lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C#CCOc1ccc(C(=O)c2ccc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)C[C@@H](Cc3ccccc3)C(=O)N[C@@H](C)C(=O)N[C@@H]3N=C(C4CCCCC4)c4ccccc4NC3=O)cc2)cc1
InChIKey: HBXFXJVDXXQNMN-BPNTXOPJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase (unknown origin) using APP substrate assessed as amyloid-beta40 production
Measurement: IC50 = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 886.06, ALogP 6.85, HBA 8, HBD 5, PSA 175.29, QED 0.05
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H]1N=C(C2CCCCC2)c2ccccc2NC1=O
InChIKey: MKHGYZOIWHXDGL-TUYBRNEQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase (unknown origin) using APP substrate assessed as amyloid-beta40 production
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 723.91, ALogP 5.7, HBA 7, HBD 5, PSA 158.22, QED 0.15
Compound (SMILES): O=C(/C=C/CN1CCOCC1)N1CCOc2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc21
InChIKey: JWMBDFBXVNJSMO-OWOJBTEDSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR phosphorylation in EGF-stimulated human KB cells preincubated for 1 hr followed by EGF stimulation measured after 6 mins by ELISA
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 483.93, ALogP 3.78, HBA 7, HBD 1, PSA 79.82, QED 0.55
Compound (SMILES): O=C(/C=C/CN1CCOCC1)N1CCOc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3cc21
InChIKey: LSCYWBZWOOITKQ-GORDUTHDSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human KB cells assessed as reduction in EGF-stimulated EGFR phosphorylation preincubated for 1 hr followed by EGF stimulation and measured after 6 mins by ELISA
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 590.06, ALogP 5.36, HBA 8, HBD 1, PSA 89.05, QED 0.27
Compound (SMILES): CN(C)C/C=C/C(=O)N1CCOc2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc21
InChIKey: XHJPFLSAHTYUNW-ONEGZZNKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR phosphorylation in EGF-stimulated human KB cells preincubated for 1 hr followed by EGF stimulation measured after 6 mins by ELISA
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 441.89, ALogP 4.01, HBA 6, HBD 1, PSA 70.59, QED 0.6
Compound (SMILES): CN(C)C/C=C/C(=O)N1CCOc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3cc21
InChIKey: KPLGROMQFNWKJK-QPJJXVBHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 after 20 mins by LC/MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 548.02, ALogP 5.59, HBA 7, HBD 1, PSA 79.82, QED 0.29
Compound (SMILES): Fc1ccc(Nc2ncnc3cc4c(cc23)NCCO4)cc1Cl
InChIKey: MATORVNODLEICJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR in human A431 cells assessed as growth inhibition after 48 hrs by MTT assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 330.75, ALogP 3.97, HBA 5, HBD 2, PSA 59.07, QED 0.74
Compound (SMILES): Cc1ccc(C2=C(C(=O)Nc3ccno3)C(=O)N[C@@](c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)cc1
InChIKey: FFDGBYCTZXREGP-VWLOTQADSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition of human MGAT2 by LC/MS assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 567.49, ALogP 6.07, HBA 5, HBD 2, PSA 93.46, QED 0.2
Compound (SMILES): Cc1ccc(C2=C(C(=O)Nc3ccc(-c4nnn[nH]4)cc3)C(=O)N[C@@](c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)cc1
InChIKey: AGFBRJLGKYFTAT-LJAQVGFWSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition of human MGAT2 by LC/MS assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 644.58, ALogP 6.27, HBA 6, HBD 3, PSA 121.89, QED 0.11
Compound (SMILES): CCn1nnc(C2=C(c3ccc(C)cc3)CC(c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)NC2=O)n1
InChIKey: YTDRWNDMSGPTFZ-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition of human MGAT2 by LC/MS assay
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 553.51, ALogP 5.61, HBA 6, HBD 1, PSA 81.93, QED 0.29
Compound (SMILES): COc1ccc(NC(=O)C2=C(c3ccc(C)cc3)CC(c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)NC2=O)cc1
InChIKey: FBBPRPJENPWDPL-UHFFFAOYSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: Inhibition of human recombinant MGAT2 expressed in Sf9 cell membrane using 2-monooleglycerol and [H3]-oleoyl-CoA as substrates incubated for 20 mins by scintillation proximity assay
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 606.56, ALogP 7.09, HBA 4, HBD 2, PSA 76.66, QED 0.15
Compound (SMILES): COc1ccc(CC2C(c3cccnc3)=N[C@H]3CC[C@@H]2C3)c(OC)c1
InChIKey: GPGGKQZICYGAAI-DMRSJCKZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]-cytisine from Sprague-Dawley rat brain alpha4beta2 nAChR after 4 hrs by liquid scintillation counting analysis
Measurement: Ki = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 336.44, ALogP 3.93, HBA 4, HBD 0, PSA 43.71, QED 0.83
Compound (SMILES): COc1ccc(CC2C(c3cccnc3)=N[C@@H]3CC[C@H]2C3)c(OC)c1
InChIKey: GPGGKQZICYGAAI-WATMCTIVSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]-cytisine from Sprague-Dawley rat brain alpha4beta2 nAChR after 4 hrs by liquid scintillation counting analysis
Measurement: Ki = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 336.44, ALogP 3.93, HBA 4, HBD 0, PSA 43.71, QED 0.83
Compound (SMILES): Oc1ccc(CC2C(c3cccnc3)=N[C@H]3CC[C@@H]2C3)cc1
InChIKey: OLCHJCXINICUTI-HMZVSMPESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]-cytisine from Sprague-Dawley rat brain alpha4beta2 nAChR after 4 hrs by liquid scintillation counting analysis
