lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(NC2CCCCC2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: DJDYMAHXZBQZKH-UHFFFAOYSA-M
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49653
Assay: Antagonist activity against rat P2X2 receptor expressed in Xenopus laevis oocyte assessed as inhibition of alpha, beta-meATP-induced inward current by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 400.46, ALogP 3.04, HBA 6, HBD 3, PSA 126.56, QED 0.46
Compound (SMILES): Cl.N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1cccc(Cl)c1
InChIKey: IPJBZQFFMJCHHB-VOMIJIAVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin using tPa (CH3SO2-D-Cha-Gly-Arg-pNA.AcOH) as chromogenic substrate by kinetic photometric assay
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 385.89, ALogP 2.52, HBA 3, HBD 2, PSA 75.43, QED 0.8
Compound (SMILES): O=c1[nH]c2cccc(Oc3cccc(NS(=O)(=O)Cc4cccc(OC(F)(F)F)c4)c3)c2[nH]1
InChIKey: VJPLGVNBOCWNFS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in Sf9 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 479.44, ALogP 4.49, HBA 5, HBD 3, PSA 113.28, QED 0.36
Compound (SMILES): O=C(Nc1cccc(Oc2cccc3[nH]c(=O)[nH]c23)c1)c1ccccc1OC(F)(F)F
InChIKey: XDXDUJSPCAOGCV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in Sf9 cells
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 429.35, ALogP 4.8, HBA 4, HBD 3, PSA 96.21, QED 0.42
Compound (SMILES): O=C(Nc1cccc(Oc2cccc3[nH]c(=O)[nH]c23)c1)c1ccc(F)c(OC(F)(F)F)c1
InChIKey: AEMLUZWJQNMRFC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in Sf9 cells
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 447.34, ALogP 4.94, HBA 4, HBD 3, PSA 96.21, QED 0.38
Compound (SMILES): O=C(Nc1cccc(Oc2cccc3[nH]c(=O)[nH]c23)c1)c1cccc(OC(F)(F)F)c1F
InChIKey: WUOQXYRTBBCBNB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in Sf9 cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 447.34, ALogP 4.94, HBA 4, HBD 3, PSA 96.21, QED 0.38
Compound (SMILES): NC1(Cc2ccccc2Cl)CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: ZIJXGYJGMQFIDA-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition Assay: In a final reaction volume of 25 ul, ROCK-II (h) (5-10 mU) is incubated with 50 mM Tris pH 7.5, 0.1 mM EGTA, 30 uM KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK (SEQ ID NO:1), 10 mM MgAcetate and [gamma-33P-ATP] (specific activity approx. 500 cpm/pmol, concentration as required). The reaction is initiated by the addition of the MgATP mix. After incubation for 40 minutes at room temperature, the reaction is stopped by the addition of 5 ul of a 3% phosphoric acid solution. 10 ul of the reaction is then spotted onto a P30 filtermat and washed three times for 5 minutes in 75 mM phosphoric acid and once in methanol prior to drying and scintillation counting.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 341.85, ALogP 3.15, HBA 4, HBD 2, PSA 70.83, QED 0.77
Compound (SMILES): COc1ccc(N2CCN(Cc3cn(-c4ccc(Cl)cc4)nn3)CC2)cc1
InChIKey: DVLROUSUWPDMRJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in Wistar rat cortex homogenate
Measurement: Ki > 19170 nM (pChEMBL 4.7170000076293945)
Descriptors: MW 383.88, ALogP 3.25, HBA 6, HBD 0, PSA 46.42, QED 0.68
Compound (SMILES): O=[N+]([O-])c1ccc(-n2cc(CN3CCN(c4ccccc4)CC3)nn2)cc1
InChIKey: JYIDRIYYIATMLZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in Wistar rat cortex homogenate
Measurement: Ki > 19170 nM (pChEMBL 4.7170000076293945)
Descriptors: MW 364.41, ALogP 2.5, HBA 7, HBD 0, PSA 80.33, QED 0.51
Compound (SMILES): CC(=O)Nc1ccc(-n2cc(CN3CCN(c4ccccc4)CC3)nn2)cc1
InChIKey: CPFQNXKICZNUDF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in Wistar rat cortex homogenate
Measurement: Ki > 19170 nM (pChEMBL 4.7170000076293945)
Descriptors: MW 376.46, ALogP 2.55, HBA 6, HBD 1, PSA 66.29, QED 0.74
Compound (SMILES): Cc1nc2ccccn2c1CN1CCN(c2ccccc2)CC1
InChIKey: TXCIWHWIDCDHAN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in Wistar rat cortex homogenate
Measurement: Ki = 11570 nM (pChEMBL 4.940000057220459)
Descriptors: MW 306.41, ALogP 2.96, HBA 4, HBD 0, PSA 23.78, QED 0.74
