lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)c1ccccc1OCC(O)CN1CCC(CN2C(=O)c3ccccc3C2=O)CC1
InChIKey: HTODTPFUFZLFBO-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]cyanopindolol from human adrenergic beta3 receptor expressed in CHOK1 cells
Measurement: Ki = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 436.55, ALogP 3.56, HBA 5, HBD 1, PSA 70.08, QED 0.64
Compound (SMILES): CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@@H]1CCc2cc(O)ccc2C1
InChIKey: WXGDFQBKLWJZDU-ZDGQEMPXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human recombinant kappa opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 464.65, ALogP 4.64, HBA 4, HBD 3, PSA 72.8, QED 0.58
Compound (SMILES): CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1CCc2cc(O)ccc2C1
InChIKey: WXGDFQBKLWJZDU-SHJHSYIFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human recombinant kappa opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 464.65, ALogP 4.64, HBA 4, HBD 3, PSA 72.8, QED 0.58
Compound (SMILES): CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2CO1
InChIKey: VUCUGZSKBWVGSF-VMGNSXQWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human recombinant kappa opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 466.62, ALogP 3.98, HBA 5, HBD 3, PSA 82.03, QED 0.6
Compound (SMILES): CCc1cn(CCO)c(CC)c1Oc1ccc(C#N)cc1
InChIKey: BZNHAHNOAXOEDO-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of estrogen receptor
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 284.36, ALogP 3.27, HBA 4, HBD 1, PSA 58.18, QED 0.89
Compound (SMILES): C=CCc1ccccc1OCC(O)CN1CCC(CN2C(=O)CCCC2=O)CC1
InChIKey: YLVVPHSFBDIKPJ-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]cyanopindolol from human adrenergic beta3 receptor expressed in CHOK1 cells
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 400.52, ALogP 2.41, HBA 5, HBD 1, PSA 70.08, QED 0.51
Compound (SMILES): CC(C)c1ccccc1OCC(O)CN1CCC(CN2C(=O)CCCC2=O)CC1
InChIKey: GTKJMMNKVVZZMQ-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]cyanopindolol from human adrenergic beta3 receptor expressed in CHOK1 cells
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 402.54, ALogP 2.8, HBA 5, HBD 1, PSA 70.08, QED 0.68
Compound (SMILES): C=CCc1ccccc1OCC(O)CN1CCOCC1
InChIKey: BKDPODVOOWQEGE-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]cyanopindolol from human adrenergic beta3 receptor expressed in CHOK1 cells
Measurement: Ki = 4960 nM (pChEMBL 5.300000190734863)
Descriptors: MW 277.36, ALogP 1.49, HBA 4, HBD 1, PSA 41.93, QED 0.77
Compound (SMILES): CC(C)c1ccccc1OCC(O)CN1CCOCC1
InChIKey: OFEYQVJHAZFCJS-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]cyanopindolol from human adrenergic beta3 receptor expressed in CHOK1 cells
Measurement: Ki = 1770 nM (pChEMBL 5.75)
Descriptors: MW 279.38, ALogP 1.88, HBA 4, HBD 1, PSA 41.93, QED 0.86
Compound (SMILES): C=CCc1ccccc1OCC(O)CNC1CCN(C)CC1
InChIKey: DBKJAXLCJUCMFZ-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]cyanopindolol from human adrenergic beta3 receptor expressed in CHOK1 cells
Measurement: Ki = 6225 nM (pChEMBL 5.210000038146973)
Descriptors: MW 304.43, ALogP 1.84, HBA 4, HBD 2, PSA 44.73, QED 0.72
Compound (SMILES): CC(C)c1ccccc1OCC(O)CNC1CCN(C)CC1
InChIKey: YIUWNBCQCZLUCK-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]cyanopindolol from human adrenergic beta3 receptor expressed in CHOK1 cells
Measurement: Ki = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 306.45, ALogP 2.23, HBA 4, HBD 2, PSA 44.73, QED 0.81
Compound (SMILES): O=C1c2cccc3cc(O)cc(c23)C(=O)N1CC1CCN(CC(O)COc2cccc3[nH]c4ccccc4c23)CC1
InChIKey: CLPVTJDKXLZHON-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]cyanopindolol from human adrenergic beta3 receptor expressed in CHOK1 cells
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 549.63, ALogP 4.93, HBA 6, HBD 3, PSA 106.1, QED 0.25
Compound (SMILES): COc1cc2c3c(cccc3c1)C(=O)N(CC1CCN(CC(O)COc3cccc4[nH]c5ccccc5c34)CC1)C2=O
InChIKey: SBAJMOUEQDPSIH-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]cyanopindolol from human adrenergic beta3 receptor expressed in CHOK1 cells
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 563.65, ALogP 5.23, HBA 6, HBD 2, PSA 95.1, QED 0.25
Compound (SMILES): CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@@H]1Cc2ccc(O)cc2CO1
