n+]2ccsc2)CCCC1.[Br-]
InChIKey: PPEBCSDPHQCCOU-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Ability to displace [3H]PAF from its Platelet Activating Factor (PAF) receptor in rabbit platelet membrane in vitro.
Measurement: Ki = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 593.94, ALogP 9.3, HBA 5, HBD 1, PSA 68.51, QED 0.07
Compound (SMILES): CCCCCCCCCCCCCCCCCCNC(=O)OCC(COC(=O)N(Cc1cccc[n+]1CC)C(C)=O)OC.[Cl-]
InChIKey: APUCCVGQZPNXIO-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF-induced platelet aggregation in rabbit platelet rich plasma
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 606.87, ALogP 7.48, HBA 6, HBD 1, PSA 98.05, QED 0.09
Compound (SMILES): Cc1noc(C2=CCCN(C)C2)n1
InChIKey: BKFJSSZEZLOHAQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Mus musculus
UniProt: P12657
Assay: Binding affinity (low) of [3H](R)-QNB binding to Muscarinic acetylcholine receptor M1 expressed in A9 L cell line in the absence of 300 uM GTP-gamma-S
Measurement: Ki = 0.589 nM (pChEMBL 9.229999542236328)
Descriptors: MW 179.22, ALogP 1.1, HBA 4, HBD 0, PSA 42.16, QED 0.65
Compound (SMILES): CCCCCCCCCCCCCCCCCCNC(=O)OCC1(COP(=O)([O-])OCC[n+]2ccccc2)CCCC1
InChIKey: ORKDAVCFIPXQSJ-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Ability to displace [3H]PAF from its Platelet Activating Factor (PAF) receptor in rabbit platelet membrane in vitro.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 610.82, ALogP 8.02, HBA 6, HBD 1, PSA 100.8, QED 0.06
Compound (SMILES): CCCCCCCCCCCCCCCCCCNC(=O)OCC1(COC(=O)CCCC[n+]2cccc3ccccc32)CCCC1.[Br-]
InChIKey: HKGGAHZXPWVULN-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Ability to displace [3H]PAF from its Platelet Activating Factor (PAF) receptor in rabbit platelet membrane in vitro.
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 637.97, ALogP 10.39, HBA 4, HBD 1, PSA 68.51, QED 0.06