Compound (SMILES): Cc1nc2ccccn2c1CN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: KPTAMQXXLRVOOO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in Wistar rat cortex homogenate
Measurement: Ki = 4920 nM (pChEMBL 5.309999942779541)
Descriptors: MW 340.86, ALogP 3.62, HBA 4, HBD 0, PSA 23.78, QED 0.73
Compound (SMILES): O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1cccc(F)c1
InChIKey: DUHKHQKTAJUAJL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of PPHT-red from SNAP-tagged human D2LR expressed in CHOK1 cell membranes by TR-FRET assay
Measurement: Ki = 38.02 nM (pChEMBL 7.420000076293945)
Descriptors: MW 375.87, ALogP 4.43, HBA 3, HBD 1, PSA 40.54, QED 0.76
Compound (SMILES): CC(NC1CCCC1)C(=O)c1cccc(F)c1
InChIKey: CFVHNYYHCCJXDK-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Antagonist activity at alpha-1-beta-1-gamma-delta nAChR receptor expressed in human TE671/RD cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 235.3, ALogP 2.93, HBA 2, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): CC(NC1CCCC1)C(=O)c1cccc(Br)c1
InChIKey: ZZWUEOYQVWAKCJ-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Antagonist activity at alpha-1-beta-1-gamma-delta nAChR receptor expressed in human TE671/RD cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 296.21, ALogP 3.55, HBA 2, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): Cc1cccc(C(=O)C(C)NC2CCCC2)c1
InChIKey: VLLKJTHFWNJPCE-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Antagonist activity at alpha-1-beta-1-gamma-delta nAChR receptor expressed in human TE671/RD cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 231.34, ALogP 3.1, HBA 2, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): O=C1Cc2cnc(Nc3ccccc3Br)nc2-c2ccccc2N1
InChIKey: SPGJVHVPLQMJKD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 381.23, ALogP 4.14, HBA 4, HBD 2, PSA 66.91, QED 0.7
Compound (SMILES): O=C1Cc2cnc(Nc3ccccc3O)nc2-c2ccccc2N1
InChIKey: GUFPGPJITLCTNE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 318.34, ALogP 3.09, HBA 5, HBD 3, PSA 87.14, QED 0.63
Compound (SMILES): COc1ccc(Nc2ncc3c(n2)-c2ccccc2NC(=O)C3)cc1O
InChIKey: SRLAWDYDLHMAMZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 348.36, ALogP 3.1, HBA 6, HBD 3, PSA 96.37, QED 0.67
Compound (SMILES): O=C1Cc2cnc(Nc3ccc(O)c(Cl)c3)nc2-c2ccccc2N1
InChIKey: NKTDDFFCFNHRMA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 352.78, ALogP 3.74, HBA 5, HBD 3, PSA 87.14, QED 0.61
Compound (SMILES): Cc1cc(O)ccc1Nc1ncc2c(n1)-c1ccccc1NC(=O)C2
InChIKey: CDACNIVVKYXGBO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 332.36, ALogP 3.4, HBA 5, HBD 3, PSA 87.14, QED 0.63
Compound (SMILES): CCOC[C@H]1[C@@H]2CN(C)C[C@]12c1ccc(Cl)c(Cl)c1
InChIKey: UVFXBMLDXDSRJM-SLEUVZQESA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human recombinant NET expressed in BacMam virus-transduced cells by scintillation proximity assay
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 300.23, ALogP 3.46, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): FC(F)(F)COC[C@H]1[C@@H]2CNC[C@@]21c1ccc(Cl)c(Cl)c1
InChIKey: VTIJRYTVJGTTAJ-OUJBWJOFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human recombinant DAT expressed in BacMam virus-transduced cells by scintillation proximity assay
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 340.17, ALogP 3.66, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): FC(F)(F)COC[C@@H]1[C@H]2CNC[C@]21c1ccc(Cl)c(Cl)c1
InChIKey: VTIJRYTVJGTTAJ-BREBYQMCSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human recombinant NET expressed in BacMam virus-transduced cells by scintillation proximity assay
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 340.17, ALogP 3.66, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): CC(C)OC[C@H]1[C@@H]2CNC[C@@]21c1ccc(Cl)c(Cl)c1
InChIKey: JNLXUEPMJIMNHM-SLEUVZQESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human recombinant DAT expressed in BacMam virus-transduced cells by scintillation proximity assay
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 300.23, ALogP 3.51, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): O=C(Nc1cccc(Oc2cccc3[nH]c(=O)[nH]c23)c1)c1cc(OC(F)(F)F)ccc1F
InChIKey: WBWDIPZRNFZMQM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in Sf9 cells
