lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)c1cc2c(C(=O)C(=O)N(C)C)cn(C)c2cc1Cl
InChIKey: ZMELOYOKMZBMRB-DLBZAZTESA-N
Target: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 513.01, ALogP 3.98, HBA 5, HBD 0, PSA 65.86, QED 0.38
Compound (SMILES): C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)c1cc2c(C(=O)C(=O)N(C)C)cn(C)c2cc1Cl
InChIKey: ZMELOYOKMZBMRB-DLBZAZTESA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of N,N'-(2,2'-(3,3'-disulfanediylbis(2,5-dioxopyrrolidine-3,1-diyl))bis(ethane-2,1-diyl))bis(2-(3-(3-tert-butyl-5-(3-naphthalen-1-ylureido)-1H-pyrazol-1-yl)phenylamino)acetamide) from inactive form of p38alpha expressed in Escherichia coli BL21(DE3) cells by enzyme fragment complementation assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 513.01, ALogP 3.98, HBA 5, HBD 0, PSA 65.86, QED 0.38
Compound (SMILES): C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)c1cc2c(C(=O)C(=O)N(C)C)cn(C)c2cc1Cl
InChIKey: ZMELOYOKMZBMRB-DLBZAZTESA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha active form expressed in Escherichia coli BL21(DE3) cells by HTRF assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 513.01, ALogP 3.98, HBA 5, HBD 0, PSA 65.86, QED 0.38
Compound (SMILES): C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)c1cc2c(C(=O)C(=O)N(C)C)cn(C)c2cc1Cl
InChIKey: ZMELOYOKMZBMRB-DLBZAZTESA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Binding affinity to p38alpha
Measurement: Kd = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 513.01, ALogP 3.98, HBA 5, HBD 0, PSA 65.86, QED 0.38
Compound (SMILES): C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)c1cc2c(C(=O)C(=O)N(C)C)cn(C)c2cc1Cl
InChIKey: ZMELOYOKMZBMRB-DLBZAZTESA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Binding affinity to p38beta
Measurement: Kd = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 513.01, ALogP 3.98, HBA 5, HBD 0, PSA 65.86, QED 0.38
Compound (SMILES): C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)c1cc2c(C(=O)C(=O)N(C)C)cn(C)c2cc1Cl
InChIKey: ZMELOYOKMZBMRB-DLBZAZTESA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha assessed as reduction in [gamma32P]ATP incorporation in to peptide substrate after 40 mins by scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 513.01, ALogP 3.98, HBA 5, HBD 0, PSA 65.86, QED 0.38
Compound (SMILES): Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NO)cc1
InChIKey: FPOHNWQLNRZRFC-ZHACJKMWSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of full length C-terminal His-tagged human recombinant HDAC3/NCOR2 (395 to 489 residues) expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC as substrate assessed as release of AMC preincubated for 15 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 = 2.27 nM (pChEMBL 8.640000343322754)
Descriptors: MW 349.43, ALogP 3.33, HBA 3, HBD 4, PSA 77.15, QED 0.23
Compound (SMILES): Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NO)cc1
InChIKey: FPOHNWQLNRZRFC-ZHACJKMWSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110delta/untagged recombinant full length human p85alpha expressed in baculovirus infected insect Sf9 cells incubated for 2 hrs by kinase-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.43, ALogP 3.33, HBA 3, HBD 4, PSA 77.15, QED 0.23
Compound (SMILES): Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NO)cc1
InChIKey: FPOHNWQLNRZRFC-ZHACJKMWSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human C-terminal GST/His-tagged HDAC3 (1 to 428 residues) co-expressed with human N-terminal GST-tagged NCOR2 (395 to 489 residues) in baculovirus infected Sf9 cells using Boc-Lys(acetyl)-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 1.926 nM (pChEMBL 8.710000038146973)
Descriptors: MW 349.43, ALogP 3.33, HBA 3, HBD 4, PSA 77.15, QED 0.23
Compound (SMILES): Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NO)cc1
InChIKey: FPOHNWQLNRZRFC-ZHACJKMWSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human C-terminal GST/His-tagged HDAC3 (1 to 428 residues) co-expressed with human N-terminal GST-tagged NCOR2 (395 to 489 residues) in baculovirus infected Sf9 cells using Boc-Lys(acetyl)-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 1.673 nM (pChEMBL 8.779999732971191)
