lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cl.O=C(NCCN1CCN(c2cccc3ccccc23)CC1)c1ccncc1
InChIKey: QVZPIFYZIPUAKJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in Sprague-Dawley rat brain cortex incubated for 15 mins by liquid scintillation counting analysis
Measurement: Ki = 41.8 nM (pChEMBL 7.380000114440918)
Descriptors: MW 360.46, ALogP 2.79, HBA 4, HBD 1, PSA 48.47, QED 0.76
Compound (SMILES): O=C(NCCCN1CCN(c2ccccc2)CC1)c1ccncc1
InChIKey: WDNDQOZENAFNKK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in Sprague-Dawley rat brain cortex incubated for 15 mins by liquid scintillation counting analysis
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 324.43, ALogP 2.02, HBA 4, HBD 1, PSA 48.47, QED 0.83
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)c2ccncc2)CC1
InChIKey: QCYAVOCONNKJOU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in Sprague-Dawley rat brain cortex incubated for 15 mins by liquid scintillation counting analysis
Measurement: Ki = 0.254 nM (pChEMBL 9.600000381469727)
Descriptors: MW 354.45, ALogP 2.03, HBA 5, HBD 1, PSA 57.7, QED 0.77
Compound (SMILES): COc1ccc(N2CCN(CCCNC(=O)c3ccncc3)CC2)cc1
InChIKey: OWANOSLLDQVMDE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in Sprague-Dawley rat brain cortex incubated for 15 mins by liquid scintillation counting analysis
Measurement: Ki = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 354.45, ALogP 2.03, HBA 5, HBD 1, PSA 57.7, QED 0.77
Compound (SMILES): CCOc1ccccc1N1CCN(CCCNC(=O)c2ccncc2)CC1
InChIKey: WQYZLMWFSUJAHL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in Sprague-Dawley rat brain cortex incubated for 15 mins by liquid scintillation counting analysis
Measurement: Ki = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 368.48, ALogP 2.42, HBA 5, HBD 1, PSA 57.7, QED 0.73
Compound (SMILES): N#Cc1ccccc1N1CCN(CCCNC(=O)c2ccncc2)CC1
InChIKey: ZRUUZUWBBNAYSR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in Sprague-Dawley rat brain cortex incubated for 15 mins by liquid scintillation counting analysis
Measurement: Ki = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 349.44, ALogP 1.9, HBA 5, HBD 1, PSA 72.26, QED 0.81
Compound (SMILES): Cc1ccccc1N1CCN(CCCNC(=O)c2ccncc2)CC1
InChIKey: ZYZNWUMYTUWBBM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in Sprague-Dawley rat brain cortex incubated for 15 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 338.45, ALogP 2.33, HBA 4, HBD 1, PSA 48.47, QED 0.82
Compound (SMILES): Cc1cccc(N2CCN(CCCNC(=O)c3ccncc3)CC2)c1C
InChIKey: KLSHYRCXYZZWFQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in Sprague-Dawley rat brain cortex incubated for 15 mins by liquid scintillation counting analysis
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 352.48, ALogP 2.64, HBA 4, HBD 1, PSA 48.47, QED 0.81
Compound (SMILES): O=C(NCCCN1CCN(c2ccccc2Cl)CC1)c1ccncc1
InChIKey: CIDKDKUJVXSHCU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in Sprague-Dawley rat brain cortex incubated for 15 mins by liquid scintillation counting analysis
Measurement: Ki = 92.6 nM (pChEMBL 7.03000020980835)
Descriptors: MW 358.87, ALogP 2.68, HBA 4, HBD 1, PSA 48.47, QED 0.81
Compound (SMILES): O=C(NCCCN1CCN(c2cccc(Cl)c2)CC1)c1ccncc1
InChIKey: AFTMJYXQWBHMFW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in Sprague-Dawley rat brain cortex incubated for 15 mins by liquid scintillation counting analysis
Measurement: Ki = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 358.87, ALogP 2.68, HBA 4, HBD 1, PSA 48.47, QED 0.81
Compound (SMILES): O=C(NCCCN1CCN(c2ccc(Cl)cc2)CC1)c1ccncc1
InChIKey: FTNBTHGTRCIVAG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in Sprague-Dawley rat brain cortex incubated for 15 mins by liquid scintillation counting analysis
Measurement: Ki = 3.53 nM (pChEMBL 8.449999809265137)
Descriptors: MW 358.87, ALogP 2.68, HBA 4, HBD 1, PSA 48.47, QED 0.81
Compound (SMILES): O=C(NCCCN1CCN(c2ccc(Cl)c(Cl)c2)CC1)c1ccncc1
InChIKey: QEVIFCJESGLVMY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in Sprague-Dawley rat brain cortex incubated for 15 mins by liquid scintillation counting analysis