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 447.34, ALogP 4.94, HBA 4, HBD 3, PSA 96.21, QED 0.38
Compound (SMILES): O=C(Nc1cccc(Oc2cccc3[nH]c(=O)[nH]c23)c1)c1cc(Cl)cc(OC(F)(F)F)c1
InChIKey: VOMNQGABWLLXIQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in Sf9 cells
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 463.8, ALogP 5.45, HBA 4, HBD 3, PSA 96.21, QED 0.37
Compound (SMILES): O=C(Nc1cccc(Oc2cccc3[nH]c(=O)[nH]c23)c1)c1cccc(OC(F)(F)C(F)F)c1
InChIKey: DPLQTLHJBLSJJT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in Sf9 cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 461.37, ALogP 5.14, HBA 4, HBD 3, PSA 96.21, QED 0.33
Compound (SMILES): O=C(Nc1cccc(Oc2cccc3[nH]c(=O)[nH]c23)c1)c1cccc(SC(F)(F)F)c1
InChIKey: FOEHPRUQMPZGMN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in Sf9 cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 445.42, ALogP 5.51, HBA 4, HBD 3, PSA 86.98, QED 0.35
Compound (SMILES): NC(=O)c1ccc(Oc2ccc(-c3cc4ccc(C(N)=O)cc4[nH]3)cc2)cc1
InChIKey: IPGRSHQETCLGQF-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis anthrax lethal factor by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 371.4, ALogP 3.83, HBA 3, HBD 3, PSA 111.2, QED 0.5
Compound (SMILES): N#Cc1ccc(Oc2ccc(-c3cc4ccc(C(=N)N)cc4[nH]3)cc2)cc1
InChIKey: YOZWWKHGXNKWEH-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis anthrax lethal factor by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.4, ALogP 4.78, HBA 3, HBD 3, PSA 98.68, QED 0.36
Compound (SMILES): COc1cccc(C(=O)C(C)NC2CCCC2)c1
InChIKey: ZMRXSORFBXMBCB-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Antagonist activity at alpha-1-beta-1-gamma-delta nAChR receptor expressed in human TE671/RD cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 247.34, ALogP 2.8, HBA 3, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): CC(NC1CCCC1)C(=O)c1cccc([N+](=O)[O-])c1
InChIKey: AMOKJMKEFDPTPN-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Antagonist activity at alpha-1-beta-1-gamma-delta nAChR receptor expressed in human TE671/RD cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 262.31, ALogP 2.7, HBA 4, HBD 1, PSA 72.24, QED 0.5
Compound (SMILES): CC(C(=O)c1cccc(F)c1)N1CCCCC1
InChIKey: UDGISDAHRCDXMV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta2 nAChR receptor expressed in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 235.3, ALogP 2.88, HBA 2, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): CC(C(=O)c1cccc(Br)c1)N1CCCCC1
InChIKey: DNVMLFGJFSQQDE-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Antagonist activity at alpha-1-beta-1-gamma-delta nAChR receptor expressed in human TE671/RD cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 296.21, ALogP 3.51, HBA 2, HBD 0, PSA 20.31, QED 0.8
Compound (SMILES): Nc1nc(-c2ccccc2)cn1/N=C/c1ccccc1
InChIKey: WWRNHYJLVIXUEJ-WOJGMQOQSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 262.32, ALogP 3.01, HBA 4, HBD 1, PSA 56.2, QED 0.74
Compound (SMILES): COc1ccc2c(c1)NC(=O)Cc1cnc(Nc3ccc(O)cc3)nc1-2
InChIKey: IRDQZYNDOWVJIZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 348.36, ALogP 3.1, HBA 6, HBD 3, PSA 96.37, QED 0.63
Compound (SMILES): COc1ccc(Nc2ncc3c(n2)-c2ccc(OC)cc2NC(=O)C3)cc1
InChIKey: SKCATAJFICHYLV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 362.39, ALogP 3.4, HBA 6, HBD 2, PSA 85.37, QED 0.74
Compound (SMILES): CCOc1ccc(Nc2ncc3c(n2)-c2ccc(OC)cc2NC(=O)C3)cc1
InChIKey: YOYKFXWWRVKLLS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 376.42, ALogP 3.79, HBA 6, HBD 2, PSA 85.37, QED 0.7
Compound (SMILES): COc1ccc2c(c1)NC(=O)Cc1cnc(Nc3cccc(O)c3)nc1-2
InChIKey: RCMAMGZVMIYCFL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 348.36, ALogP 3.1, HBA 6, HBD 3, PSA 96.37, QED 0.67
Compound (SMILES): COc1ccc2c(c1)NC(=O)Cc1cnc(Nc3ccc(OC)c(O)c3)nc1-2
InChIKey: YTJXTZVLUBWOAJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 378.39, ALogP 3.1, HBA 7, HBD 3, PSA 105.6, QED 0.64
Compound (SMILES): CC(C)OC[C@@H]1[C@H]2CNC[C@]21c1ccc(Cl)c(Cl)c1
InChIKey: JNLXUEPMJIMNHM-JMSVASOKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2CD6 by fluorescence assay