Descriptors: MW 349.43, ALogP 3.33, HBA 3, HBD 4, PSA 77.15, QED 0.23
Compound (SMILES): Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NO)cc1
InChIKey: FPOHNWQLNRZRFC-ZHACJKMWSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human C-terminal GST/His-tagged HDAC3 (1 to 428 residues) co-expressed with human N-terminal GST-tagged NCOR2 (395 to 489 residues) in baculovirus infected Sf9 cells using Boc-Lys(acetyl)-AMC as substrate preincubated for 60 mins followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 2.059 nM (pChEMBL 8.6899995803833)
Descriptors: MW 349.43, ALogP 3.33, HBA 3, HBD 4, PSA 77.15, QED 0.23
Compound (SMILES): Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NO)cc1
InChIKey: FPOHNWQLNRZRFC-ZHACJKMWSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human C-terminal GST/His-tagged HDAC3 (1 to 428 residues) co-expressed with human N-terminal GST-tagged NCOR2 (395 to 489 residues) in baculovirus infected Sf9 cells using Boc-Lys(acetyl)-AMC as substrate preincubated for 90 mins followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 2.097 nM (pChEMBL 8.680000305175781)
Descriptors: MW 349.43, ALogP 3.33, HBA 3, HBD 4, PSA 77.15, QED 0.23
Compound (SMILES): Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NO)cc1
InChIKey: FPOHNWQLNRZRFC-ZHACJKMWSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human C-terminal GST/His-tagged HDAC3 (1 to 428 residues) co-expressed with human N-terminal GST-tagged NCOR2 (395 to 489 residues) in baculovirus infected Sf9 cells using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based micro plate reader analysis
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 349.43, ALogP 3.33, HBA 3, HBD 4, PSA 77.15, QED 0.23
Compound (SMILES): Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NO)cc1
InChIKey: FPOHNWQLNRZRFC-ZHACJKMWSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant Human HDAC3/NCOR2 using RHKKAc as fluorogenic substrate incubated for 90 mins by fluorescence based analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 349.43, ALogP 3.33, HBA 3, HBD 4, PSA 77.15, QED 0.23
Compound (SMILES): CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: OVRNDRQMDRJTHS-RTRLPJTCSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 221.21, ALogP -3.08, HBA 6, HBD 5, PSA 119.25, QED 0.34
Compound (SMILES): COc1ccc(NC(=O)c2cc(Sc3nccn3C)c(F)cc2N)cc1
InChIKey: FMQITWDRHSUYEG-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase a assessed as glucose-1-phosphate release
Measurement: IC50 = 23900 nM (pChEMBL 4.619999885559082)
Descriptors: MW 372.43, ALogP 3.55, HBA 6, HBD 2, PSA 82.17, QED 0.67
Compound (SMILES): COc1cccc(NC(=O)c2cc(Sc3nccn3C)c(F)cc2N)c1
InChIKey: ZGJRZDNEIXHOTP-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase a assessed as glucose-1-phosphate release
Measurement: IC50 = 20200 nM (pChEMBL 4.699999809265137)
Descriptors: MW 372.43, ALogP 3.55, HBA 6, HBD 2, PSA 82.17, QED 0.67
Compound (SMILES): Cn1ccnc1Sc1cc(C(=O)Nc2cccc(C#N)c2)c(N)cc1F
InChIKey: KEHSDBPFYMTOPL-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase a assessed as glucose-1-phosphate release
Measurement: IC50 = 9870 nM (pChEMBL 5.010000228881836)
Descriptors: MW 367.41, ALogP 3.42, HBA 6, HBD 2, PSA 96.73, QED 0.69
Compound (SMILES): Cn1ccnc1Sc1cc(C(=O)Nc2cccc(F)c2)c(N)cc1F
InChIKey: QOJQPZDLWHNZMU-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase a assessed as glucose-1-phosphate release
Measurement: IC50 = 30900 nM (pChEMBL 4.510000228881836)
Descriptors: MW 360.39, ALogP 3.68, HBA 5, HBD 2, PSA 72.94, QED 0.7
Compound (SMILES): Cn1ccnc1Sc1cc(C(=O)Nc2cccc(C(F)(F)F)c2)c(N)cc1F
InChIKey: CZZSDGPOOCLEEH-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase a assessed as glucose-1-phosphate release
Measurement: IC50 = 8950 nM (pChEMBL 5.050000190734863)
Descriptors: MW 410.4, ALogP 4.56, HBA 5, HBD 2, PSA 72.94, QED 0.49
Compound (SMILES): Cn1ccnc1Sc1cc(C(=O)Nc2cccc(N)c2)c(N)cc1F
InChIKey: XZUOXUGTBFDKKR-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase a assessed as glucose-1-phosphate release
Measurement: IC50 = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 357.41, ALogP 3.13, HBA 6, HBD 3, PSA 98.96, QED 0.62