InChIKey: VUCUGZSKBWVGSF-XIFUISQJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human recombinant kappa opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 466.62, ALogP 3.98, HBA 5, HBD 3, PSA 82.03, QED 0.6
Compound (SMILES): CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2CS1
InChIKey: GZAFXIZAXLELIO-VMGNSXQWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human recombinant kappa opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 482.69, ALogP 4.7, HBA 5, HBD 3, PSA 72.8, QED 0.56
Compound (SMILES): CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2C[S+]1[O-]
InChIKey: UDCUABBHLILTLQ-CPTSUUKUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human recombinant delta opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 498.69, ALogP 3.71, HBA 5, HBD 3, PSA 95.86, QED 0.53
Compound (SMILES): CN(c1ncccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F)S(C)(=O)=O
InChIKey: MZDKLVOWGIOKTN-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Binding affinity to human recombinant PYK2 (amino acids 420-691) expressed in Escherichia coli, BL21 (DE3) assessed as equilibrium dissociation constant by SPR assay
Measurement: Kd = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 507.5, ALogP 3.14, HBA 8, HBD 3, PSA 129.21, QED 0.44
Compound (SMILES): O=C1c2cccc3cccc(c23)C(=O)N1C1CCN(CC(O)COc2cccc3[nH]c4ccccc4c23)CC1
InChIKey: CFGRSSGFUGIJMC-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]cyanopindolol from human adrenergic beta3 receptor expressed in CHOK1 cells
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 519.6, ALogP 4.97, HBA 5, HBD 2, PSA 85.87, QED 0.31
Compound (SMILES): OC(COc1cccc2[nH]c3ccccc3c12)CN1CCC(Cc2ccccc2)CC1
InChIKey: FNPRERNONGSACT-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]cyanopindolol from human adrenergic beta3 receptor expressed in CHOK1 cells
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 414.55, ALogP 5.02, HBA 3, HBD 2, PSA 48.49, QED 0.45
Compound (SMILES): COc1ccc(CC2CCN(CC(O)COc3cccc4[nH]c5ccccc5c34)CC2)cc1
InChIKey: GYVPBQWEZRVOPO-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]cyanopindolol from human adrenergic beta3 receptor expressed in CHOK1 cells
Measurement: Ki = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 444.58, ALogP 5.02, HBA 4, HBD 2, PSA 57.72, QED 0.4
Compound (SMILES): OC(COc1cccc2[nH]c3ccccc3c12)CN1CCC(Cc2cccnc2)CC1
InChIKey: XSVDIPPEZOQKGV-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]cyanopindolol from human adrenergic beta3 receptor expressed in CHOK1 cells
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 415.54, ALogP 4.41, HBA 4, HBD 2, PSA 61.38, QED 0.47
Compound (SMILES): O=C(CCC(=O)Nc1cccc(Cl)c1)N/N=C/c1c2ccccc2cc2ccccc12
InChIKey: OJLFRDWWYAPUAJ-JVWAILMASA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Bacillus anthracis
UniProt: C3L5T6
Assay: Inhibition of Bacillus anthracis nicotinate-nucleotide adenosyltransferase preincubated for 5 mins before addition of substrate by malachite green reagent method
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 429.91, ALogP 5.52, HBA 3, HBD 2, PSA 70.56, QED 0.24
Compound (SMILES): Nc1c(C(=O)Nc2cccc(F)c2)sc2nc(-c3cccs3)ccc12
InChIKey: UCTSEHMMSSIODN-UHFFFAOYSA-N
Target: Nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A752
Assay: Enzyme Inhibition Assay: A general phosphate detection assay method using Malachite Green reagent was adapted to measure the activity of NaMN adenylyltransferaseA14. Briefly, the byproduct of NadD catalyzed reaction, inorganic pyrophosphate (PPi), was hydrolysed by inorganic pyrophosphatase and the resulting orthophosphate was detected by the Malachite Green dye. The reaction mixture contained 2.3 nM ecNadD (or 1.2 nM baNadD) in 100 mM Hepes, pH 7.5 buffer, 0.2 mM ATP, 0.07 or 0.2 mM NaMN, 10 mM MgCl2, 0.1 mg/ml Bovine Serum Albumin, 0.2 U inorganic pyrophosphatase. Appropriate amount of inhibitors were added to the reaction mixture to assess their effect on enzyme activity. After preincubation of the enzyme with the compounds for 5 min at room temperature, the reaction was started by adding NaMN substrate. The reaction was quenched with two volumes of Malachite Green Reagent in 1.2 M sulfuric acid prepared as described by Cogan et al.A41.