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 300.23, ALogP 3.51, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): Clc1ccc([C@]23CNC[C@H]2[C@@H]3COC2CCC2)cc1Cl
InChIKey: YMQUDJCSTPMZTF-HEHGZKQESA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human recombinant NET expressed in BacMam virus-transduced cells by scintillation proximity assay
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 312.24, ALogP 3.65, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): Cl.Clc1ccc([C@]23CNC[C@H]2[C@@H]3COC2CCC2)cc1Cl
InChIKey: AVDNQARKBDHXAZ-UBNPUMAJSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human recombinant NET expressed in BacMam virus-transduced cells by scintillation proximity assay
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 312.24, ALogP 3.65, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): Clc1ccc([C@@]23CNC[C@@H]2[C@H]3COC2CCC2)cc1Cl
InChIKey: YMQUDJCSTPMZTF-IOASZLSFSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human recombinant NET expressed in BacMam virus-transduced cells by scintillation proximity assay
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 312.24, ALogP 3.65, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): Clc1ccc([C@]23CNC[C@H]2[C@@H]3COC2CCCC2)cc1Cl
InChIKey: ONSLZFSSJGOMSK-GRDNDAEWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human recombinant DAT expressed in BacMam virus-transduced cells by scintillation proximity assay
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 326.27, ALogP 4.04, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): COc1ccc(N(C(=O)CN2C=CN(c3ccccc3)C(=O)C(Cc3n[nH]c4ccccc34)C2=O)C(C)C)cc1
InChIKey: UDBSKDWEDIFMQS-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R expressed in CHO cells after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 29.51 nM (pChEMBL 7.53000020980835)
Descriptors: MW 537.62, ALogP 4.52, HBA 5, HBD 1, PSA 98.84, QED 0.33
Compound (SMILES): CC(C)(C)c1cccc(C(=O)Nc2cccc(Oc3cccc4[nH]c(=O)[nH]c34)c2)c1
InChIKey: UNNUWHXBIJOHMZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in Sf9 cells
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 401.47, ALogP 5.2, HBA 3, HBD 3, PSA 86.98, QED 0.44
Compound (SMILES): CCC(C)(C)c1cccc(C(=O)Nc2cccc(Oc3cccc4[nH]c(=O)[nH]c34)c2)c1
InChIKey: AIKJXDYVHVJKIU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in Sf9 cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 415.49, ALogP 5.59, HBA 3, HBD 3, PSA 86.98, QED 0.38
Compound (SMILES): O=C(Nc1cccc(Oc2cccc3[nH]c(=O)[nH]c23)c1)c1cccc(-n2cccc2)c1
InChIKey: AEXBTHAGIOLXFV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in Sf9 cells
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 410.43, ALogP 4.69, HBA 4, HBD 3, PSA 91.91, QED 0.39
Compound (SMILES): O=C(Nc1cccc(Oc2cccc3[nH]c(=O)[nH]c23)c1)c1cccc(-n2ccnc2)c1
InChIKey: FJEJUPFLERTFAG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in Sf9 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.42, ALogP 4.09, HBA 5, HBD 3, PSA 104.8, QED 0.41
Compound (SMILES): CC(C)(C)c1ccc(CC2(N)CCN(c3ncnc4[nH]ccc34)CC2)cc1
InChIKey: SNNUMARRAFQOGY-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human microsomal preparation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.51, ALogP 3.8, HBA 4, HBD 2, PSA 70.83, QED 0.74
Compound (SMILES): NC1(Cc2ccc(Cl)cc2Cl)CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: IHFNPMSBZFZRSQ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of PKB in human PC3M cells assessed as GSK3-beta phosphorylation by ELISA
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 376.29, ALogP 3.81, HBA 4, HBD 2, PSA 70.83, QED 0.73
Compound (SMILES): CN(C)CC/N=C(\N)c1ccc(Oc2ccc(-c3cc4ccc(/C(N)=N/CCN(C)C)cc4[nH]3)cc2)cc1
InChIKey: VONBUAGYAZLFEO-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum toxin BoNT/A light chain by HPLC-based assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 511.67, ALogP 4.16, HBA 5, HBD 3, PSA 108.26, QED 0.21
Compound (SMILES): c1cc(C2=NCCCN2)ccc1Oc1ccc(-c2cc3ccc(C4=NCCCN4)cc3[nH]2)cc1
InChIKey: PKOXESLXMLFVHE-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum toxin BoNT/A light chain by HPLC-based assay
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 449.56, ALogP 5.11, HBA 5, HBD 3, PSA 73.8, QED 0.4