Measurement: Ki = 72.5 nM (pChEMBL 7.139999866485596)
Descriptors: MW 292.38, ALogP 3.62, HBA 3, HBD 1, PSA 45.48, QED 0.94
Compound (SMILES): Nc1ccc(CC2C(c3cccnc3)=N[C@H]3CC[C@@H]2C3)cc1
InChIKey: OSXVPYQOIYICJC-NAVMLSPISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]-cytisine from Sprague-Dawley rat brain alpha4beta2 nAChR after 4 hrs by liquid scintillation counting analysis
Measurement: Ki = 34.1 nM (pChEMBL 7.46999979019165)
Descriptors: MW 291.4, ALogP 3.49, HBA 3, HBD 1, PSA 51.27, QED 0.88
Compound (SMILES): FC(F)(F)c1ccc2c(N3CCNCC3)ccnc2c1
InChIKey: BVERGOAQAVGIGE-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Covalent inhibition of recombinant human His-tagged p47phox SH3A-B domain (151 to 285 residues) expressed in Escherichia coli BL21 (DE3) cells interaction with Cy5-p22phox149-162 incubated for 10 mins by fluorescence polarization competition assay
Measurement: Ki = 894000 nM (pChEMBL 3.049999952316284)
Descriptors: MW 281.28, ALogP 2.66, HBA 3, HBD 1, PSA 28.16, QED 0.87
Compound (SMILES): Cc1ccc2nc(C(F)(F)F)cc(N3CCN(C)CC3)c2c1
InChIKey: BSZQQQLYPGVRIY-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity to N-terminal FLAG-tagged C-terminal His-10-tagged human beta2 adrenoceptor expressed in insect Sf9 cells by surface plasmon resonance analysis in presence of maltose neopentyl glycol
Measurement: Kd = 1800 nM (pChEMBL 5.75)
Descriptors: MW 309.33, ALogP 3.31, HBA 3, HBD 0, PSA 19.37, QED 0.81
Compound (SMILES): Cc1ccc2nc(C(F)(F)F)cc(N3CCC(F)(F)CC3)c2c1
InChIKey: KKHMQNCHQZAPKZ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity to N-terminal FLAG-tagged C-terminal His-10-tagged human beta2 adrenoceptor expressed in insect Sf9 cells by surface plasmon resonance analysis in presence of maltose neopentyl glycol
Measurement: Kd = 67100 nM (pChEMBL 4.170000076293945)
Descriptors: MW 330.3, ALogP 4.8, HBA 2, HBD 0, PSA 16.13, QED 0.7
Compound (SMILES): Cc1ccc2nc(C(F)(F)F)cc(N3CCNCC3)c2c1
InChIKey: ZKHOZLXKYFBVMY-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity to N-terminal FLAG-tagged C-terminal His-10-tagged human beta2 adrenoceptor expressed in insect Sf9 cells by surface plasmon resonance analysis in presence of maltose neopentyl glycol
Measurement: Kd = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 295.31, ALogP 2.97, HBA 3, HBD 1, PSA 28.16, QED 0.88
Compound (SMILES): Clc1cncc(Cl)c1N1CCNCC1
InChIKey: GPCFTLKHUONISF-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity to N-terminal FLAG-tagged C-terminal His-10-tagged human beta2 adrenoceptor expressed in insect Sf9 cells by surface plasmon resonance analysis
Measurement: Kd = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 232.11, ALogP 1.8, HBA 3, HBD 1, PSA 28.16, QED 0.8
Compound (SMILES): c1ccc2c(N3CCNCC3)ccnc2c1
InChIKey: CGSWRHKBLLDUHO-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Covalent inhibition of recombinant human His-tagged p47phox SH3A-B domain (151 to 285 residues) expressed in Escherichia coli BL21 (DE3) cells interaction with Cy5-p22phox149-162 incubated for 10 mins by fluorescence polarization competition assay
Measurement: Ki = 697000 nM (pChEMBL 3.1600000858306885)
Descriptors: MW 213.28, ALogP 1.64, HBA 3, HBD 1, PSA 28.16, QED 0.78
Compound (SMILES): Cc1cc(N2CCC(N3CCCC3C)C2)ccc1NC(=O)C1CCCO1
InChIKey: BSAKAGUSLYMSNM-UHFFFAOYSA-N
Target: Histamine receptor H3 (SINGLE PROTEIN), Macaca mulatta
UniProt: Q865E1
Assay: Displacement of [3H]N-alpha-methylhistamine from rhesus monkey histamine H3 receptor expressed in CHO cells
Measurement: Ki = 7.34 nM (pChEMBL 8.130000114440918)
Descriptors: MW 357.5, ALogP 3.18, HBA 4, HBD 1, PSA 44.81, QED 0.9
Compound (SMILES): Cc1cc(N2CC[C@H](N3CCC[C@@H]3C)C2)ccc1NC(=O)C1CCOCC1
InChIKey: RIVHKFKXQNJYDP-PXNSSMCTSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch-clamp technique
Measurement: IC50 = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 371.53, ALogP 3.42, HBA 4, HBD 1, PSA 44.81, QED 0.88
Compound (SMILES): Cc1cc(N2CC[C@@H](N3CCC[C@@H]3C)C2)ccc1NC(=O)C1CCOCC1
InChIKey: RIVHKFKXQNJYDP-FXAWDEMLSA-N
Target: Histamine receptor H3 (SINGLE PROTEIN), Macaca mulatta
UniProt: Q865E1
Assay: Displacement of [3H]N-alpha-methylhistamine from rhesus monkey histamine H3 receptor expressed in CHO cells
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 371.53, ALogP 3.42, HBA 4, HBD 1, PSA 44.81, QED 0.88
Compound (SMILES): Cc1cc(N2CC[C@H](N3CCC[C@@H]3C)C2)ccc1NC(=O)C1CCCCC1
InChIKey: KARKKBOPJCCXQK-RXVVDRJESA-N
Target: Histamine receptor H3 (SINGLE PROTEIN), Macaca mulatta
UniProt: Q865E1
Assay: Displacement of [3H]N-alpha-methylhistamine from rhesus monkey histamine H3 receptor expressed in CHO cells
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 369.55, ALogP 4.58, HBA 3, HBD 1, PSA 35.58, QED 0.84
Compound (SMILES): Cc1cc(N2CC[C@H](N3CCC[C@@H]3C)C2)ccc1NC(=O)C1CC2CCC1C2
InChIKey: PCUQHNTZXLPGNX-UCHSWXSZSA-N
Target: Histamine receptor H3 (SINGLE PROTEIN), Macaca mulatta
UniProt: Q865E1
Assay: Displacement of [3H]N-alpha-methylhistamine from rhesus monkey histamine H3 receptor expressed in CHO cells
Measurement: Ki = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 381.56, ALogP 4.43, HBA 3, HBD 1, PSA 35.58, QED 0.84
Compound (SMILES): Cc1cc(N2CC[C@H](N3CCC[C@@H]3C)C2)ccc1NC(=O)C1CCCC1
InChIKey: KIDXBKRFIRDXFS-PXNSSMCTSA-N