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 369.45, ALogP 5, HBA 5, HBD 2, PSA 68.01, QED 0.53
Compound (SMILES): Oc1nsnc1N1CCOCC1
InChIKey: DWUZILHYAJBUBR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 187.22, ALogP 0.08, HBA 6, HBD 1, PSA 58.48, QED 0.67
Compound (SMILES): CNC(=O)Cn1cc(C2CC2)c(Oc2ccc(C#N)cc2)c1C1CC1
InChIKey: AALHNBNOUAEYHF-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of glucocorticoid receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.41, ALogP 3.65, HBA 4, HBD 1, PSA 67.05, QED 0.88
Compound (SMILES): Cn1cc2c(n1)CCc1c-2c2c(c3c1[nH]c1ccc(C4CCCCO4)cc13)CNC2=O
InChIKey: PACMCHVNXJZGFE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-stimulated VEGFR2 autophosphorylation in HUVEC
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 412.49, ALogP 4.31, HBA 4, HBD 2, PSA 71.94, QED 0.49
Compound (SMILES): Cn1cc2c(n1)CCc1c-2c2c(c3c4cc(C5CCCCO5)ccc4n(C)c13)CNC2=O
InChIKey: SOTJITWYMJJIBQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-stimulated VEGFR2 autophosphorylation in HUVEC
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 426.52, ALogP 4.32, HBA 5, HBD 1, PSA 61.08, QED 0.49
Compound (SMILES): O=C(c1ccccc1)C1CCN(CC(O)COc2cccc3[nH]c4ccccc4c23)CC1
InChIKey: ZWXYSVRFDSVYEU-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]cyanopindolol from human adrenergic beta3 receptor expressed in CHOK1 cells
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 428.53, ALogP 4.66, HBA 4, HBD 2, PSA 65.56, QED 0.42
Compound (SMILES): COc1ccc(C(=O)C2CCN(CC(O)COc3cccc4[nH]c5ccccc5c34)CC2)cc1
InChIKey: NRJOGQSIFAHXIH-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]cyanopindolol from human adrenergic beta3 receptor expressed in CHOK1 cells
Measurement: Ki = 9180 nM (pChEMBL 5.039999961853027)
Descriptors: MW 458.56, ALogP 4.66, HBA 5, HBD 2, PSA 74.79, QED 0.38
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CC(O)COc2cccc3[nH]c4ccccc4c23)CC1
InChIKey: JUCXTUIBEHQPPZ-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]cyanopindolol from human adrenergic beta3 receptor expressed in CHOK1 cells
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 446.52, ALogP 4.79, HBA 4, HBD 2, PSA 65.56, QED 0.4
Compound (SMILES): COC[C@H]1CCCN1C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(S(=O)(=O)c3cccc(C)c3)CCN2)c1
InChIKey: CQQMWBPWYUPVOC-PPESYSCFSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition oh cathepsin D
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 684.81, ALogP 3.2, HBA 7, HBD 3, PSA 128.28, QED 0.28
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(/C=C/CCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: XTMQXGYZVJVLMD-GQCTYLIASA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of TPL2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 526.47, ALogP 5.82, HBA 7, HBD 1, PSA 73.65, QED 0.4
Compound (SMILES): Cc1cccc(OC(=O)C2C(c3ccccc3)C(C(=O)O)C2c2ccccc2)c1
InChIKey: DXSMLZYGZQMMFC-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 386.45, ALogP 4.8, HBA 3, HBD 1, PSA 63.6, QED 0.51
Compound (SMILES): O=C(O)C1C(c2ccccc2)C(C(=O)Oc2ccc(O)cc2)C1c1ccccc1
InChIKey: JRSMJBYYPOHFGI-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 388.42, ALogP 4.2, HBA 4, HBD 2, PSA 83.83, QED 0.51
Compound (SMILES): O=C1Nc2ccc([N+](=O)[O-])cc2/C1=C1/Nc2ccc(O)cc2/C1=N/O
InChIKey: MDIDMHALYFMVFV-BRNLPKLHSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of recombinant TrKa preincubated for 15 mins by HTRF assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 338.28, ALogP 2.27, HBA 7, HBD 4, PSA 137.09, QED 0.21
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(C(=O)N2CCOCC2)cc1
InChIKey: AJFZQQYWAWELBA-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 325.37, ALogP 2.8, HBA 3, HBD 2, PSA 70.67, QED 0.91
Compound (SMILES): CCOC(=O)c1cc2c(N)c3c(nc2nc1C)CCCC3
InChIKey: XGQUEKANWWMGAJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Displacement of propidium iodide from AChE in bovine erythrocytes after 15 mins by fluorescence plate reader
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 285.35, ALogP 2.58, HBA 5, HBD 1, PSA 78.1, QED 0.86
Compound (SMILES): COc1ccccc1N1CCN(CCCN/C(=N\C#N)c2ccncc2)CC1
InChIKey: PCSRINCTRTWFDX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum after 15 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 378.48, ALogP 2.12, HBA 6, HBD 1, PSA 76.78, QED 0.34
Compound (SMILES): CCOc1ccccc1N1CCN(CCCN/C(=N\C#N)c2ccncc2)CC1
InChIKey: VOWPZTJZZPVECG-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH-23390 from dopamine D1 receptor in rat striatum after 15 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 392.51, ALogP 2.51, HBA 6, HBD 1, PSA 76.78, QED 0.32
Compound (SMILES): COc1ccc2c(c1)CC[N+]1(C)CCc3ccccc3C21.[I-]