Compound (SMILES): OC1CN=C(c2ccc(Oc3ccc(-c4cc5ccc(C6=NCC(O)CN6)cc5[nH]4)cc3)cc2)NC1
InChIKey: KZXMSXYZJNUMIG-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis anthrax lethal factor by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 481.56, ALogP 3.05, HBA 7, HBD 5, PSA 114.26, QED 0.3
Compound (SMILES): Cc1cccc(C(=O)C(C)N2CCCCC2)c1
InChIKey: VMEDIUSDIYRUSA-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Antagonist activity at alpha-1-beta-1-gamma-delta nAChR receptor expressed in human TE671/RD cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 231.34, ALogP 3.05, HBA 2, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): COc1cccc(C(=O)C(C)N2CCCCC2)c1
InChIKey: VIWKHXNVEIOPSC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta2 nAChR receptor expressed in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 247.34, ALogP 2.75, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): CC(C(=O)c1cccc([N+](=O)[O-])c1)N1CCCCC1
InChIKey: LTLFRBMKBHQUTH-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine uptake at human NET expressed in HEK293 cells
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 262.31, ALogP 2.65, HBA 4, HBD 0, PSA 63.45, QED 0.48
Compound (SMILES): CN1CCC=C(c2nsnc2OCCCOCCCCC(=O)NCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)C1
InChIKey: SJCQMSFAOMNDNV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 6.166 nM (pChEMBL 8.210000038146973)
Descriptors: MW 662.94, ALogP 7.21, HBA 9, HBD 2, PSA 101.5, QED 0.12
Compound (SMILES): CN1CCC=C(c2nsnc2OCCCOCCCC(=O)NCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)C1
InChIKey: RJLWTIWBORUOFS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 6.457 nM (pChEMBL 8.1899995803833)
Descriptors: MW 648.92, ALogP 6.82, HBA 9, HBD 2, PSA 101.5, QED 0.13
Compound (SMILES): CN1CCC=C(c2nsnc2OCCCOCCC(=O)NCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)C1
InChIKey: CFWKOGVQRHXYDF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 22.91 nM (pChEMBL 7.639999866485596)
Descriptors: MW 634.89, ALogP 6.43, HBA 9, HBD 2, PSA 101.5, QED 0.15
Compound (SMILES): CN1CCC=C(c2nsnc2OCCCOCC(=O)NCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)C1
InChIKey: GFHYQYKEVCHEJJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 6.607 nM (pChEMBL 8.180000305175781)
Descriptors: MW 620.86, ALogP 6.04, HBA 9, HBD 2, PSA 101.5, QED 0.17
Compound (SMILES): CN1CCC=C(c2nsnc2OCCCOCCCCC(=O)NCCCCNc2c3c(nc4ccccc24)CCCC3)C1
InChIKey: FTWKOTDTSQWSAL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 8.71 nM (pChEMBL 8.0600004196167)
Descriptors: MW 606.84, ALogP 5.65, HBA 9, HBD 2, PSA 101.5, QED 0.19
Compound (SMILES): CN1CCC=C(c2nsnc2OCCCOCCCC(=O)NCCCCNc2c3c(nc4ccccc24)CCCC3)C1
InChIKey: WSQWFQGNZPVTQC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 8.511 nM (pChEMBL 8.069999694824219)
Descriptors: MW 592.81, ALogP 5.26, HBA 9, HBD 2, PSA 101.5, QED 0.22
Compound (SMILES): CN1CCC=C(c2nsnc2OCCCOCCC(=O)NCCCCNc2c3c(nc4ccccc24)CCCC3)C1
InChIKey: UFDWCHMFGTWGGU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 10.72 nM (pChEMBL 7.96999979019165)
Descriptors: MW 578.78, ALogP 4.87, HBA 9, HBD 2, PSA 101.5, QED 0.25
Compound (SMILES): COc1ccc2c(c1)NC(=O)Cc1cnc(Nc3ccc(O)c(Cl)c3)nc1-2
InChIKey: RHNQIPARHTZKOF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 382.81, ALogP 3.75, HBA 6, HBD 3, PSA 96.37, QED 0.6
Compound (SMILES): O=C1Cc2cnc(Nc3ccc(O)cc3)nc2-c2cnccc2N1
InChIKey: ZXRAHJQYKWJFOQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 319.32, ALogP 2.48, HBA 6, HBD 3, PSA 100.03, QED 0.63
Compound (SMILES): COc1ccc(Nc2ncc3c(n2)-c2cnccc2NC(=O)C3)cc1
InChIKey: VFARZUBCMCBSIY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 333.35, ALogP 2.79, HBA 6, HBD 2, PSA 89.03, QED 0.77
Compound (SMILES): CCOc1ccc(Nc2ncc3c(n2)-c2cnccc2NC(=O)C3)cc1
InChIKey: CMNMWXJPOUQMBC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 347.38, ALogP 3.18, HBA 6, HBD 2, PSA 89.03, QED 0.75
Compound (SMILES): O=C1Cc2cnc(Nc3cccc(O)c3)nc2-c2cnccc2N1
InChIKey: NFBRGEFBURVIHX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 319.32, ALogP 2.48, HBA 6, HBD 3, PSA 100.03, QED 0.67