Target: Histamine receptor H3 (SINGLE PROTEIN), Macaca mulatta
UniProt: Q865E1
Assay: Displacement of [3H]N-alpha-methylhistamine from rhesus monkey histamine H3 receptor expressed in CHO cells
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 355.53, ALogP 4.19, HBA 3, HBD 1, PSA 35.58, QED 0.88
Compound (SMILES): Cc1cc(N2CC[C@H](N3CCC[C@@H]3C)C2)ccc1NC(=O)C1C(C)(C)C1(C)C
InChIKey: CJJRTJUBMZIMQU-HKUYNNGSSA-N
Target: Histamine receptor H3 (SINGLE PROTEIN), Macaca mulatta
UniProt: Q865E1
Assay: Displacement of [3H]N-alpha-methylhistamine from rhesus monkey histamine H3 receptor expressed in CHO cells
Measurement: Ki = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 383.58, ALogP 4.68, HBA 3, HBD 1, PSA 35.58, QED 0.82
Compound (SMILES): Cc1cc(N2CC[C@H](N3CCC[C@@H]3C)C2)ccc1NC(=O)CC1CCCC1
InChIKey: DKVILNAQMBVZGF-RXVVDRJESA-N
Target: Histamine receptor H3 (SINGLE PROTEIN), Macaca mulatta
UniProt: Q865E1
Assay: Displacement of [3H]N-alpha-methylhistamine from rhesus monkey histamine H3 receptor expressed in CHO cells
Measurement: Ki = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 369.55, ALogP 4.58, HBA 3, HBD 1, PSA 35.58, QED 0.83
Compound (SMILES): Cc1cc(N2CC[C@H](N3CCC[C@@H]3C)C2)ccc1NC(=O)C1CCCO1
InChIKey: BSAKAGUSLYMSNM-WWKKGYIRSA-N
Target: Histamine receptor H3 (SINGLE PROTEIN), Macaca mulatta
UniProt: Q865E1
Assay: Displacement of [3H]N-alpha-methylhistamine from rhesus monkey histamine H3 receptor expressed in CHO cells
Measurement: Ki = 7.33 nM (pChEMBL 8.130000114440918)
Descriptors: MW 357.5, ALogP 3.18, HBA 4, HBD 1, PSA 44.81, QED 0.9
Compound (SMILES): Cc1cc(N2CCC(N3CCCC3C)C2)ccc1NC(=O)C1CC2CCC1C2
InChIKey: PCUQHNTZXLPGNX-UHFFFAOYSA-N
Target: Histamine receptor H3 (SINGLE PROTEIN), Macaca mulatta
UniProt: Q865E1
Assay: Displacement of [3H]N-alpha-methylhistamine from rhesus monkey histamine H3 receptor expressed in CHO cells
Measurement: Ki = 19.9 nM (pChEMBL 7.699999809265137)
Descriptors: MW 381.56, ALogP 4.43, HBA 3, HBD 1, PSA 35.58, QED 0.84
Compound (SMILES): Cc1cc(NC(=O)C2CC3CCC2C3)ccc1N1CCC(N2CCCC2C)C1
InChIKey: AEONKHQDKWWIPC-UHFFFAOYSA-N
Target: Histamine receptor H3 (SINGLE PROTEIN), Macaca mulatta
UniProt: Q865E1
Assay: Displacement of [3H]N-alpha-methylhistamine from rhesus monkey histamine H3 receptor expressed in CHO cells
Measurement: Ki = 130.3 nM (pChEMBL 6.880000114440918)
Descriptors: MW 381.56, ALogP 4.43, HBA 3, HBD 1, PSA 35.58, QED 0.84
Compound (SMILES): CC1CCCN1C1CCN(c2ccc(NC(=O)C3CC3)cc2)C1
InChIKey: YJTLIUOYMGJKGP-UHFFFAOYSA-N
Target: Histamine receptor H3 (SINGLE PROTEIN), Macaca mulatta
UniProt: Q865E1
Assay: Displacement of [3H]N-alpha-methylhistamine from rhesus monkey histamine H3 receptor expressed in CHO cells
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 313.45, ALogP 3.1, HBA 3, HBD 1, PSA 35.58, QED 0.93
Compound (SMILES): Cc1cc(N2CCC(N3CCCC3C)C2)ccc1NC(=O)C1CC1
InChIKey: JEVMXLNQHLYXIY-UHFFFAOYSA-N
Target: Histamine receptor H3 (SINGLE PROTEIN), Macaca mulatta
UniProt: Q865E1
Assay: Displacement of [3H]N-alpha-methylhistamine from rhesus monkey histamine H3 receptor expressed in CHO cells
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 327.47, ALogP 3.41, HBA 3, HBD 1, PSA 35.58, QED 0.92
Compound (SMILES): CC1CCCN1C1CCN(c2ccc(NC(=O)C3CC3)c(C(F)(F)F)c2)C1
InChIKey: QUVLTPSEQSBWKS-UHFFFAOYSA-N
Target: Histamine receptor H3 (SINGLE PROTEIN), Macaca mulatta
UniProt: Q865E1
Assay: Displacement of [3H]N-alpha-methylhistamine from rhesus monkey histamine H3 receptor expressed in CHO cells
Measurement: Ki = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 381.44, ALogP 4.12, HBA 3, HBD 1, PSA 35.58, QED 0.85
Compound (SMILES): Cc1cc(NC(=O)C2CC2)ccc1N1CCC(N2CCCC2C)C1
InChIKey: LFMNOHYCZLVTQR-UHFFFAOYSA-N
Target: Histamine receptor H3 (SINGLE PROTEIN), Macaca mulatta
UniProt: Q865E1
Assay: Displacement of [3H]N-alpha-methylhistamine from rhesus monkey histamine H3 receptor expressed in CHO cells
Measurement: Ki = 17.7 nM (pChEMBL 7.75)
Descriptors: MW 327.47, ALogP 3.41, HBA 3, HBD 1, PSA 35.58, QED 0.92
Compound (SMILES): CC1CCCN1C1CCN(c2ccc(NC(=O)C3C(C)(C)C3(C)C)cc2)C1
InChIKey: ZETKRQDDYKMOPO-UHFFFAOYSA-N
Target: Histamine receptor H3 (SINGLE PROTEIN), Macaca mulatta
UniProt: Q865E1
Assay: Displacement of [3H]N-alpha-methylhistamine from rhesus monkey histamine H3 receptor expressed in CHO cells
Measurement: Ki = 143.8 nM (pChEMBL 6.840000152587891)
Descriptors: MW 369.55, ALogP 4.37, HBA 3, HBD 1, PSA 35.58, QED 0.86
Compound (SMILES): Cc1cc(N2CCC(N3CCCC3C)C2)ccc1NC(=O)C1C(C)(C)C1(C)C
InChIKey: CJJRTJUBMZIMQU-UHFFFAOYSA-N
Target: Histamine receptor H3 (SINGLE PROTEIN), Macaca mulatta
UniProt: Q865E1
Assay: Displacement of [3H]N-alpha-methylhistamine from rhesus monkey histamine H3 receptor expressed in CHO cells
Measurement: Ki = 37.3 nM (pChEMBL 7.429999828338623)
Descriptors: MW 383.58, ALogP 4.68, HBA 3, HBD 1, PSA 35.58, QED 0.82
Compound (SMILES): Cc1cc(NC(=O)C2C(C)(C)C2(C)C)ccc1N1CCC(N2CCCC2C)C1
InChIKey: WXTBOKJYHOLEFC-UHFFFAOYSA-N
Target: Histamine receptor H3 (SINGLE PROTEIN), Macaca mulatta
UniProt: Q865E1
Assay: Displacement of [3H]N-alpha-methylhistamine from rhesus monkey histamine H3 receptor expressed in CHO cells
Measurement: Ki = 65.5 nM (pChEMBL 7.179999828338623)
Descriptors: MW 383.58, ALogP 4.68, HBA 3, HBD 1, PSA 35.58, QED 0.82
Compound (SMILES): CC1CCCN1C1CCN(c2ccc(NC(=O)CC3CCCC3)cc2)C1