InChIKey: NPWULEXPKWRKLY-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equine serum BChE after 2 mins by colorimetric Ellman assay
Measurement: IC50 = 6353.31 nM (pChEMBL 5.199999809265137)
Descriptors: MW 280.39, ALogP 3.34, HBA 1, HBD 0, PSA 9.23, QED 0.73
Compound (SMILES): c1ccc2c(c1)CCN1CCc3cc(OCCCOc4ccc5c(c4)CCN4CCc6ccccc6C54)ccc3C21
InChIKey: DNCGWEOXZZUXOR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equine serum BChE after 2 mins by colorimetric Ellman assay
Measurement: IC50 = 146.22 nM (pChEMBL 6.829999923706055)
Descriptors: MW 542.72, ALogP 6.54, HBA 4, HBD 0, PSA 24.94, QED 0.26
Compound (SMILES): c1ccc2c(c1)CCN1CCc3cc(OCCCCOc4ccc5c(c4)CCN4CCc6ccccc6C54)ccc3C21
InChIKey: YFPJWCABOINEPJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equine serum BChE after 2 mins by colorimetric Ellman assay
Measurement: IC50 = 17.06 nM (pChEMBL 7.769999980926514)
Descriptors: MW 556.75, ALogP 6.93, HBA 4, HBD 0, PSA 24.94, QED 0.23
Compound (SMILES): c1ccc2c(c1)CCN1CCc3cc(OCCCCCOc4ccc5c(c4)CCN4CCc6ccccc6C54)ccc3C21
InChIKey: GQLRVZUEFPBQLU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equine serum BChE after 2 mins by colorimetric Ellman assay
Measurement: IC50 = 16.87 nM (pChEMBL 7.769999980926514)
Descriptors: MW 570.78, ALogP 7.32, HBA 4, HBD 0, PSA 24.94, QED 0.21
Compound (SMILES): c1ccc2c(c1)CCN1CCc3cc(OCCCCCCOc4ccc5c(c4)CCN4CCc6ccccc6C54)ccc3C21
InChIKey: WLXOCNXXBZJGFO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equine serum BChE after 2 mins by colorimetric Ellman assay
Measurement: IC50 = 14.26 nM (pChEMBL 7.849999904632568)
Descriptors: MW 584.8, ALogP 7.71, HBA 4, HBD 0, PSA 24.94, QED 0.19
Compound (SMILES): c1ccc2c(c1)CCN1CCc3cc(OCCCCCCCCOc4ccc5c(c4)CCN4CCc6ccccc6C54)ccc3C21
InChIKey: XIWZJWVJYRBFBA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equine serum BChE after 2 mins by colorimetric Ellman assay
Measurement: IC50 = 679.2 nM (pChEMBL 6.170000076293945)
Descriptors: MW 612.86, ALogP 8.49, HBA 4, HBD 0, PSA 24.94, QED 0.16
Compound (SMILES): c1ccc2c(c1)CCN1CCc3cc(OCCCCCCCCCCCCOc4ccc5c(c4)CCN4CCc6ccccc6C54)ccc3C21
InChIKey: DPSGNUCYQIFAFM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equine serum BChE after 2 mins by colorimetric Ellman assay
Measurement: IC50 = 922.57 nM (pChEMBL 6.039999961853027)
Descriptors: MW 668.97, ALogP 10.05, HBA 4, HBD 0, PSA 24.94, QED 0.12
Compound (SMILES): C[N+]12CCc3ccccc3C1c1ccc(OCCCCOc3ccc4c(c3)CC[N+]3(C)CCc5ccccc5C43)cc1CC2.[I-].[I-]
InChIKey: KQKHLRSKYSKCMF-UHFFFAOYSA-L
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equine serum BChE after 2 mins by colorimetric Ellman assay
Measurement: IC50 = 50.93 nM (pChEMBL 7.289999961853027)
Descriptors: MW 586.82, ALogP 7.22, HBA 2, HBD 0, PSA 18.46, QED 0.17
Compound (SMILES): C[N+]12CCc3ccccc3C1c1ccc(OCCCCCOc3ccc4c(c3)CC[N+]3(C)CCc5ccccc5C43)cc1CC2.[I-].[I-]
InChIKey: LXCUFBQDAMQCRX-UHFFFAOYSA-L
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equine serum BChE after 2 mins by colorimetric Ellman assay
Measurement: IC50 = 47.21 nM (pChEMBL 7.329999923706055)
Descriptors: MW 600.85, ALogP 7.61, HBA 2, HBD 0, PSA 18.46, QED 0.15
Compound (SMILES): C[N+]12CCc3ccccc3C1c1ccc(OCCCCCCOc3ccc4c(c3)CC[N+]3(C)CCc5ccccc5C43)cc1CC2.[I-].[I-]
InChIKey: WZZGLMGDYJASRO-UHFFFAOYSA-L
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equine serum BChE after 2 mins by colorimetric Ellman assay
Measurement: IC50 = 26.92 nM (pChEMBL 7.570000171661377)
Descriptors: MW 614.87, ALogP 8, HBA 2, HBD 0, PSA 18.46, QED 0.14
Compound (SMILES): C[N+]12CCc3ccccc3C1c1ccc(OCCCCCCCCOc3ccc4c(c3)CC[N+]3(C)CCc5ccccc5C43)cc1CC2.[I-].[I-]
InChIKey: DFMWLTZIBLDOJQ-UHFFFAOYSA-L
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equine serum BChE after 2 mins by colorimetric Ellman assay
Measurement: IC50 = 111.17 nM (pChEMBL 6.949999809265137)
Descriptors: MW 642.93, ALogP 8.78, HBA 2, HBD 0, PSA 18.46, QED 0.12
Compound (SMILES): C[N+]12CCc3ccccc3C1c1ccc(OCCCCCCCCCCCCOc3ccc4c(c3)CC[N+]3(C)CCc5ccccc5C43)cc1CC2.[I-].[I-]
InChIKey: GXXDUVAPXRGWOG-UHFFFAOYSA-L
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equine serum BChE after 2 mins by colorimetric Ellman assay
Measurement: IC50 = 35.32 nM (pChEMBL 7.449999809265137)
Descriptors: MW 699.04, ALogP 10.34, HBA 2, HBD 0, PSA 18.46, QED 0.09
Compound (SMILES): CN1CCc2ccccc2Cc2ccc(OCCCOc3ccc4c(c3)CCN(C)CCc3ccccc3C4)cc2CC1
InChIKey: OGFANFTYHBKIPN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equine serum BChE after 2 mins by colorimetric Ellman assay
Measurement: IC50 = 142.23 nM (pChEMBL 6.849999904632568)
Descriptors: MW 574.81, ALogP 6.78, HBA 4, HBD 0, PSA 24.94, QED 0.24
Compound (SMILES): CN1CCc2ccccc2Cc2ccc(OCCCCCCCCOc3ccc4c(c3)CCN(C)CCc3ccccc3C4)cc2CC1