Compound (SMILES): Clc1ccc([C@@]23CNC[C@@H]2[C@H]3COC2CCCC2)cc1Cl
InChIKey: ONSLZFSSJGOMSK-CPUCHLNUSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human recombinant NET expressed in BacMam virus-transduced cells by scintillation proximity assay
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 326.27, ALogP 4.04, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): Clc1ccc([C@]23CNC[C@H]2[C@@H]3COC2CCCCC2)cc1Cl
InChIKey: SUHBXDPETHQPJC-RLFYNMQTSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human recombinant NET expressed in BacMam virus-transduced cells by scintillation proximity assay
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 340.29, ALogP 4.43, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): Fc1ccc(OC[C@H]2[C@@H]3CNC[C@@]32c2ccc(Cl)c(Cl)c2)cc1
InChIKey: SXVNDMHECZDJQS-RLFYNMQTSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human recombinant NET expressed in BacMam virus-transduced cells by scintillation proximity assay
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 352.24, ALogP 4.3, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): CN(C)C[C@H]1[C@@H]2CNC[C@@]21c1ccc(Cl)c(Cl)c1
InChIKey: DFPSUOZWGQDKPI-COPLHBTASA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human recombinant NET expressed in BacMam virus-transduced cells by scintillation proximity assay
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 285.22, ALogP 2.64, HBA 2, HBD 1, PSA 15.27, QED 0.92
Compound (SMILES): CSC[C@H]1[C@@H]2CNC[C@@]21c1ccc(Cl)c(Cl)c1
InChIKey: UJQCJTWDIZLQBH-OUJBWJOFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human recombinant DAT expressed in BacMam virus-transduced cells by scintillation proximity assay
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 288.24, ALogP 3.44, HBA 2, HBD 1, PSA 12.03, QED 0.91
Compound (SMILES): CSC[C@@H]1[C@H]2CNC[C@]21c1ccc(Cl)c(Cl)c1
InChIKey: UJQCJTWDIZLQBH-BREBYQMCSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human recombinant NET expressed in BacMam virus-transduced cells by scintillation proximity assay
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 288.24, ALogP 3.44, HBA 2, HBD 1, PSA 12.03, QED 0.91
Compound (SMILES): COc1ccc2c(c1)C/C(=C\c1ccc(CN(C)Cc3ccccc3)cc1)C2=O
InChIKey: OITQYDGXLMDJCV-OEAKJJBVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE preincubated for 20 mins before substrate addition by Ellman's method
Measurement: IC50 = 28700 nM (pChEMBL 4.539999961853027)
Descriptors: MW 383.49, ALogP 5.15, HBA 3, HBD 0, PSA 29.54, QED 0.55
Compound (SMILES): COc1ccc(N(C(=O)CN2C=CN(c3ccccc3)C(=O)[C@@H](Cc3n[nH]c4ccccc34)C2=O)C(C)C)cc1
InChIKey: UDBSKDWEDIFMQS-SANMLTNESA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R expressed in CHO cells after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 1548.82 nM (pChEMBL 5.809999942779541)
Descriptors: MW 537.62, ALogP 4.52, HBA 5, HBD 1, PSA 98.84, QED 0.33
Compound (SMILES): COc1ccc(N(C(=O)CN2C=CN(c3ccccc3)C(=O)[C@H](Cc3n[nH]c4ccccc34)C2=O)C(C)C)cc1
InChIKey: UDBSKDWEDIFMQS-AREMUKBSSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R expressed in CHO cells after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 537.62, ALogP 4.52, HBA 5, HBD 1, PSA 98.84, QED 0.33
Compound (SMILES): O=C1C(Cc2n[nH]c3cc(F)ccc23)C(=O)N(c2ccccc2)C=CN1CC(=O)N1CCCCc2ccccc21
InChIKey: DZVNNLCYWPVJPN-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R expressed in CHO cells after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 537.6, ALogP 4.58, HBA 4, HBD 1, PSA 89.61, QED 0.38
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(Oc3ccccc3)cc2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: HMDHAVBZWQQWHA-UHFFFAOYSA-M
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49653
Assay: Antagonist activity against rat P2X2 receptor expressed in Xenopus laevis oocyte assessed as inhibition of alpha, beta-meATP-induced inward current by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 486.51, ALogP 4.83, HBA 7, HBD 3, PSA 135.79, QED 0.24
Compound (SMILES): O=C(Nc1cccc(Oc2cccc3[nH]c(=O)[nH]c23)c1)c1cccc(N2CCCC2)c1
InChIKey: JVMRSZDCEJMQEL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in Sf9 cells