Measurement: Ki = 1.07 nM (pChEMBL 8.970000267028809)
Descriptors: MW 393.32, ALogP 3.33, HBA 4, HBD 1, PSA 48.47, QED 0.77
Compound (SMILES): O=C(NCCCN1CCN(c2ccccc2F)CC1)c1ccncc1
InChIKey: KUVDBGQRAUIWGG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in Sprague-Dawley rat brain cortex incubated for 15 mins by liquid scintillation counting analysis
Measurement: Ki = 0.039 nM (pChEMBL 10.40999984741211)
Descriptors: MW 342.42, ALogP 2.16, HBA 4, HBD 1, PSA 48.47, QED 0.82
Compound (SMILES): O=C(NCCCN1CCN(c2ccc(F)cc2)CC1)c1ccncc1
InChIKey: UEQGRPBCHZRURB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in Sprague-Dawley rat brain cortex incubated for 15 mins by liquid scintillation counting analysis
Measurement: Ki = 0.228 nM (pChEMBL 9.640000343322754)
Descriptors: MW 342.42, ALogP 2.16, HBA 4, HBD 1, PSA 48.47, QED 0.82
Compound (SMILES): O=C(NCCCN1CCN(c2ccccn2)CC1)c1ccncc1
InChIKey: RWGZMCSOYLKGIV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in Sprague-Dawley rat brain cortex incubated for 15 mins by liquid scintillation counting analysis
Measurement: Ki = 792 nM (pChEMBL 6.099999904632568)
Descriptors: MW 325.42, ALogP 1.42, HBA 5, HBD 1, PSA 61.36, QED 0.81
Compound (SMILES): O=C(NCCCN1CCN(c2ncccn2)CC1)c1ccncc1
InChIKey: DGZNKZXCLRHNMR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from 5HT2C receptor in Sprague-Dawley rat brain cortex incubated for 15 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 326.4, ALogP 0.81, HBA 6, HBD 1, PSA 74.25, QED 0.79
Compound (SMILES): O=C(NCCCN1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccncc1
InChIKey: GQPZNEKXJZVZFM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in Sprague-Dawley rat brain cortex incubated for 15 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 382.46, ALogP 1.75, HBA 6, HBD 1, PSA 66.93, QED 0.74
Compound (SMILES): O=C(NCCCN1CCN(C(=O)c2ccco2)CC1)c1ccncc1
InChIKey: CMFTVUACAMQFRL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in Sprague-Dawley rat brain cortex incubated for 15 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 342.4, ALogP 1.25, HBA 5, HBD 1, PSA 78.68, QED 0.8
Compound (SMILES): Cl.O=C(NCCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1)c1ccncc1
InChIKey: LXUIDLTYTUXEKT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in Sprague-Dawley rat brain cortex incubated for 15 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 449, ALogP 4.26, HBA 4, HBD 1, PSA 48.47, QED 0.52
Compound (SMILES): Cl.O=C(NCCCN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccncc1
InChIKey: NWVQWEATHIBBPB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in Sprague-Dawley rat brain cortex incubated for 15 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 450.53, ALogP 3.89, HBA 4, HBD 1, PSA 48.47, QED 0.53
Compound (SMILES): Cl.O=C(NCCCN1CCN(c2cccc3ccccc23)CC1)c1ccncc1
InChIKey: STUUZKYMAVLRTA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in Sprague-Dawley rat brain cortex incubated for 15 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 374.49, ALogP 3.18, HBA 4, HBD 1, PSA 48.47, QED 0.67
Compound (SMILES): Oc1cccc([C@H]2C[C@@H]3CC[C@H]2N3)c1
InChIKey: YBSIIWUTXMMWKC-MVWJERBFSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I] alpha bungarotoxin from rat alpha7 nACh receptor expressed in rat hippocampal membrane preincubated for 30 mins followed by radioligand addition by gamma counting analysis
Measurement: Ki = 609 nM (pChEMBL 6.210000038146973)
Descriptors: MW 189.26, ALogP 2, HBA 2, HBD 2, PSA 32.26, QED 0.71
Compound (SMILES): OCc1cccc([C@H]2C[C@@H]3CC[C@H]2N3)c1
InChIKey: XNXRWSAXXLYNOY-YNEHKIRRSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I] alpha bungarotoxin from rat alpha7 nACh receptor expressed in rat hippocampal membrane preincubated for 30 mins followed by radioligand addition by gamma counting analysis
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 203.28, ALogP 1.79, HBA 2, HBD 2, PSA 32.26, QED 0.77