Compound (SMILES): O=C(Nc1ccccn1)c1ccc(C(=O)Nc2ccccn2)cc1
InChIKey: MGPUCIDTPHNZJM-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 318.34, ALogP 2.98, HBA 4, HBD 2, PSA 83.98, QED 0.77
Compound (SMILES): Cc1csc(NC(=O)c2ccc(C(=O)Nc3nc(C)cs3)cc2)n1
InChIKey: SHXZAHPYXSXERG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 358.45, ALogP 3.72, HBA 6, HBD 2, PSA 83.98, QED 0.74
Compound (SMILES): O=C(CN1CCN(c2ccccc2)CC1)Nc1nccs1
InChIKey: DBZWXIACRHCIQH-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Binding affinity to rabbit muscular GPa by NMR binding assay
Measurement: IC50 = 96900 nM (pChEMBL 4.010000228881836)
Descriptors: MW 302.4, ALogP 1.9, HBA 5, HBD 1, PSA 48.47, QED 0.94
Compound (SMILES): O=C(CN1CCN(c2ccccc2F)CC1)Nc1cccc(C(F)(F)F)c1
InChIKey: BCIUYVKYSDASDK-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase a assessed as glucose-1-phosphate release
Measurement: IC50 = 78500 nM (pChEMBL 4.110000133514404)
Descriptors: MW 381.37, ALogP 3.61, HBA 3, HBD 1, PSA 35.58, QED 0.82
Compound (SMILES): O=C(CCCN1CCN2CC3C(CC2C1)c1ccccc1N3CCCC(=O)c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: TXPXVUNBDQGBPQ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH-23390 from dopamine D1 receptor in rat brain
Measurement: Ki = 0.6427 nM (pChEMBL 9.1899995803833)
Descriptors: MW 557.69, ALogP 5.95, HBA 5, HBD 0, PSA 43.86, QED 0.29
Compound (SMILES): O=C(CCCN1CCN2CC3Nc4ccccc4C3CC2C1)c1ccc(F)cc1
InChIKey: IDALQZYWDCMROB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat brain
Measurement: Ki = 93.76 nM (pChEMBL 7.03000020980835)
Descriptors: MW 393.51, ALogP 3.76, HBA 4, HBD 1, PSA 35.58, QED 0.79
Compound (SMILES): O=C(CCCN1c2ccccc2C2CC3CNCCN3CC21)c1ccc(F)cc1
InChIKey: IIYOGQVRYCSVTF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat brain
Measurement: Ki < 100000 nM (pChEMBL 4)
Descriptors: MW 393.51, ALogP 3.44, HBA 4, HBD 1, PSA 35.58, QED 0.79
Compound (SMILES): O=C(c1ccccc1)N1CCN(c2ccccc2)CC1
InChIKey: PIGJYCFPOKYNLL-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 38860 nM (pChEMBL 4.409999847412109)
Descriptors: MW 266.34, ALogP 2.65, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): Cc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1
InChIKey: MPTWQLUMMRYFPO-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 16640 nM (pChEMBL 4.78000020980835)
Descriptors: MW 280.37, ALogP 2.96, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): Cc1ccc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1
InChIKey: VVBCTALBQBMVOF-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 6260 nM (pChEMBL 5.199999809265137)
Descriptors: MW 348.37, ALogP 3.98, HBA 2, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): Cc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1
InChIKey: VNCJQOGUEXSZJB-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 3070 nM (pChEMBL 5.510000228881836)
Descriptors: MW 314.82, ALogP 3.61, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): Cc1cccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c1
InChIKey: FGNZDKOOBGRJBR-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 9430 nM (pChEMBL 5.03000020980835)
Descriptors: MW 314.82, ALogP 3.61, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): Cc1cccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c1
InChIKey: HOQQANQXRSWELA-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 15470 nM (pChEMBL 4.809999942779541)
Descriptors: MW 325.37, ALogP 2.87, HBA 4, HBD 0, PSA 66.69, QED 0.64
Compound (SMILES): Cc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1C
InChIKey: QNFXKJAKLTZBHJ-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 328.84, ALogP 3.92, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): Cc1ccc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1C
InChIKey: UHNSQVFXQDOVCY-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 362.39, ALogP 4.28, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): CC(C)c1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1
InChIKey: KDRDRJRTVGJLPF-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.87, ALogP 4.43, HBA 2, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): CC(C)(C)c1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1