InChIKey: WRBZABSLXIGYJG-UHFFFAOYSA-N
Target: Histamine receptor H3 (SINGLE PROTEIN), Macaca mulatta
UniProt: Q865E1
Assay: Displacement of [3H]N-alpha-methylhistamine from rhesus monkey histamine H3 receptor expressed in CHO cells
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 355.53, ALogP 4.27, HBA 3, HBD 1, PSA 35.58, QED 0.86
Compound (SMILES): Cc1cc(N2CCC(N3CCCC3C)C2)ccc1NC(=O)CC1CCCC1
InChIKey: DKVILNAQMBVZGF-UHFFFAOYSA-N
Target: Histamine receptor H3 (SINGLE PROTEIN), Macaca mulatta
UniProt: Q865E1
Assay: Displacement of [3H]N-alpha-methylhistamine from rhesus monkey histamine H3 receptor expressed in CHO cells
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 369.55, ALogP 4.58, HBA 3, HBD 1, PSA 35.58, QED 0.83
Compound (SMILES): Cc1cc(NC(=O)CC2CCCC2)ccc1N1CCC(N2CCCC2C)C1
InChIKey: YYOJXELLFPQIHG-UHFFFAOYSA-N
Target: Histamine receptor H3 (SINGLE PROTEIN), Macaca mulatta
UniProt: Q865E1
Assay: Displacement of [3H]N-alpha-methylhistamine from rhesus monkey histamine H3 receptor expressed in CHO cells
Measurement: Ki = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 369.55, ALogP 4.58, HBA 3, HBD 1, PSA 35.58, QED 0.83
Compound (SMILES): Cc1cc(N2CCC(N3CCCC3C)C2)ccc1NC(=O)C1CCOCC1
InChIKey: RIVHKFKXQNJYDP-UHFFFAOYSA-N
Target: Histamine receptor H3 (SINGLE PROTEIN), Macaca mulatta
UniProt: Q865E1
Assay: Displacement of [3H]N-alpha-methylhistamine from rhesus monkey histamine H3 receptor expressed in CHO cells
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 371.53, ALogP 3.42, HBA 4, HBD 1, PSA 44.81, QED 0.88
Compound (SMILES): Cc1cc(NC(=O)C2CCOCC2)ccc1N1CCC(N2CCCC2C)C1
InChIKey: WZFYVAXGOJDHFD-UHFFFAOYSA-N
Target: Histamine receptor H3 (SINGLE PROTEIN), Macaca mulatta
UniProt: Q865E1
Assay: Displacement of [3H]N-alpha-methylhistamine from rhesus monkey histamine H3 receptor expressed in CHO cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 371.53, ALogP 3.42, HBA 4, HBD 1, PSA 44.81, QED 0.88
Compound (SMILES): CC1CCCN1C1CCN(c2ccc(NC(=O)C3CCCO3)cc2)C1
InChIKey: HTKCUJOHGKJMCH-UHFFFAOYSA-N
Target: Histamine receptor H3 (SINGLE PROTEIN), Macaca mulatta
UniProt: Q865E1
Assay: Displacement of [3H]N-alpha-methylhistamine from rhesus monkey histamine H3 receptor expressed in CHO cells
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 343.47, ALogP 2.87, HBA 4, HBD 1, PSA 44.81, QED 0.91
Compound (SMILES): Cc1cc(NC(=O)C2CCCO2)ccc1N1CCC(N2CCCC2C)C1
InChIKey: GPSCHCFBKYKZKJ-UHFFFAOYSA-N
Target: Histamine receptor H3 (SINGLE PROTEIN), Macaca mulatta
UniProt: Q865E1
Assay: Displacement of [3H]N-alpha-methylhistamine from rhesus monkey histamine H3 receptor expressed in CHO cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 357.5, ALogP 3.18, HBA 4, HBD 1, PSA 44.81, QED 0.9
Compound (SMILES): CC(=O)N1CCCC1C(=O)Nc1ccc(N2CCC(N3CCCC3C)C2)cc1
InChIKey: DHUOTSJELWOUBC-UHFFFAOYSA-N
Target: Histamine receptor H3 (SINGLE PROTEIN), Macaca mulatta
UniProt: Q865E1
Assay: Displacement of [3H]N-alpha-methylhistamine from rhesus monkey histamine H3 receptor expressed in CHO cells
Measurement: Ki = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 384.52, ALogP 2.7, HBA 4, HBD 1, PSA 55.89, QED 0.87
Compound (SMILES): CC(=O)N1CCCC1C(=O)Nc1ccc(N2CCC(N3CCCC3C)C2)cc1C
InChIKey: QXHDJHWLJKVICN-UHFFFAOYSA-N
Target: Histamine receptor H3 (SINGLE PROTEIN), Macaca mulatta
UniProt: Q865E1
Assay: Displacement of [3H]N-alpha-methylhistamine from rhesus monkey histamine H3 receptor expressed in CHO cells
Measurement: Ki = 57.7 nM (pChEMBL 7.239999771118164)
Descriptors: MW 398.55, ALogP 3.01, HBA 4, HBD 1, PSA 55.89, QED 0.85
Compound (SMILES): CC(=O)N1CCCC1C(=O)Nc1ccc(N2CCC(N3CCCC3C)C2)c(C)c1
InChIKey: HLXWQWSECJUMCI-UHFFFAOYSA-N
Target: Histamine receptor H3 (SINGLE PROTEIN), Macaca mulatta
UniProt: Q865E1
Assay: Displacement of [3H]N-alpha-methylhistamine from rhesus monkey histamine H3 receptor expressed in CHO cells
Measurement: Ki = 44.9 nM (pChEMBL 7.349999904632568)
Descriptors: MW 398.55, ALogP 3.01, HBA 4, HBD 1, PSA 55.89, QED 0.85
Compound (SMILES): Cc1cc(N2CCC(N3CCCC3C)C2)ccc1NC(=O)C1CCCCC1
InChIKey: KARKKBOPJCCXQK-UHFFFAOYSA-N
Target: Histamine receptor H3 (SINGLE PROTEIN), Macaca mulatta
UniProt: Q865E1
Assay: Displacement of [3H]N-alpha-methylhistamine from rhesus monkey histamine H3 receptor expressed in CHO cells
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 369.55, ALogP 4.58, HBA 3, HBD 1, PSA 35.58, QED 0.84
Compound (SMILES): CC1CCCN1C1CCN(c2ccc(NC(=O)C3CC4CCC3C4)cc2)C1
InChIKey: KWGIXLKUUUKGLB-UHFFFAOYSA-N
Target: Histamine receptor H3 (SINGLE PROTEIN), Macaca mulatta
UniProt: Q865E1
Assay: Displacement of [3H]N-alpha-methylhistamine from rhesus monkey histamine H3 receptor expressed in CHO cells
Measurement: Ki = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 367.54, ALogP 4.12, HBA 3, HBD 1, PSA 35.58, QED 0.87
Compound (SMILES): COc1cccc(CCc2cccc(OC)[n+]2C)[n+]1C.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIKey: JPPCLTDDFRWLJD-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reversible inhibition of human recombinant AChE using acetylthiocholine iodide as substrate measured after 2 hrs by Ellmans method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 274.36, ALogP 1.14, HBA 2, HBD 0, PSA 26.22, QED 0.76