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 414.47, ALogP 4.5, HBA 4, HBD 3, PSA 90.22, QED 0.45
Compound (SMILES): O=C(Nc1cccc(Oc2cccc3[nH]c(=O)[nH]c23)c1)c1cccc(N2CCCCC2)c1
InChIKey: IINMZJCJAROZSI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in Sf9 cells
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 428.49, ALogP 4.89, HBA 4, HBD 3, PSA 90.22, QED 0.42
Compound (SMILES): O=C(Nc1cccc(Oc2cccc3[nH]c(=O)[nH]c23)c1)c1cccc2ccccc12
InChIKey: GKJNNXMSCYZRFC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in Sf9 cells
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 395.42, ALogP 5.05, HBA 3, HBD 3, PSA 86.98, QED 0.4
Compound (SMILES): O=C(Nc1cccc(Oc2cccc3[nH]c(=O)[nH]c23)c1)c1cccc2c1OCCO2
InChIKey: RELREDUCQZXNEI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in Sf9 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 403.39, ALogP 3.67, HBA 5, HBD 3, PSA 105.44, QED 0.48
Compound (SMILES): Clc1cccc(Cl)c1CO/N=C/c1cc[n+](CCC[n+]2ccc(/C=N/OCc3c(Cl)cccc3Cl)cc2)cc1.[Br-].[Br-]
InChIKey: AZDRQTFJLLPWHF-QVTHAZQSSA-L
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE by modified Ellman's method
Measurement: IC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 604.37, ALogP 7.07, HBA 4, HBD 0, PSA 50.94, QED 0.1
Compound (SMILES): Clc1cccc(Cl)c1CO/N=C/c1cc[n+](CCCc2ccccc2)cc1.[Br-]
InChIKey: VNOVHRIKWCZABV-SRTPWMEPSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE by modified Ellman's method
Measurement: IC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 400.33, ALogP 5.46, HBA 2, HBD 0, PSA 25.47, QED 0.28
Compound (SMILES): NC1(COCc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: UFBYOZWKWYKBBZ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of PKB in human U87MG cells assessed as GSK3-beta phosphorylation by ELISA
Measurement: IC50 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 371.87, ALogP 3.13, HBA 5, HBD 2, PSA 80.06, QED 0.72
Compound (SMILES): N#Cc1ccc(Oc2ccc(-c3cc4ccc(C#N)cc4[nH]3)nc2)cc1
InChIKey: JRKQIUTZPVEJDQ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis anthrax lethal factor by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.35, ALogP 4.77, HBA 4, HBD 1, PSA 85.49, QED 0.58
Compound (SMILES): c1cc(C2=NCCN2)ccc1Oc1ccc(-c2cc3ccc(C4=NCCN4)cc3[nH]2)nc1
InChIKey: QMTVPFKUYBABCG-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum toxin BoNT/A light chain by FRET assay
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 422.49, ALogP 3.72, HBA 6, HBD 3, PSA 86.69, QED 0.46
Compound (SMILES): c1cc(C2=NCCCN2)ccc1Oc1ccc(-c2cc3ccc(C4=NCCCN4)cc3[nH]2)nc1
InChIKey: FQSGYUOFFSDKSZ-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum toxin BoNT/A light chain by HPLC-based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 450.55, ALogP 4.5, HBA 6, HBD 3, PSA 86.69, QED 0.42
Compound (SMILES): CN1CCC=C(c2nsnc2OCCCOCC(=O)NCCCCNc2c3c(nc4ccccc24)CCCC3)C1
InChIKey: MKCGPASFXDHNRR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 12.02 nM (pChEMBL 7.920000076293945)
Descriptors: MW 564.76, ALogP 4.48, HBA 9, HBD 2, PSA 101.5, QED 0.28
Compound (SMILES): CN1CCC=C(c2nsnc2OCCCCNCCCNc2c3c(nc4ccccc24)CCCC3)C1
InChIKey: DVECOLWIOOJDML-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 506.72, ALogP 4.93, HBA 8, HBD 2, PSA 75.2, QED 0.34
Compound (SMILES): O=C1Cc2cnc(Nc3ccc(O)c(Cl)c3)nc2-c2cnccc2N1
InChIKey: VCKGXGZVFOOGNC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 353.77, ALogP 3.14, HBA 6, HBD 3, PSA 100.03, QED 0.61
Compound (SMILES): O=C1Cc2cnc(Nc3ccc(O)cc3)nc2-c2ncccc2N1
InChIKey: FZJNFTXYFQWNGH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 319.32, ALogP 2.48, HBA 6, HBD 3, PSA 100.03, QED 0.63
Compound (SMILES): COc1ccc(Nc2ncc3c(n2)-c2ncccc2NC(=O)C3)cc1
InChIKey: ZHHMMZHUDGUJKT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 333.35, ALogP 2.79, HBA 6, HBD 2, PSA 89.03, QED 0.77
Compound (SMILES): CCOc1ccc(Nc2ncc3c(n2)-c2ncccc2NC(=O)C3)cc1
InChIKey: LXRFOXKXUGKQGV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 347.38, ALogP 3.18, HBA 6, HBD 2, PSA 89.03, QED 0.75
Compound (SMILES): O=C1Cc2cnc(Nc3cccc(O)c3)nc2-c2ncccc2N1
InChIKey: DKMQQYBCJVFNRW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 319.32, ALogP 2.48, HBA 6, HBD 3, PSA 100.03, QED 0.67