InChIKey: XMYJRTLQEAYIIE-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 356.9, ALogP 4.6, HBA 2, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): CC(C)(C)c1ccc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1
InChIKey: OGJHYTCWTNBFGC-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 390.45, ALogP 4.97, HBA 2, HBD 0, PSA 23.55, QED 0.72
Compound (SMILES): Cc1ccc(N2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)cc1Cl
InChIKey: YPURTTQBDWHWHR-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.92, ALogP 4.91, HBA 2, HBD 0, PSA 23.55, QED 0.75
Compound (SMILES): O=C(c1ccccc1F)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: DTDKTUPYLRGSMG-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 13870 nM (pChEMBL 4.860000133514404)
Descriptors: MW 318.78, ALogP 3.44, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: OUJSCDFNNWGTAX-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 9740 nM (pChEMBL 5.010000228881836)
Descriptors: MW 318.78, ALogP 3.44, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): O=C(c1cccc(Cl)c1)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: VLJJABHBGDXSRX-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 6730 nM (pChEMBL 5.170000076293945)
Descriptors: MW 335.23, ALogP 3.96, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: XFPUYJPQKQNLPJ-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 6050 nM (pChEMBL 5.21999979019165)
Descriptors: MW 369.68, ALogP 4.61, HBA 2, HBD 0, PSA 23.55, QED 0.77
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)N1CCN(c2ccccc2)CC1
InChIKey: SUDWSSFSLCVDAD-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 17620 nM (pChEMBL 4.75)
Descriptors: MW 335.23, ALogP 3.96, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): O=C(c1ccccc1)N1CCN(Cc2ccccc2)CC1
InChIKey: VFSAEAGKVBCUNE-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 31500 nM (pChEMBL 4.5)
Descriptors: MW 280.37, ALogP 2.64, HBA 2, HBD 0, PSA 23.55, QED 0.86
Compound (SMILES): O=C(c1cccc(Cl)c1)N1CCC(Cc2ccccc2)CC1
InChIKey: GHPWLZRRFXHNMA-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 7740 nM (pChEMBL 5.110000133514404)
Descriptors: MW 313.83, ALogP 4.43, HBA 1, HBD 0, PSA 20.31, QED 0.82
Compound (SMILES): O=C(c1ccccc1F)N1CCC(Cc2ccccc2)CC1
InChIKey: LEVTWCPGXIVKEH-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 14110 nM (pChEMBL 4.849999904632568)
Descriptors: MW 297.37, ALogP 3.92, HBA 1, HBD 0, PSA 20.31, QED 0.84
Compound (SMILES): Cc1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)cc1
InChIKey: DVOLWKZEIDCCES-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 5160 nM (pChEMBL 5.289999961853027)
Descriptors: MW 293.41, ALogP 4.09, HBA 1, HBD 0, PSA 20.31, QED 0.83
Compound (SMILES): Cc1cccc(C(=O)N2CCC(Cc3ccccc3)CC2)c1
InChIKey: POFAJEKTXKRKHK-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 7390 nM (pChEMBL 5.130000114440918)
Descriptors: MW 293.41, ALogP 4.09, HBA 1, HBD 0, PSA 20.31, QED 0.83
Compound (SMILES): Cc1ccc(C(=O)N2CCN(C3c4ccccc4-c4ccccc43)CC2)cc1
InChIKey: YJWADOTYZKBFIE-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 368.48, ALogP 4.52, HBA 2, HBD 0, PSA 23.55, QED 0.66
Compound (SMILES): O=C(c1ccccc1)N1CCN(C2c3ccccc3-c3ccccc32)CC1
InChIKey: VLBOIQVSYAIHBX-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis recombinant InhA assessed as NADH oxidation to NAD+ using 2-trans-dodecenoyl-CoA substrate by UV/visible spectrophotometry
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 354.45, ALogP 4.21, HBA 2, HBD 0, PSA 23.55, QED 0.69
Compound (SMILES): O=C(c1ccc2[nH]ccc2c1)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: XUYPSVBSHOCHTG-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 431.49, ALogP 4.99, HBA 2, HBD 1, PSA 39.34, QED 0.49
Compound (SMILES): Cc1ccc(C(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIKey: IHOKYPNHLGXQFJ-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 406.48, ALogP 4.82, HBA 2, HBD 0, PSA 23.55, QED 0.62
Compound (SMILES): O=C(c1ccccc1)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: PBNJCINTNHFLBJ-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 392.45, ALogP 4.51, HBA 2, HBD 0, PSA 23.55, QED 0.65