Compound (SMILES): COc1cccc(CCCCCc2cccc(OC)[n+]2C)[n+]1C.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIKey: QTAZWBRNRWOAHK-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reversible inhibition of human recombinant AChE using acetylthiocholine iodide as substrate measured after 2 hrs by Ellmans method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 316.45, ALogP 2.31, HBA 2, HBD 0, PSA 26.22, QED 0.55
Compound (SMILES): COc1cccc(CCCCCCc2cccc(OC)[n+]2C)[n+]1C.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIKey: RHYDVDVFZJIWDU-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reversible inhibition of human recombinant AChE using acetylthiocholine iodide as substrate measured after 2 hrs by Ellmans method
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 330.47, ALogP 2.7, HBA 2, HBD 0, PSA 26.22, QED 0.52
Compound (SMILES): COc1cccc(CCCCCCCc2cccc(OC)[n+]2C)[n+]1C.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIKey: QRYDRTQUSXTXJI-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reversible inhibition of human recombinant AChE using acetylthiocholine iodide as substrate measured after 2 hrs by Ellmans method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 344.5, ALogP 3.09, HBA 2, HBD 0, PSA 26.22, QED 0.49
Compound (SMILES): COc1cccc(CCCCCCCCc2cccc(OC)[n+]2C)[n+]1C.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIKey: QFBURNNTMZXPOD-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reversible inhibition of human recombinant AChE using acetylthiocholine iodide as substrate measured after 2 hrs by Ellmans method
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 358.53, ALogP 3.48, HBA 2, HBD 0, PSA 26.22, QED 0.45
Compound (SMILES): COc1cc2c(cc1OC)C[N+](C)(CCCCc1cccc(OC)[n+]1C)CC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIKey: WASMKRBLJDLFHW-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reversible inhibition of human recombinant AChE using acetylthiocholine iodide as substrate measured after 2 hrs by Ellmans method
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 386.54, ALogP 3.06, HBA 3, HBD 0, PSA 31.57, QED 0.4
Compound (SMILES): COc1cc2c(cc1OC)C[N+](C)(CCCCCc1cccc(OC)[n+]1C)CC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIKey: DNIAPZKFQRYDIQ-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reversible inhibition of human recombinant AChE using acetylthiocholine iodide as substrate measured after 2 hrs by Ellmans method
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 400.56, ALogP 3.45, HBA 3, HBD 0, PSA 31.57, QED 0.37
Compound (SMILES): COc1cc2c(cc1OC)C[N+](C)(CCCCCCc1cccc(OC)[n+]1C)CC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIKey: NMTWMKMOKNHOOG-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reversible inhibition of human recombinant AChE using acetylthiocholine iodide as substrate measured after 2 hrs by Ellmans method
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 414.59, ALogP 3.84, HBA 3, HBD 0, PSA 31.57, QED 0.34
Compound (SMILES): COc1cc2c(cc1OC)C[N+](C)(CCCCCCCc1cccc(OC)[n+]1C)CC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIKey: BSUMSWVFHNXTDM-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reversible inhibition of human recombinant AChE using acetylthiocholine iodide as substrate measured after 2 hrs by Ellmans method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 428.62, ALogP 4.23, HBA 3, HBD 0, PSA 31.57, QED 0.3
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CCCCCc1cccc(OC)[n+]1C)C2.O=S(=O)([O-])C(F)(F)F
InChIKey: VBUYOKNRZXECHE-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reversible inhibition of human recombinant AChE using acetylthiocholine iodide as substrate measured after 2 hrs by Ellmans method
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 384.5, ALogP 3.7, HBA 4, HBD 0, PSA 48.64, QED 0.49
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CCCCCCc1cccc(OC)[n+]1C)C2.O=S(=O)([O-])C(F)(F)F
InChIKey: UJVAAQLXSLBDKJ-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reversible inhibition of human recombinant AChE using acetylthiocholine iodide as substrate measured after 2 hrs by Ellmans method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 398.52, ALogP 4.09, HBA 4, HBD 0, PSA 48.64, QED 0.45
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CCCCCCCc1cccc(OC)[n+]1C)C2.O=S(=O)([O-])C(F)(F)F
InChIKey: WEAJDBKFZZKOML-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reversible inhibition of human recombinant AChE using acetylthiocholine iodide as substrate measured after 2 hrs by Ellmans method
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 412.55, ALogP 4.48, HBA 4, HBD 0, PSA 48.64, QED 0.4
Compound (SMILES): COc1ccc(C(F)(F)F)c[n+]1CCCCCO.O=S(=O)([O-])C(F)(F)F
InChIKey: JSAZPCMIHLNCTG-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reversible inhibition of human recombinant AChE using acetylthiocholine iodide as substrate measured at initial time point by Ellmans method
Measurement: IC50 = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 264.27, ALogP 2.16, HBA 2, HBD 1, PSA 33.34, QED 0.63
Compound (SMILES): COc1ccc(C(F)(F)F)c[n+]1CCC[n+]1cc(C(F)(F)F)ccc1OC.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIKey: UFMWOXVORSENPN-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reversible inhibition of human recombinant AChE using acetylthiocholine iodide as substrate measured after 2 hrs by Ellmans method