InChIKey: XUHIMIGMTWKPCU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equine serum BChE after 2 mins by colorimetric Ellman assay
Measurement: IC50 = 207.49 nM (pChEMBL 6.679999828338623)
Descriptors: MW 644.94, ALogP 8.73, HBA 4, HBD 0, PSA 24.94, QED 0.15
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)[nH]c1c[n+](CCCCCCC[n+]3ccc4c(c3)[nH]c3ccccc34)ccc12
InChIKey: ZWNCAKMAGNICNE-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Inhibition of dexamethasone-induced human NR1-1a/NR2B receptor-mediated excitotoxicity in (S)-glutamate/glycine-stimulated mouse L13-E6 cells assessed as LDH release after 30 mins
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 434.59, ALogP 6.18, HBA 0, HBD 2, PSA 39.34, QED 0.21
Compound (SMILES): CCC[n+]1ccc2c(c1)[nH]c1ccccc12.[I-]
InChIKey: MUASLNFMPGFPJA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by modified Ellman's method
Measurement: IC50 = 2305 nM (pChEMBL 5.639999866485596)
Descriptors: MW 211.29, ALogP 3.02, HBA 0, HBD 1, PSA 19.67, QED 0.63
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)[nH]c1c[n+](CC[n+]3ccc4c(c3)[nH]c3ccccc34)ccc12
InChIKey: FJWFOQIEWIFMGJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by modified Ellman's method
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 364.45, ALogP 4.23, HBA 0, HBD 2, PSA 39.34, QED 0.44
Compound (SMILES): C[S+]([O-])c1c(C(=O)NN2CCCCC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIKey: XQPOHFLWEFPJAR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of CP-55940-induced [3H]arachidonic acid release
Measurement: Kd = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 511.86, ALogP 5.37, HBA 5, HBD 1, PSA 73.22, QED 0.47
Compound (SMILES): N#C/N=C(\NCCCN1CCN(c2cccc(Cl)c2)CC1)c1ccncc1
InChIKey: UYPUJSDZUUVYIA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum after 15 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 382.9, ALogP 2.76, HBA 5, HBD 1, PSA 67.55, QED 0.36
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)[nH]c1c[n+](CCC[n+]3ccc4c(c3)[nH]c3ccccc34)ccc12
InChIKey: ZQDJNFRIOBCRAJ-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Inhibition of dexamethasone-induced human NR1-1a/NR2A receptor-mediated excitotoxicity in (S)-glutamate/glycine-stimulated mouse L12-G10 cells assessed as LDH release after 30 mins
Measurement: IC50 = 24800 nM (pChEMBL 4.610000133514404)
Descriptors: MW 378.48, ALogP 4.62, HBA 0, HBD 2, PSA 39.34, QED 0.42
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)[nH]c1c[n+](CCCC[n+]3ccc4c(c3)[nH]c3ccccc34)ccc12
InChIKey: DTMDLOPCAOQMRE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by modified Ellman's method
Measurement: IC50 = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 392.51, ALogP 5.01, HBA 0, HBD 2, PSA 39.34, QED 0.31
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)[nH]c1c[n+](CCCCC[n+]3ccc4c(c3)[nH]c3ccccc34)ccc12
InChIKey: GGYFQDWXLYHKHC-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Inhibition of dexamethasone-induced human NR1-1a/NR2A receptor-mediated excitotoxicity in (S)-glutamate/glycine-stimulated mouse L12-G10 cells assessed as LDH release after 30 mins
Measurement: IC50 = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 406.53, ALogP 5.4, HBA 0, HBD 2, PSA 39.34, QED 0.27
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)[nH]c1c[n+](CCCCCC[n+]3ccc4c(c3)[nH]c3ccccc34)ccc12
InChIKey: SNMHFEFLAMMTKC-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Inhibition of dexamethasone-induced human NR1-1a/NR2A receptor-mediated excitotoxicity in (S)-glutamate/glycine-stimulated mouse L12-G10 cells assessed as LDH release after 30 mins
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 420.56, ALogP 5.79, HBA 0, HBD 2, PSA 39.34, QED 0.24
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)[nH]c1c[n+](CCCCCCCC[n+]3ccc4c(c3)[nH]c3ccccc34)ccc12
InChIKey: LHAXNPPEAINBIN-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Inhibition of dexamethasone-induced human NR1-1a/NR2A receptor-mediated excitotoxicity in (S)-glutamate/glycine-stimulated mouse L12-G10 cells assessed as LDH release after 30 mins
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 448.61, ALogP 6.57, HBA 0, HBD 2, PSA 39.34, QED 0.19
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)[nH]c1c[n+](CCCCCCCCC[n+]3ccc4c(c3)[nH]c3ccccc34)ccc12
InChIKey: QBTXEEBPMJKTQY-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Inhibition of dexamethasone-induced human NR1-1a/NR2A receptor-mediated excitotoxicity in (S)-glutamate/glycine-stimulated mouse L12-G10 cells assessed as LDH release after 30 mins
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 462.64, ALogP 6.96, HBA 0, HBD 2, PSA 39.34, QED 0.16