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CCc2ccccc2)n(C)c1=O
InChIKey: PPHQNKPUIYRVIK-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM-241385 from human adenosine A2B receptor expressed in CHO cells
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 339.4, ALogP 0.89, HBA 7, HBD 0, PSA 65.06, QED 0.71
Compound (SMILES): COc1ccc(CCN2CCCn3c2nc2c3c(=O)n(C)c(=O)n2C)cc1
InChIKey: HIPNBMYIYWLTBM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane
Measurement: Ki = 3850 nM (pChEMBL 5.420000076293945)
Descriptors: MW 369.43, ALogP 0.9, HBA 8, HBD 0, PSA 74.29, QED 0.68
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CCc2ccc(O)cc2)n(C)c1=O
InChIKey: DDBFFDSEFYGLOU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine receptor A2a expressed in CHO cell membranes assessed as inhibition of NECA-induced cAMP accumulation measured as NECA EC50 at 7 uM incubated for 15 mins in presence of [3H]cAMP by liquid scintillation counting (Rvb = 77 nM)
Measurement: EC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 355.4, ALogP 0.59, HBA 8, HBD 1, PSA 85.29, QED 0.74
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CCc2ccc(Cl)cc2)n(C)c1=O
InChIKey: GUWZKQIAKKOUNB-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Agonist activity at Prolink1-tagged human GPR18 receptor expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase based topcount luminescence analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.84, ALogP 1.54, HBA 7, HBD 0, PSA 65.06, QED 0.7
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CC(O)c2ccccc2)n(C)c1=O
InChIKey: BJPIKEGTFZZSRX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 355.4, ALogP 0.38, HBA 8, HBD 1, PSA 85.29, QED 0.73
Compound (SMILES): CC(C(O)c1ccccc1)N1CCCn2c1nc1c2c(=O)n(C)c(=O)n1C
InChIKey: AHQHLUGQZGJZOR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 369.43, ALogP 0.77, HBA 8, HBD 1, PSA 85.29, QED 0.74
Compound (SMILES): CC(=O)OC(c1ccccc1)C(C)N1CCCn2c1nc1c2c(=O)n(C)c(=O)n1C
InChIKey: IUKJNANPCOOWII-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 411.46, ALogP 1.34, HBA 9, HBD 0, PSA 91.36, QED 0.6
Compound (SMILES): CC(=O)OC(CN1CCCn2c1nc1c2c(=O)n(C)c(=O)n1C)c1ccccc1
InChIKey: BMAWFPBIBGTJAI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 397.44, ALogP 0.95, HBA 9, HBD 0, PSA 91.36, QED 0.61
Compound (SMILES): COc1ccc(CCN2CCCn3c2nc2c3c(=O)n(C)c(=O)n2C)cc1OC
InChIKey: NVPCMICHUTXKJC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane
Measurement: Ki >= 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 399.45, ALogP 0.9, HBA 9, HBD 0, PSA 83.52, QED 0.63
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CCc2ccccn2)n(C)c1=O
InChIKey: UXZFQZHWBQFCKH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 340.39, ALogP 0.28, HBA 8, HBD 0, PSA 77.95, QED 0.68
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CCc2c[nH]c3ccccc23)n(C)c1=O
InChIKey: PUJKERUFRDZALE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]MSX2 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 4560 nM (pChEMBL 5.340000152587891)
Descriptors: MW 378.44, ALogP 1.37, HBA 7, HBD 1, PSA 80.85, QED 0.58
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CCCc2ccccc2)n(C)c1=O
InChIKey: NNAWLGFLUXPOLC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane
Measurement: Ki = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 353.43, ALogP 1.28, HBA 7, HBD 0, PSA 65.06, QED 0.71
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CCCN3CCc2ccccc2)n(CCC)c1=O
InChIKey: HXBXPNDMSXEMNX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 395.51, ALogP 2.63, HBA 7, HBD 0, PSA 65.06, QED 0.62
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OC)c(OC)c2)n(CCC)c1=O
InChIKey: XNZMSMFNSWONLB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 455.56, ALogP 2.65, HBA 9, HBD 0, PSA 83.52, QED 0.49
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CCCN3CCc2c[nH]c3ccccc23)n(CCC)c1=O
InChIKey: IYJWEWDJSIZCDN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane
Measurement: Ki = 1790 nM (pChEMBL 5.75)
Descriptors: MW 434.54, ALogP 3.11, HBA 7, HBD 1, PSA 80.85, QED 0.48
Compound (SMILES): Cc1cc(OCC#CCN(C)C)no1.O=C(O)/C=C/C(=O)O