Compound (SMILES): CCC[C@H]1[C@@H]2CNC[C@]12c1ccc(Cl)c(Cl)c1
InChIKey: VXAKZDFZAIJNGP-MJVIPROJSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human recombinant SERT expressed in BacMam virus-transduced cells by scintillation proximity assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 270.2, ALogP 3.88, HBA 1, HBD 1, PSA 12.03, QED 0.88
Compound (SMILES): COC[C@H]1[C@@H]2CNC[C@@]21c1ccc2ccccc2c1
InChIKey: VNJFIBFHISUZRV-YESZJQIVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human recombinant DAT expressed in BacMam virus-transduced cells by scintillation proximity assay
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 253.34, ALogP 2.57, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): COC[C@@H]1[C@H]2CNC[C@]21c1ccc2ccccc2c1
InChIKey: VNJFIBFHISUZRV-ZACQAIPSSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2CD6 by fluorescence assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 253.34, ALogP 2.57, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): OCC[C@H]1[C@@H]2CNC[C@]12c1ccc(Cl)c(Cl)c1
InChIKey: ZVZFXZCYKJIUGR-KWBADKCTSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human recombinant NET expressed in BacMam virus-transduced cells by scintillation proximity assay
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 272.17, ALogP 2.46, HBA 2, HBD 2, PSA 32.26, QED 0.89
Compound (SMILES): COc1ccc2c(c1)C(=O)/C(=C/c1ccc(CN(C)Cc3ccccc3)cc1)C2
InChIKey: HKUGGLLNRGRLLR-OEAKJJBVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE preincubated for 20 mins before substrate addition by Ellman's method
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 383.49, ALogP 5.15, HBA 3, HBD 0, PSA 29.54, QED 0.55
Compound (SMILES): CCN(Cc1ccccc1)Cc1ccc(/C=C2\Cc3ccc(OC)cc3C2=O)cc1
InChIKey: BQLCRHJSCGEICV-BUVRLJJBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE preincubated for 20 mins before substrate addition by Ellman's method
Measurement: IC50 = 4930 nM (pChEMBL 5.309999942779541)
Descriptors: MW 397.52, ALogP 5.54, HBA 3, HBD 0, PSA 29.54, QED 0.49
Compound (SMILES): CN(Cc1ccccc1)Cc1ccc(/C=C2\Cc3ccccc3C2=O)cc1
InChIKey: FQNITJPHVSUPLX-HZHRSRAPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE preincubated for 20 mins before substrate addition by Ellman's method
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 353.47, ALogP 5.14, HBA 2, HBD 0, PSA 20.31, QED 0.59
Compound (SMILES): CCN(CC)CCOc1ccc2c(c1)C/C(=C\c1ccc(CN(C)Cc3ccccc3)cc1)C2=O
InChIKey: KOYSVHXYWHCRDJ-TURZUDJPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE preincubated for 20 mins before substrate addition by Ellman's method
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 468.64, ALogP 5.86, HBA 4, HBD 0, PSA 32.78, QED 0.33
Compound (SMILES): O=C1C(Cc2n[nH]c3ccccc23)C(=O)N(c2ccccc2)C=CN1CC(=O)N1CCCCc2ccccc21
InChIKey: JEWNLXJTOYXCLJ-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R expressed in CHO cells after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 519.61, ALogP 4.44, HBA 4, HBD 1, PSA 89.61, QED 0.4
Compound (SMILES): O=C1[C@H](Cc2n[nH]c3ccccc23)C(=O)N(c2ccccc2)C=CN1CC(=O)N1CCCCc2ccccc21
InChIKey: JEWNLXJTOYXCLJ-VWLOTQADSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R expressed in CHO cells after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 61.66 nM (pChEMBL 7.210000038146973)
Descriptors: MW 519.61, ALogP 4.44, HBA 4, HBD 1, PSA 89.61, QED 0.4
Compound (SMILES): O=C1[C@@H](Cc2n[nH]c3ccccc23)C(=O)N(c2ccccc2)C=CN1CC(=O)N1CCCCc2ccccc21
InChIKey: JEWNLXJTOYXCLJ-RUZDIDTESA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R expressed in CHO cells after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 519.61, ALogP 4.44, HBA 4, HBD 1, PSA 89.61, QED 0.4
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(F)cc2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: BHZFYYWRXARNQM-UHFFFAOYSA-M
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49653
Assay: Antagonist activity against rat P2X2 receptor expressed in Xenopus laevis oocyte assessed as inhibition of alpha, beta-meATP-induced inward current by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 412.4, ALogP 3.17, HBA 6, HBD 3, PSA 126.56, QED 0.35