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)[nH]c1c[n+](CCCCCCCCCC[n+]3ccc4c(c3)[nH]c3ccccc34)ccc12
InChIKey: ZLPVFEMRBAFYQC-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Inhibition of dexamethasone-induced human NR1-1a/NR2B receptor-mediated excitotoxicity in (S)-glutamate/glycine-stimulated mouse L13-E6 cells assessed as LDH release after 30 mins
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 476.67, ALogP 7.35, HBA 0, HBD 2, PSA 39.34, QED 0.14
Compound (SMILES): Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)c5cnn(-c6ccccc6)c5C(F)(F)F)cc4F)c3s2)c1
InChIKey: DVRMYRDLCLUXQP-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Inhibition of RON phosphorylation in human HT29 cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 578.55, ALogP 7.09, HBA 8, HBD 1, PSA 86.86, QED 0.21
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)c4cnn(-c5ccccc5)c4C(F)(F)F)cc3F)c2cc1OC
InChIKey: XVUGJMRSDJSHFU-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 552.48, ALogP 6.64, HBA 7, HBD 1, PSA 87.5, QED 0.23
Compound (SMILES): COc1ccc(Cn2c(N3CC[C@@H](N(C)C)C3)nc3ccccc32)cc1
InChIKey: ZCRCTVHOBQJBNB-QGZVFWFLSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methyl Scopolamine from human muscarinic M1 receptor expressed in CHO Flp-In cells by liquid scintillation counting
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 350.47, ALogP 3.23, HBA 5, HBD 0, PSA 33.53, QED 0.71
Compound (SMILES): CCOCCn1c(N2CC[C@H](N(C)C)C2)nc2ccccc21
InChIKey: VILNAIPEYFWQQH-AWEZNQCLSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methyl Scopolamine from human muscarinic M1 receptor expressed in CHO Flp-In cells by liquid scintillation counting
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 302.42, ALogP 2.21, HBA 5, HBD 0, PSA 33.53, QED 0.77
Compound (SMILES): CN1CCCC(c2nc3ccccc3n2Cc2ccc(F)cc2)C1
InChIKey: AXIFLPLKZRNVDP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of muscarinic M1 receptor
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 323.42, ALogP 4.03, HBA 3, HBD 0, PSA 21.06, QED 0.73
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)[nH]c1c[n+](CCCCCCCCCCC[n+]3ccc4c(c3)[nH]c3ccccc34)ccc12
InChIKey: CSHJJSRCJGDXLE-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Inhibition of dexamethasone-induced human NR1-1a/NR2A receptor-mediated excitotoxicity in (S)-glutamate/glycine-stimulated mouse L12-G10 cells assessed as LDH release after 30 mins
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 490.7, ALogP 7.74, HBA 0, HBD 2, PSA 39.34, QED 0.13
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)[nH]c1c[n+](CCCCCCCCCCCC[n+]3ccc4c(c3)[nH]c3ccccc34)ccc12
InChIKey: PZTQVZIIOHONCF-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Inhibition of dexamethasone-induced human NR1-1a/NR2A receptor-mediated excitotoxicity in (S)-glutamate/glycine-stimulated mouse L12-G10 cells assessed as LDH release after 30 mins
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 504.72, ALogP 8.13, HBA 0, HBD 2, PSA 39.34, QED 0.12
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)[nH]c1c[n+](CCOCCOCCOCC[n+]3ccc4c(c3)[nH]c3ccccc34)ccc12
InChIKey: FBCVLAOMAQDOQO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by modified Ellman's method
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 496.61, ALogP 4.28, HBA 3, HBD 2, PSA 67.03, QED 0.2
Compound (SMILES): O=C([C@@H]1CCCN1C(=O)OCc1ccccc1)N1CCCC1
InChIKey: VJDNUCLKCQKXMM-HNNXBMFYSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: Inhibition of pig PREP expressed in Escherichia coli using Z-Gly-Pro-p-nitroanilide substrate
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 302.37, ALogP 2.41, HBA 3, HBD 0, PSA 49.85, QED 0.86
Compound (SMILES): O=C1NC(=O)C(=O)C(=O)N1
InChIKey: HIMXGTXNXJYFGB-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 142.07, ALogP -2.08, HBA 4, HBD 2, PSA 92.34, QED 0.38
Compound (SMILES): CCC(C)C(CC)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: JOIUUNDRSZOUJF-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 preincubated with compound for 15 mins by carbon dioxide hydration assay
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 298.41, ALogP 2.34, HBA 3, HBD 2, PSA 89.26, QED 0.84
Compound (SMILES): CCC(C)C(C(=O)Nc1ccc(S(N)(=O)=O)cc1)C(C)C
InChIKey: ZVPBSBNCFUFURP-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 preincubated with compound for 15 mins by carbon dioxide hydration assay
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 312.44, ALogP 2.59, HBA 3, HBD 2, PSA 89.26, QED 0.85
Compound (SMILES): CCCC(C(=O)Nc1ccc(S(N)(=O)=O)cc1)C(C)CC
InChIKey: LOFVHDSPKRGLMF-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 preincubated with compound for 15 mins by carbon dioxide hydration assay