InChIKey: AJENPBREDFYWBC-WLHGVMLRSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Binding affinity to muscarinic M3 receptor in guinea-pig ileum
Measurement: Kd = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 194.23, ALogP 0.93, HBA 4, HBD 0, PSA 38.5, QED 0.67
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CCOc2ccc(Cl)cc2)n(C)c1=O
InChIKey: PFBOTKATPZUABQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane
Measurement: Ki = 4220 nM (pChEMBL 5.380000114440918)
Descriptors: MW 389.84, ALogP 1.38, HBA 8, HBD 0, PSA 74.29, QED 0.67
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CCOc2ccc(Cl)cc2Cl)n(C)c1=O
InChIKey: JLBYLAASMLPWNM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 424.29, ALogP 2.03, HBA 8, HBD 0, PSA 74.29, QED 0.64
Compound (SMILES): CC(=O)Nc1ccc(OCCN2CCCn3c2nc2c3c(=O)n(C)c(=O)n2C)cc1
InChIKey: YJFVQWXUBPEJNU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 412.45, ALogP 0.68, HBA 9, HBD 1, PSA 103.39, QED 0.66
Compound (SMILES): Cc1ccc(OCCN2CCCn3c2nc2c3c(=O)n(C)c(=O)n2C)cc1
InChIKey: ZTHAKNQILNEWTE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 369.43, ALogP 1.03, HBA 8, HBD 0, PSA 74.29, QED 0.69
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CCOCc2ccccc2)n(C)c1=O
InChIKey: MQIHJBCYRAVBJC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane
Measurement: Ki = 3160 nM (pChEMBL 5.5)
Descriptors: MW 369.43, ALogP 0.86, HBA 8, HBD 0, PSA 74.29, QED 0.62
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CCOCc2ccc(Cl)cc2)n(C)c1=O
InChIKey: XUNKSXTXMXGQBA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 403.87, ALogP 1.51, HBA 8, HBD 0, PSA 74.29, QED 0.6
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CCOCc2ccc(F)cc2)n(C)c1=O
InChIKey: RZFDPPLQOOVIRV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane
Measurement: Ki = 3680 nM (pChEMBL 5.429999828338623)
Descriptors: MW 387.42, ALogP 1, HBA 8, HBD 0, PSA 74.29, QED 0.61
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CCOC/C=C/c2ccccc2)n(C)c1=O
InChIKey: FBPYBNMJYHEBKM-UXBLZVDNSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 395.46, ALogP 1.37, HBA 8, HBD 0, PSA 74.29, QED 0.59
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CCNCc2ccccc2)n(C)c1=O
InChIKey: NMGAXSONNKMDIR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane
Measurement: Ki = 7550 nM (pChEMBL 5.119999885559082)
Descriptors: MW 368.44, ALogP 0.43, HBA 8, HBD 1, PSA 77.09, QED 0.66
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CCNCc2ccc(F)cc2)n(C)c1=O
InChIKey: DTBOBWZNRBAPON-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane
Measurement: Ki = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 386.43, ALogP 0.57, HBA 8, HBD 1, PSA 77.09, QED 0.65
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CCOC(=O)Nc2ccccc2)n(C)c1=O
InChIKey: OOWNCQYXDRWSMM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 398.42, ALogP 0.89, HBA 9, HBD 1, PSA 103.39, QED 0.7
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CCOC(=O)Nc2cccc(Cl)c2)n(C)c1=O
InChIKey: GMUUETYFDQWANI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine A2A receptor in rat brain striatal membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 432.87, ALogP 1.55, HBA 9, HBD 1, PSA 103.39, QED 0.67
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CCOC(=O)Nc2ccc(F)cc2)n(C)c1=O
InChIKey: MKERYKUQRQXXRQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine A2A receptor in rat brain striatal membrane
Measurement: Ki >= 10000 nM (pChEMBL 5)
Descriptors: MW 416.41, ALogP 1.03, HBA 9, HBD 1, PSA 103.39, QED 0.68
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CCOC(=O)Nc2ccc(Cl)cc2)n(C)c1=O
InChIKey: RZHPVCDKKAUHOF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine A2A receptor in rat brain striatal membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 432.87, ALogP 1.55, HBA 9, HBD 1, PSA 103.39, QED 0.67
Compound (SMILES): Cc1cc(OCC#CC[N+](C)(C)C)no1.[I-]
InChIKey: UQZAVYSUPBKOKC-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Binding affinity to muscarinic M3 receptor in guinea-pig ileum
Measurement: Kd = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 209.27, ALogP 1.07, HBA 3, HBD 0, PSA 35.26, QED 0.55