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 396.33, ALogP 3.41, HBA 2, HBD 0, PSA 26.22, QED 0.55
Compound (SMILES): COc1ccc(C(F)(F)F)c[n+]1CCCCC[n+]1cc(C(F)(F)F)ccc1OC.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIKey: MWYNVORGIJQEOF-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reversible inhibition of human recombinant AChE using acetylthiocholine iodide as substrate measured after 2 hrs by Ellmans method
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 424.38, ALogP 4.19, HBA 2, HBD 0, PSA 26.22, QED 0.36
Compound (SMILES): COc1ccc(C(F)(F)F)c[n+]1CCCOc1ccc2c(C)cc(=O)oc2c1.O=S(=O)([O-])C(F)(F)F
InChIKey: MJCLAGLRDDLAEC-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reversible inhibition of human recombinant AChE using acetylthiocholine iodide as substrate measured after 2 hrs by Ellmans method
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 394.37, ALogP 3.89, HBA 4, HBD 0, PSA 52.55, QED 0.36
Compound (SMILES): COc1ccc(C(F)(F)F)c[n+]1CCCCOc1ccc2c(C)cc(=O)oc2c1.O=S(=O)([O-])C(F)(F)F
InChIKey: FIRPLAXRQZWEEH-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reversible inhibition of human recombinant AChE using acetylthiocholine iodide as substrate measured after 2 hrs by Ellmans method
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 408.4, ALogP 4.28, HBA 4, HBD 0, PSA 52.55, QED 0.33
Compound (SMILES): COc1ccc(C(F)(F)F)c[n+]1CCCCCOc1ccc2c(C)cc(=O)oc2c1.O=S(=O)([O-])C(F)(F)F
InChIKey: KOFNHFQRLFTDHJ-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reversible inhibition of human recombinant AChE using acetylthiocholine iodide as substrate measured after 2 hrs by Ellmans method
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 422.42, ALogP 4.67, HBA 4, HBD 0, PSA 52.55, QED 0.3
Compound (SMILES): COc1c(F)c[n+](CCCOc2ccc3c(C)cc(=O)oc3c2)cc1F.O=S(=O)([O-])C(F)(F)F
InChIKey: RMKGVUWQYULRKN-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reversible inhibition of human recombinant AChE using acetylthiocholine iodide as substrate measured after 2 hrs by Ellmans method
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 362.35, ALogP 3.14, HBA 4, HBD 0, PSA 52.55, QED 0.38
Compound (SMILES): COc1c(F)c[n+](CCCCOc2ccc3c(C)cc(=O)oc3c2)cc1F.O=S(=O)([O-])C(F)(F)F
InChIKey: XRUAEVWJKITXIG-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reversible inhibition of human recombinant AChE using acetylthiocholine iodide as substrate measured after 2 hrs by Ellmans method
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 376.38, ALogP 3.53, HBA 4, HBD 0, PSA 52.55, QED 0.36
Compound (SMILES): COc1c(F)c[n+](CCCCCOc2ccc3c(C)cc(=O)oc3c2)cc1F.O=S(=O)([O-])C(F)(F)F
InChIKey: ZMKVQRBBDBSXEZ-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reversible inhibition of human recombinant AChE using acetylthiocholine iodide as substrate measured after 2 hrs by Ellmans method
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 390.41, ALogP 3.93, HBA 4, HBD 0, PSA 52.55, QED 0.33
Compound (SMILES): COc1cccc[n+]1C.F[B-](F)(F)F
InChIKey: KOHSSLUAOTXHJA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reversible inhibition of human recombinant AChE using acetylthiocholine iodide as substrate measured after 2 hrs by Ellmans method
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 124.16, ALogP 0.52, HBA 1, HBD 0, PSA 13.11, QED 0.5
Compound (SMILES): COc1c(F)ccc[n+]1C.F[B-](F)(F)F
InChIKey: DYNNAWSJUCTGKF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reversible inhibition of human recombinant AChE using acetylthiocholine iodide as substrate measured at initial time point by Ellmans method
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 142.15, ALogP 0.66, HBA 1, HBD 0, PSA 13.11, QED 0.52
Compound (SMILES): COc1ccc(F)c[n+]1C.F[B-](F)(F)F
InChIKey: XHTGCKJCACSSBM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reversible inhibition of human recombinant AChE using acetylthiocholine iodide as substrate measured after 2 hrs by Ellmans method
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 142.15, ALogP 0.66, HBA 1, HBD 0, PSA 13.11, QED 0.52
Compound (SMILES): COc1ccc(C(F)(F)F)c[n+]1C.F[B-](F)(F)F
InChIKey: GOPOJUNHRUEADH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reversible inhibition of human recombinant AChE using acetylthiocholine iodide as substrate measured after 2 hrs by Ellmans method
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 192.16, ALogP 1.54, HBA 1, HBD 0, PSA 13.11, QED 0.61
Compound (SMILES): COc1cccc(C(F)(F)F)[n+]1C.F[B-](F)(F)F
InChIKey: NVKJIDUGEIZEPW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reversible inhibition of human recombinant AChE using acetylthiocholine iodide as substrate measured after 2 hrs by Ellmans method
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 192.16, ALogP 1.54, HBA 1, HBD 0, PSA 13.11, QED 0.61
Compound (SMILES): COc1ccc([N+](=O)[O-])c[n+]1C.F[B-](F)(F)F
InChIKey: MVZRDWBAHPJFAX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reversible inhibition of human recombinant AChE using acetylthiocholine iodide as substrate measured after 2 hrs by Ellmans method
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 169.16, ALogP 0.43, HBA 3, HBD 0, PSA 56.25, QED 0.37
Compound (SMILES): COc1cc(C#N)cc[n+]1C.F[B-](F)(F)F
InChIKey: NJWRPFBBVUCRJN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reversible inhibition of human recombinant AChE using acetylthiocholine iodide as substrate measured after 2 hrs by Ellmans method