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 312.44, ALogP 2.73, HBA 3, HBD 2, PSA 89.26, QED 0.81
Compound (SMILES): CCCC(C(=O)Nc1ccc(S(N)(=O)=O)cc1)C(C)(C)C
InChIKey: WYSWMHFXVFMYFI-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 preincubated with compound for 15 mins by carbon dioxide hydration assay
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 312.44, ALogP 2.73, HBA 3, HBD 2, PSA 89.26, QED 0.88
Compound (SMILES): CCC(CC(C)C)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: WOMSXLSQHHFTQV-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 preincubated with compound for 15 mins by carbon dioxide hydration assay
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 298.41, ALogP 2.34, HBA 3, HBD 2, PSA 89.26, QED 0.84
Compound (SMILES): CCC(C)CC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: LRAQKUJCOXKVHG-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 preincubated with compound for 15 mins by carbon dioxide hydration assay
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 270.35, ALogP 1.71, HBA 3, HBD 2, PSA 89.26, QED 0.85
Compound (SMILES): CCCCC(CC)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: HDHLPKXNAXCWMT-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 preincubated with compound for 15 mins by carbon dioxide hydration assay
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 298.41, ALogP 2.49, HBA 3, HBD 2, PSA 89.26, QED 0.81
Compound (SMILES): C[C@H]1Cc2c([nH]c3cc(Cl)c(F)cc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc12
InChIKey: CKLPLPZSUQEDRT-WPCRTTGESA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human recombinant adenosine 2a receptor
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 390.24, ALogP 4.34, HBA 2, HBD 3, PSA 56.92, QED 0.53
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3ncc4ccccc4n3)CC[C@H]2C)c1
InChIKey: WFWYBEKBFWVQBF-GOSISDBHSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHO cells assessed as inhibition of orexin-A-induced intracellular calcium mobilization after 5 mins by FLIPR assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 427.51, ALogP 3.26, HBA 7, HBD 0, PSA 80.04, QED 0.5
Compound (SMILES): C[C@@H]1CCN(c2ncc3ccccc3n2)CCN1C(=O)c1ccccc1-n1nccn1
InChIKey: BZCVKCOKZBGXCF-QGZVFWFLSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHO cells assessed as inhibition of orexin-A-induced intracellular calcium mobilization after 5 mins by FLIPR assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 413.49, ALogP 2.95, HBA 7, HBD 0, PSA 80.04, QED 0.51
Compound (SMILES): C[C@@H]1CCN(c2ncc3cc(F)ccc3n2)CCN1C(=O)c1ccccc1-n1nccn1
InChIKey: XBSMDANCGKSKGK-MRXNPFEDSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H](S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R expressed in CHO cells after 3 hrs by scintillation counting
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 431.48, ALogP 3.09, HBA 7, HBD 0, PSA 80.04, QED 0.5
Compound (SMILES): CC(C)(C)C(=O)NCc1ccc(S(N)(=O)=O)cc1
InChIKey: OLVQEUVZKPOXJI-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 preincubated with compound for 15 mins by carbon dioxide hydration assay
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 270.35, ALogP 1, HBA 3, HBD 2, PSA 89.26, QED 0.86
Compound (SMILES): CCC(CC)C(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: MEBJUZYVSOMTIW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated with compound for 15 mins by carbon dioxide hydration assay
Measurement: Ki = 33.8 nM (pChEMBL 7.46999979019165)
Descriptors: MW 298.41, ALogP 1.43, HBA 3, HBD 2, PSA 89.26, QED 0.8
Compound (SMILES): C[C@@H]1CCN(c2cnc3cc(F)c(F)cc3n2)CCN1C(=O)c1ccccc1-n1nccn1
InChIKey: GOTIIFLZZULEEL-OAHLLOKOSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H](S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R expressed in CHO cells after 3 hrs by scintillation counting
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 449.46, ALogP 3.23, HBA 7, HBD 0, PSA 80.04, QED 0.48
Compound (SMILES): C[C@@H]1CCN(c2ncc3c(n2)CCCC3)CCN1C(=O)c1ccccc1-n1nccn1
InChIKey: FJESWXBARXLORJ-QGZVFWFLSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H](S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R expressed in CHO cells after 3 hrs by scintillation counting
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 417.52, ALogP 2.68, HBA 7, HBD 0, PSA 80.04, QED 0.65
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3nc4ccccc4o3)CC[C@H]2C)c1
InChIKey: ZACJKMOEFBPFHF-QGZVFWFLSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H](S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R expressed in CHO cells after 3 hrs by scintillation counting
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 416.49, ALogP 3.46, HBA 7, HBD 0, PSA 80.29, QED 0.51