Compound (SMILES): Cc1cc(OCC#CCN2CCCC2)no1.O=C(O)/C=C/C(=O)O
InChIKey: RUASWYGQBYYHFE-WLHGVMLRSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Binding affinity to muscarinic M3 receptor in guinea-pig ileum
Measurement: Kd = 15488.17 nM (pChEMBL 4.809999942779541)
Descriptors: MW 220.27, ALogP 1.46, HBA 4, HBD 0, PSA 38.5, QED 0.72
Compound (SMILES): Cc1cc(OCC#CC[N+]2(C)CCCC2)no1.[I-]
InChIKey: GLWSGDKTCKSDDJ-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Binding affinity to muscarinic M3 receptor in guinea-pig ileum
Measurement: Kd = 1659.59 nM (pChEMBL 5.78000020980835)
Descriptors: MW 235.31, ALogP 1.61, HBA 3, HBD 0, PSA 35.26, QED 0.59
Compound (SMILES): CN(C)CC#CCOc1cc(-c2ccccc2)on1.O=C(O)C(=O)O
InChIKey: NYSUDCDBBLVGGU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]QNB from human muscarinic M2 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 256.31, ALogP 2.29, HBA 4, HBD 0, PSA 38.5, QED 0.79
Compound (SMILES): C(#CCN1CCCC1)COc1cc(-c2ccccc2)on1.O=C(O)/C=C/C(=O)O
InChIKey: LDQWDYOIYCCVMX-WLHGVMLRSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]QNB from human muscarinic M1 receptor expressed in CHO cells
Measurement: Ki = 6141 nM (pChEMBL 5.210000038146973)
Descriptors: MW 282.34, ALogP 2.82, HBA 4, HBD 0, PSA 38.5, QED 0.81
Compound (SMILES): C[N+]1(CC#CCOc2cc(-c3ccccc3)on2)CCCC1.[I-]
InChIKey: HMOWQFSYVPAWFE-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]QNB from human muscarinic M1 receptor expressed in CHO cells
Measurement: Ki = 3376 nM (pChEMBL 5.46999979019165)
Descriptors: MW 297.38, ALogP 2.96, HBA 3, HBD 0, PSA 35.26, QED 0.64
Compound (SMILES): C(#CCOc1ccon1)CO/N=C1\CN2CCC1CC2.O=C(O)/C=C/C(=O)O
InChIKey: HJYZNUFVJROSCC-NTEIDFPQSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Binding affinity to muscarinic M3 receptor in guinea-pig ileum
Measurement: Kd = 3630.78 nM (pChEMBL 5.440000057220459)
Descriptors: MW 275.31, ALogP 1.15, HBA 6, HBD 0, PSA 60.09, QED 0.47
Compound (SMILES): C[N+]12CCC(CC1)/C(=N/OCC#CCOc1ccon1)C2.[I-]
InChIKey: SHNGDBDNFQNEDJ-BACBYAOASA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Binding affinity to muscarinic M3 receptor in guinea-pig ileum
Measurement: Kd = 9332.54 nM (pChEMBL 5.03000020980835)
Descriptors: MW 290.34, ALogP 1.3, HBA 5, HBD 0, PSA 56.85, QED 0.36
Compound (SMILES): O=C(O)C(=O)O.O=C1CCON1CC#CCN1CCCCC1
InChIKey: SPJDCNFZODNKEM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]QNB from human muscarinic M1 receptor expressed in CHO cells
Measurement: Ki = 819 nM (pChEMBL 6.090000152587891)
Descriptors: MW 222.29, ALogP 0.64, HBA 3, HBD 0, PSA 32.78, QED 0.64
Compound (SMILES): C[N+]1(CC#CCN2OCCC2=O)CCCCC1.[I-]
InChIKey: RCJNXRPBKFVTAD-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]QNB from human muscarinic M2 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 237.32, ALogP 0.78, HBA 2, HBD 0, PSA 29.54, QED 0.52
Compound (SMILES): C[N+]1(CC#CCN2OCCC2=O)CCc2ccccc21.[I-]
InChIKey: ZFUPDDZDHCMCPS-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]QNB from human muscarinic M2 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 271.34, ALogP 1.35, HBA 2, HBD 0, PSA 29.54, QED 0.6
Compound (SMILES): CCN(CC)/[N+]([O-])=N\OCOC(=O)/C(=C/c1ccc(S(C)(=O)=O)cc1)c1cccc(Br)c1
InChIKey: DKOLCOGGISRIGU-OYPKHVMMSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immuno assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 526.41, ALogP 4.04, HBA 7, HBD 0, PSA 111.34, QED 0.07
Compound (SMILES): CS(=O)(=O)c1ccc(/C=C(/C(=O)OCO/N=[N+](/[O-])N2CCCC2)c2cccc(Br)c2)cc1
InChIKey: BPVOZSFVINSYLA-OYPKHVMMSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immuno assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 524.39, ALogP 3.8, HBA 7, HBD 0, PSA 111.34, QED 0.08
Compound (SMILES): O=C(O)C(=O)O.O=C1CCON1CC#CCN1CCc2ccccc2C1
InChIKey: KIEYYLCKBCZAER-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]QNB from human muscarinic M2 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 270.33, ALogP 1.21, HBA 3, HBD 0, PSA 32.78, QED 0.76
Compound (SMILES): C[N+]1(CC#CCN2OCCC2=O)CCc2ccccc2C1.[I-]
InChIKey: UZKAUVIYUPKRCR-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]QNB from human muscarinic M2 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 285.37, ALogP 1.36, HBA 2, HBD 0, PSA 29.54, QED 0.61