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 149.17, ALogP 0.39, HBA 2, HBD 0, PSA 36.9, QED 0.54
Compound (SMILES): COc1ccc(C#N)c[n+]1C.F[B-](F)(F)F
InChIKey: IXIUOPRQOBPZBE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reversible inhibition of human recombinant AChE using acetylthiocholine iodide as substrate measured after 2 hrs by Ellmans method
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 149.17, ALogP 0.39, HBA 2, HBD 0, PSA 36.9, QED 0.54
Compound (SMILES): COc1cccc(C#N)[n+]1C.F[B-](F)(F)F
InChIKey: RCILLJWHFVCMFJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reversible inhibition of human recombinant AChE using acetylthiocholine iodide as substrate measured after 2 hrs by Ellmans method
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 149.17, ALogP 0.39, HBA 2, HBD 0, PSA 36.9, QED 0.54
Compound (SMILES): COc1c(F)c[n+](C)cc1F.O=S(=O)([O-])C(F)(F)F
InChIKey: JFDUQVSBGRJINQ-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reversible inhibition of human recombinant AChE using acetylthiocholine iodide as substrate measured after 2 hrs by Ellmans method
Measurement: IC50 = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 160.14, ALogP 0.8, HBA 1, HBD 0, PSA 13.11, QED 0.55
Compound (SMILES): COc1c(F)c[n+](CCC[n+]2cc(F)c(OC)c(F)c2)cc1F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIKey: DZYGXSJGGFTJRZ-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reversible inhibition of human recombinant AChE using acetylthiocholine iodide as substrate measured after 2 hrs by Ellmans method
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 332.3, ALogP 1.93, HBA 2, HBD 0, PSA 26.22, QED 0.6
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: UULYLRNRQOWCOR-ZHTHUIBPSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of SARS coronavirus 3C-like protease by FRET assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 600.72, ALogP 3.42, HBA 6, HBD 4, PSA 142.7, QED 0.21
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)NC(C)C
InChIKey: GCYUVLWAEVVUEN-MCEBTLFFSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of SARS coronavirus 3C-like protease by FRET assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 685.82, ALogP 3.31, HBA 7, HBD 5, PSA 171.8, QED 0.14
Compound (SMILES): CN(C)C(=O)OCC[N+](C)(C)C
InChIKey: SYTFEYDNYKQRMV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Binding affinity to alpha4beta2 nAChR (unknown origin)
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 175.25, ALogP 0.39, HBA 2, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): CN(C)CCOC(=O)N(C)C
InChIKey: CKFCYMDUKBIIHV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Binding affinity to alpha4beta2 nAChR (unknown origin)
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 160.22, ALogP 0.25, HBA 3, HBD 0, PSA 32.78, QED 0.59
Compound (SMILES): CN(C)C[C@H]1CN(C)C(=O)O1
InChIKey: SXGAHCLWFLASQB-LURJTMIESA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human muscarinic M5 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 158.2, ALogP 0, HBA 3, HBD 0, PSA 32.78, QED 0.57
Compound (SMILES): CN(C)C[C@@H]1CN(C)C(=O)O1
InChIKey: SXGAHCLWFLASQB-ZCFIWIBFSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human muscarinic M5 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 158.2, ALogP 0, HBA 3, HBD 0, PSA 32.78, QED 0.57
Compound (SMILES): CN1C[C@@H](C[N+](C)(C)C)OC1=O
InChIKey: HPBPYAVNZRYWLD-ZETCQYMHSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human muscarinic M5 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 173.24, ALogP 0.14, HBA 2, HBD 0, PSA 29.54, QED 0.56
Compound (SMILES): CN1C[C@H](C[N+](C)(C)C)OC1=O
InChIKey: HPBPYAVNZRYWLD-SSDOTTSWSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human muscarinic M5 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 173.24, ALogP 0.14, HBA 2, HBD 0, PSA 29.54, QED 0.56
Compound (SMILES): CN(C)C[C@@H]1CNC(=O)O1
InChIKey: LIUNIAJFCDDQCI-YFKPBYRVSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human muscarinic M5 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 144.17, ALogP -0.34, HBA 3, HBD 1, PSA 41.57, QED 0.58
Compound (SMILES): CN(C)C[C@H]1CNC(=O)O1
InChIKey: LIUNIAJFCDDQCI-RXMQYKEDSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human muscarinic M5 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 144.17, ALogP -0.34, HBA 3, HBD 1, PSA 41.57, QED 0.58
Compound (SMILES): C[N+](C)(C)C[C@@H]1CNC(=O)O1
InChIKey: OKUHBVWVMMKCTK-LURJTMIESA-O
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human muscarinic M5 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 159.21, ALogP -0.2, HBA 2, HBD 1, PSA 38.33, QED 0.57
Compound (SMILES): C[N+](C)(C)C[C@H]1CNC(=O)O1
InChIKey: OKUHBVWVMMKCTK-ZCFIWIBFSA-O
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human muscarinic M5 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 159.21, ALogP -0.2, HBA 2, HBD 1, PSA 38.33, QED 0.57
Compound (SMILES): CN1CCC[C@H]1COC(N)=O
InChIKey: JWNZFAVZLHKVEZ-LURJTMIESA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human muscarinic M5 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 158.2, ALogP 0.18, HBA 3, HBD 1, PSA 55.56, QED 0.62
Compound (SMILES): C[N+]1(C)CCC[C@H]1COC(N)=O
InChIKey: KOSPIGBSYQUASP-ZETCQYMHSA-O