Compound (SMILES): Oc1cccc(C2=NCCCC2)c1
InChIKey: HBTBOBQHKUZUGU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I] alpha bungarotoxin from rat alpha7 nACh receptor expressed in rat hippocampal membrane preincubated for 30 mins followed by radioligand addition by gamma counting analysis
Measurement: Ki = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 175.23, ALogP 2.37, HBA 2, HBD 1, PSA 32.59, QED 0.7
Compound (SMILES): OCc1cccc(C2=NCCCC2)c1
InChIKey: HDEHBUBBSWDVRP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]-epibatidine from human alpha3beta4 nACh receptor expressed in HEK293 cells preincubated for 5 mins followed by radioligand addition by beta counting analysis
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 189.26, ALogP 2.15, HBA 2, HBD 1, PSA 32.59, QED 0.76
Compound (SMILES): Cc1cccc(C2=NCCCC2)c1
InChIKey: BUUFQMSIVSLYGH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I] alpha bungarotoxin from rat alpha7 nACh receptor expressed in rat hippocampal membrane preincubated for 30 mins followed by radioligand addition by gamma counting analysis
Measurement: Ki = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 173.26, ALogP 2.97, HBA 1, HBD 0, PSA 12.36, QED 0.62
Compound (SMILES): c1ccc(C2=NCCCC2)cc1
InChIKey: XEJFZEYFXUTFPM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I] alpha bungarotoxin from rat alpha7 nACh receptor expressed in rat hippocampal membrane preincubated for 30 mins followed by radioligand addition by gamma counting analysis
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 159.23, ALogP 2.66, HBA 1, HBD 0, PSA 12.36, QED 0.6
Compound (SMILES): Fc1cccc(C2=NCCCC2)c1
InChIKey: NDEYLYXEJFWGDB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I] alpha bungarotoxin from rat alpha7 nACh receptor expressed in rat hippocampal membrane preincubated for 30 mins followed by radioligand addition by gamma counting analysis
Measurement: Ki = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 177.22, ALogP 2.8, HBA 1, HBD 0, PSA 12.36, QED 0.63
Compound (SMILES): Clc1cccc(C2=NCCCC2)c1
InChIKey: NJDRDZZUJLQOGS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I] alpha bungarotoxin from rat alpha7 nACh receptor expressed in rat hippocampal membrane preincubated for 30 mins followed by radioligand addition by gamma counting analysis
Measurement: Ki = 394 nM (pChEMBL 6.409999847412109)
Descriptors: MW 193.68, ALogP 3.31, HBA 1, HBD 0, PSA 12.36, QED 0.65
Compound (SMILES): Brc1cccc(C2=NCCCC2)c1
InChIKey: IAPFRWYGZQXILQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I] alpha bungarotoxin from rat alpha7 nACh receptor expressed in rat hippocampal membrane preincubated for 30 mins followed by radioligand addition by gamma counting analysis
Measurement: Ki = 43.2 nM (pChEMBL 7.369999885559082)
Descriptors: MW 238.13, ALogP 3.42, HBA 1, HBD 0, PSA 12.36, QED 0.71
Compound (SMILES): Ic1cccc(C2=NCCCC2)c1
InChIKey: WWXZQSSSEUIZDN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I] alpha bungarotoxin from rat alpha7 nACh receptor expressed in rat hippocampal membrane preincubated for 30 mins followed by radioligand addition by gamma counting analysis
Measurement: Ki = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 285.13, ALogP 3.26, HBA 1, HBD 0, PSA 12.36, QED 0.7
Compound (SMILES): Brc1cc(Br)cc(C2=NCCCC2)c1
InChIKey: KKFHJNUEMBWTSM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I] alpha bungarotoxin from rat alpha7 nACh receptor expressed in rat hippocampal membrane preincubated for 30 mins followed by radioligand addition by gamma counting analysis
Measurement: Ki = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 317.02, ALogP 4.18, HBA 1, HBD 0, PSA 12.36, QED 0.74
Compound (SMILES): Fc1cc(Br)cc(C2=NCCCC2)c1
InChIKey: MFIANXNGKGYYND-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I] alpha bungarotoxin from rat alpha7 nACh receptor expressed in rat hippocampal membrane preincubated for 30 mins followed by radioligand addition by gamma counting analysis