Compound (SMILES): CCN(CC)/[N+]([O-])=N\OCOC(=O)/C(=C/c1ccc(S(C)(=O)=O)cc1)c1ccc(F)cc1
InChIKey: HLEKIAUAAMFAOC-YJECAWTJSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immuno assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 465.5, ALogP 3.42, HBA 7, HBD 0, PSA 111.34, QED 0.08
Compound (SMILES): CS(=O)(=O)c1ccc(/C=C(/C(=O)OCO/N=[N+](/[O-])N2CCCC2)c2ccc(F)cc2)cc1
InChIKey: WURCEDKMKPUVCU-YJECAWTJSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immuno assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 463.49, ALogP 3.18, HBA 7, HBD 0, PSA 111.34, QED 0.09
Compound (SMILES): Cl.O=C1CCON1CC#CCN1C2CCCC1CC2
InChIKey: AXPSYOWPCJWXDG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]QNB from human muscarinic M2 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 248.33, ALogP 1.17, HBA 3, HBD 0, PSA 32.78, QED 0.69
Compound (SMILES): CCN(CC)/[N+]([O-])=N\OCOC(=O)/C(=C/c1ccc(S(C)(=O)=O)cc1)c1ccc(NC(C)=O)cc1
InChIKey: MHLNDNNSSPWCSE-MDJVAVCCSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immuno assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 504.57, ALogP 3.24, HBA 8, HBD 1, PSA 140.44, QED 0.07
Compound (SMILES): CC(=O)Nc1ccc(/C(=C\c2ccc(S(C)(=O)=O)cc2)C(=O)OCO/N=[N+](/[O-])N2CCCC2)cc1
InChIKey: RROONBYRBMMETK-MDJVAVCCSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immuno assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 502.55, ALogP 2.99, HBA 8, HBD 1, PSA 140.44, QED 0.08
Compound (SMILES): C(#CCN1CCCCC1)COC1=NOCC1.O=C(O)C(=O)O
InChIKey: PBFSACOMFMTPRN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Binding affinity to muscarinic M3 receptor in guinea-pig ileum
Measurement: Kd = 21877.62 nM (pChEMBL 4.659999847412109)
Descriptors: MW 222.29, ALogP 1.23, HBA 4, HBD 0, PSA 34.06, QED 0.66
Compound (SMILES): C[N+]1(CC#CCOC2=NOCC2)CCCCC1.[I-]
InChIKey: VFCQKOHYXBHEEJ-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Binding affinity to muscarinic M3 receptor in guinea-pig ileum
Measurement: Kd = 295.12 nM (pChEMBL 6.53000020980835)
Descriptors: MW 237.32, ALogP 1.37, HBA 3, HBD 0, PSA 30.82, QED 0.54
Compound (SMILES): C(#CCN1CCc2ccccc21)COC1=NOCC1.Cl
InChIKey: XZJDYHQISGVXOM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]QNB from human muscarinic M2 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 256.3, ALogP 1.8, HBA 4, HBD 0, PSA 34.06, QED 0.76
Compound (SMILES): C[N+]1(CC#CCOC2=NOCC2)CCc2ccccc21.[I-]
InChIKey: UELJWCNXSZHJHU-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]QNB from human muscarinic M1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 271.34, ALogP 1.93, HBA 3, HBD 0, PSA 30.82, QED 0.61
Compound (SMILES): Oc1cccc2ccc(SSc3ccc4cccc(O)c4n3)nc12
InChIKey: XHJJWLOYIZUQTP-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 352.44, ALogP 4.99, HBA 6, HBD 2, PSA 66.24, QED 0.51
Compound (SMILES): C(#CCN1CCc2ccccc2C1)COC1=NOCC1.O=C(O)C(=O)O
InChIKey: TVVQQPBVIWQWOL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]QNB from human muscarinic M2 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 270.33, ALogP 1.8, HBA 4, HBD 0, PSA 34.06, QED 0.77
Compound (SMILES): C[N+]1(CC#CCOC2=NOCC2)CCc2ccccc2C1.[I-]
InChIKey: JWMOCQPZPIJACF-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]QNB from human muscarinic M1 receptor expressed in CHO cells
Measurement: Ki = 6958 nM (pChEMBL 5.159999847412109)
Descriptors: MW 285.37, ALogP 1.94, HBA 3, HBD 0, PSA 30.82, QED 0.61
Compound (SMILES): C(#CCN1C2CCCC1CC2)CC1=NOCC1.O=C(O)C(=O)O
InChIKey: UNPDBAGHKCDELW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]QNB from human muscarinic M2 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 232.33, ALogP 2.17, HBA 3, HBD 0, PSA 24.83, QED 0.68
Compound (SMILES): CC(C[N+](C)(C)C)OC(N)=O
InChIKey: NZUPCNDJBJXXRF-UHFFFAOYSA-O
Target: Muscarinic receptor 2 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH27
Assay: Agonist activity at muscarinic M2 receptor in albino guinea pig left atrium assessed as stimulation of electrically-induced response
Measurement: EC50 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 161.22, ALogP 0.18, HBA 2, HBD 1, PSA 52.32, QED 0.6