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human muscarinic M5 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 173.24, ALogP 0.32, HBA 2, HBD 1, PSA 52.32, QED 0.61
Compound (SMILES): CN1CCC[C@H]1[C@@H]1COC(=O)N1
InChIKey: UCARHSNNRIEHFG-BQBZGAKWSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human muscarinic M5 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 170.21, ALogP 0.19, HBA 3, HBD 1, PSA 41.57, QED 0.61
Compound (SMILES): CN1CCC[C@H]1[C@H]1COC(=O)N1
InChIKey: UCARHSNNRIEHFG-RQJHMYQMSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human muscarinic M5 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 170.21, ALogP 0.19, HBA 3, HBD 1, PSA 41.57, QED 0.61
Compound (SMILES): CCCC(NC(=O)C1N(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c2cnccn2)C2CCCCC2)C(C)(C)C)CC12CCCCC2)C(=O)C(=O)NC1CC1
InChIKey: BHCRGMRNLAEFPS-PBAYGLGTSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 693.89, ALogP 2.98, HBA 8, HBD 4, PSA 179.56, QED 0.23
Compound (SMILES): CN(C)CCCNc1nc2ccc(N)cc2o1
InChIKey: VNPDYZHXLWDDCC-UHFFFAOYSA-N
Target: Non-structural protein 4b (SINGLE PROTEIN), Hepacivirus hominis
UniProt: F5B4I0
Assay: Binding affinity to Hepatitis C virus genotype 1 NS4B assessed as inhibition constant
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 234.3, ALogP 1.77, HBA 5, HBD 2, PSA 67.32, QED 0.61
Compound (SMILES): Cc1nc2cc(C(=O)O)c([N+](=O)[O-])cc2[nH]1
InChIKey: WSXNRGHTKAMJFC-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of estrogen receptor alpha-mediated human MCF7 cell growth inhibition
Measurement: IC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 221.17, ALogP 1.48, HBA 4, HBD 2, PSA 109.12, QED 0.59
Compound (SMILES): Cc1nc2cc(-c3nnc(SS(C)(=O)=O)o3)ccc2[nH]1
InChIKey: OKWZYLGARUQQBE-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of estrogen receptor alpha-mediated human MCF7 cell growth inhibition
Measurement: IC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 310.36, ALogP 1.97, HBA 7, HBD 1, PSA 101.74, QED 0.74
Compound (SMILES): Cc1nc2cc(-c3nnc(SCC#N)o3)ccc2[nH]1
InChIKey: VJVKIZXEJXZRPC-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of estrogen receptor alpha-mediated human MCF7 cell growth inhibition
Measurement: IC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 271.31, ALogP 2.54, HBA 6, HBD 1, PSA 91.39, QED 0.74
Compound (SMILES): Cc1nc2cc(-c3n[nH]c(=S)o3)c([N+](=O)[O-])cc2[nH]1
InChIKey: MZDLUDXGBNHETG-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of estrogen receptor alpha-mediated human MCF7 cell growth inhibition
Measurement: IC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 277.27, ALogP 2.49, HBA 6, HBD 2, PSA 113.64, QED 0.42
Compound (SMILES): CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)/C(=C/c4ccccn4)CC[C@@H]32)C1
InChIKey: QTBNQDDWDWZKQP-XTXNNWENSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of estrogen receptor alpha-mediated human MCF7 cell growth inhibition
Measurement: IC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 405.58, ALogP 6.36, HBA 3, HBD 0, PSA 39.19, QED 0.42
Compound (SMILES): C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)/C(=C/c3ccccn3)CC[C@@H]12
InChIKey: IQBFIGPMCIVHIE-YLNQTPLRSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of estrogen receptor alpha-mediated human MCF7 cell growth inhibition
Measurement: IC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 363.55, ALogP 5.79, HBA 2, HBD 1, PSA 33.12, QED 0.64
Compound (SMILES): C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)/C(=C/c3ccccn3)CC[C@@H]12
InChIKey: RGNJSZWUMOCIKE-RHCHAJQRSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of estrogen receptor alpha-mediated human MCF7 cell growth inhibition
Measurement: IC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 361.53, ALogP 6, HBA 2, HBD 0, PSA 29.96, QED 0.61
Compound (SMILES): C[C@]12CCC(=O)C=C1C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)/C(=C/c3ccccn3)CC[C@@H]12
InChIKey: VXJKQEYAKYSSTN-ARWOOWJCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of estrogen receptor alpha-mediated human MCF7 cell growth inhibition
Measurement: IC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 375.51, ALogP 5.18, HBA 3, HBD 0, PSA 47.03, QED 0.68
Compound (SMILES): CC(=O)O[C@H]1CC[C@@]2(C)C(=C([N+](=O)[O-])C[C@@H]3[C@@H]2CC[C@]2(C)/C(=C/c4ccccn4)CC[C@@H]32)C1
InChIKey: ZVVIKSGWXRWHGK-XJVRWBNYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of estrogen receptor alpha-mediated human MCF7 cell growth inhibition
Measurement: IC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 450.58, ALogP 5.96, HBA 5, HBD 0, PSA 82.33, QED 0.32
Compound (SMILES): CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)/C(=C/c4ccccn4)[C@@H](O)C[C@@H]32)C1
InChIKey: RPJLSNUZQHDFFP-XOBQLVLNSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of estrogen receptor alpha-mediated human MCF7 cell growth inhibition
Measurement: IC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 421.58, ALogP 5.33, HBA 4, HBD 1, PSA 59.42, QED 0.52
Compound (SMILES): COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(C)=O)CC[C@@H]12
InChIKey: FMNPCVNWRFPDCA-MJCUULBUSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of estrogen receptor alpha-mediated human MCF7 cell growth inhibition
Measurement: IC50 = 64908.26 nM (pChEMBL 4.190000057220459)
Descriptors: MW 328.45, ALogP 4.48, HBA 3, HBD 0, PSA 35.53, QED 0.75