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3nc4cc(Cl)ccc4o3)CC[C@H]2C)c1
InChIKey: JYTNQNCOQXFQPK-MRXNPFEDSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P58308
Assay: Antagonist activity at mouse OX2 receptor expressed in HEK cells assessed as inhibition of orexin A-induced Ca2+ accumulation after 1 hr by Fluo-4-AM staining-based FLIPR assay
Measurement: Ki = 8.71 nM (pChEMBL 8.0600004196167)
Descriptors: MW 450.93, ALogP 4.11, HBA 7, HBD 0, PSA 80.29, QED 0.47
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1c1cccc([N+](=O)[O-])c1
InChIKey: ANEBWFXPVPTEET-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: TP_TRANSPORTER: inhibition of Daunorubicin transepithelial transport (basal to apical) (Daunorubicin: 0.035 uM) in MDR1-expressing LLC-PK1 cells
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 610.71, ALogP 4.95, HBA 9, HBD 1, PSA 114.25, QED 0.19
Compound (SMILES): Cc1cncc2cccc(S(=O)(=O)N3CCCNCC3C)c12
InChIKey: AWDORCFLUJZUQS-UHFFFAOYSA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TOPK
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 319.43, ALogP 1.92, HBA 4, HBD 1, PSA 62.3, QED 0.92
Compound (SMILES): O=c1c2ccccc2oc2cccc(Cn3ccnc3)c12
InChIKey: FJYGKMHQKKRCON-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 276.3, ALogP 3.19, HBA 4, HBD 0, PSA 48.03, QED 0.53
Compound (SMILES): COC(=O)c1cc2c(N)c3c(nc2nc1C)CCC3
InChIKey: MQPBTVIMKAUQQC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 257.29, ALogP 1.8, HBA 5, HBD 1, PSA 78.1, QED 0.79
Compound (SMILES): CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1.Cl
InChIKey: ITPDYQOUSLNIHG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Identification of Novel General Anesthetics. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 645.32, ALogP 6.94, HBA 4, HBD 0, PSA 42.68, QED 0.17
Compound (SMILES): Cc1cccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1.Cl
InChIKey: GJNMJOHYRWHJQB-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 390.96, ALogP 5.56, HBA 2, HBD 0, PSA 6.48, QED 0.56
Compound (SMILES): COC(=O)c1cc2c(N)c3c(nc2nc1C)CCCC3
InChIKey: FQFLQQWHOCNXQY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 271.32, ALogP 2.19, HBA 5, HBD 1, PSA 78.1, QED 0.8
Compound (SMILES): COC(=O)c1cc2c(N)c3c(nc2nc1C)CCCCC3
InChIKey: BMMDNFSOYOPLJH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 285.35, ALogP 2.58, HBA 5, HBD 1, PSA 78.1, QED 0.64
Compound (SMILES): COC(=O)c1cc2c(N)c3c(nc2nc1C)CCCCCC3
InChIKey: MJNRKJNEVQCSGU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 299.37, ALogP 2.97, HBA 5, HBD 1, PSA 78.1, QED 0.82
Compound (SMILES): CCOC(=O)c1cc2c(N)c3c(nc2nc1C)CCC3
InChIKey: KEQYWVWFPKVEHO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 271.32, ALogP 2.19, HBA 5, HBD 1, PSA 78.1, QED 0.85
Compound (SMILES): CCOC(=O)c1cc2c(N)c3c(nc2nc1C)CCCCC3
InChIKey: KTSROZJJBCCRGO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 299.37, ALogP 2.97, HBA 5, HBD 1, PSA 78.1, QED 0.68
Compound (SMILES): Cc1ccc(C(C)C)c(OCC(O)CN2CCC(CN3C(=O)c4cccc5cccc(c45)C3=O)CC2)c1
InChIKey: LTIGBEPXXOGOFS-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Antagonist activity at human adrenergic beta-1 receptor expressed in CHOK1 cells assessed as inhibition of cAMP accumulation by HTRF assay
Measurement: IC50 = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 500.64, ALogP 5.02, HBA 5, HBD 1, PSA 70.08, QED 0.44
Compound (SMILES): CCOC(=O)c1cc2c(N)c3c(nc2nc1C)CCCCCC3
InChIKey: LQZDBOQHVFTGOE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 313.4, ALogP 3.36, HBA 5, HBD 1, PSA 78.1, QED 0.86
Compound (SMILES): CSc1nc2cc(Cl)c(Oc3cccc(Cl)c3Cl)cc2[nH]1
InChIKey: NQPDXQQQCQDHHW-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 359.67, ALogP 6.04, HBA 3, HBD 1, PSA 37.91, QED 0.58
Compound (SMILES): C=CCc1ccccc1OCC(O)CN1CCC(CN2C(=O)c3cccc4cccc(c34)C2=O)CC1
InChIKey: XNVACWCCVJPZOD-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human adrenergic beta3 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF assay
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 484.6, ALogP 4.32, HBA 5, HBD 1, PSA 70.08, QED 0.36
Compound (SMILES): COc1ccc(OCC(O)CNC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)cc1
InChIKey: OTPXFDNEIWKIRR-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human adrenergic beta3 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 490.63, ALogP 4.37, HBA 8, HBD 2, PSA 79.74, QED 0.36
Compound (SMILES): O=S(=O)(c1ccccc1)c1cnc2c(N3CCNCC3)cccc2c1
InChIKey: JJZFWROHYSMCMU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-Ketanserin from human 5HT2AR expressed in CHO-K1 cell membranes after 1.5 hrs by microbeta counting method
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 353.45, ALogP 2.48, HBA 5, HBD 1, PSA 62.3, QED 0.78