Measurement: Ki = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 256.12, ALogP 3.56, HBA 1, HBD 0, PSA 12.36, QED 0.73
Compound (SMILES): OCc1cc(F)cc(C2=NCCCC2)c1
InChIKey: CIDBGGRUVLVTTA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I] alpha bungarotoxin from rat alpha7 nACh receptor expressed in rat hippocampal membrane preincubated for 30 mins followed by radioligand addition by gamma counting analysis
Measurement: Ki = 821 nM (pChEMBL 6.090000152587891)
Descriptors: MW 207.25, ALogP 2.29, HBA 2, HBD 1, PSA 32.59, QED 0.79
Compound (SMILES): CCOC(=O)c1c(CSc2c(Cl)cccc2Cl)[nH]c2c1cc(O)c1ccccc12
InChIKey: DHFZBGQYBOIWIA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL21 using arachidonic acid as substrate assessed as LTB4 formation preincubated for 15 mins measured after 10 mins by HPLC analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 446.36, ALogP 6.8, HBA 4, HBD 2, PSA 62.32, QED 0.26
Compound (SMILES): CCOC(=O)c1c(CSc2cc(Cl)cc(Cl)c2)[nH]c2c1cc(O)c1ccccc12
InChIKey: WSQDLAJHUZRLGT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL21 using arachidonic acid as substrate assessed as LTB4 formation preincubated for 15 mins measured after 10 mins by HPLC analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 446.36, ALogP 6.8, HBA 4, HBD 2, PSA 62.32, QED 0.26
Compound (SMILES): CCOC(=O)c1c(CSc2c(C)cc(C)cc2C)[nH]c2c1cc(O)c1ccccc12
InChIKey: JWESPVQKQQXJKC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL21 using arachidonic acid as substrate assessed as LTB4 formation preincubated for 15 mins measured after 10 mins by HPLC analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 419.55, ALogP 6.42, HBA 4, HBD 2, PSA 62.32, QED 0.29
Compound (SMILES): Cc1ccccc1N1CCN(CCCCNC(=O)c2ccc3ccccc3c2)CC1
InChIKey: UCZBYQLMYSGJSK-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]-prazosin from human ADRA1A receptor
Measurement: Ki = 29.9 nM (pChEMBL 7.519999980926514)
Descriptors: MW 401.55, ALogP 4.48, HBA 3, HBD 1, PSA 35.58, QED 0.59
Compound (SMILES): O=C(NCCCCN1CCN(c2ccccc2O)CC1)c1ccc2ccccc2c1
InChIKey: UGRYVQVSCSWCQH-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]-prazosin from human ADRA1A receptor
Measurement: Ki = 46.7 nM (pChEMBL 7.329999923706055)
Descriptors: MW 403.53, ALogP 3.88, HBA 4, HBD 2, PSA 55.81, QED 0.59
Compound (SMILES): O=C(NCCCCN1CCN(c2ccccc2F)CC1)c1ccc2ccccc2c1
InChIKey: NSHPEOLYLWLLHG-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]-prazosin from human ADRA1A receptor
Measurement: Ki = 38.5 nM (pChEMBL 7.420000076293945)
Descriptors: MW 405.52, ALogP 4.31, HBA 3, HBD 1, PSA 35.58, QED 0.6
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2)CC1)c1ccc2ccccc2c1
InChIKey: FHBMSKSIPMUQOG-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]-prazosin from human ADRA1A receptor
Measurement: Ki = 50.2 nM (pChEMBL 7.300000190734863)
Descriptors: MW 421.97, ALogP 4.83, HBA 3, HBD 1, PSA 35.58, QED 0.56
Compound (SMILES): O=C(NCCCCN1CCN(c2ccc(Cl)cc2)CC1)c1ccc2ccccc2c1
InChIKey: XFHLYLFABDLYDJ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]-prazosin from human ADRA1A receptor
Measurement: Ki = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 421.97, ALogP 4.83, HBA 3, HBD 1, PSA 35.58, QED 0.56
Compound (SMILES): Cc1cccc(N2CCN(CCCCNC(=O)c3ccc4ccccc4c3)CC2)c1C
InChIKey: GLISUIAZBJFVAS-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]-prazosin from human ADRA1A receptor
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 415.58, ALogP 4.79, HBA 3, HBD 1, PSA 35.58, QED 0.56
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccc2ccccc2c1
InChIKey: HEJDIFZOESZDQS-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]-prazosin from human ADRA1A receptor
Measurement: Ki = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 455.52, ALogP 5.19, HBA 3, HBD 1, PSA 35.58, QED 0.5
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(O)c2)CC1)c1ccc2ccccc2c1
InChIKey: UYSUVIPTEFGQSA-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]-prazosin from human ADRA1A receptor
Measurement: Ki = 1525 nM (pChEMBL 5.820000171661377)
Descriptors: MW 403.53, ALogP 3.88, HBA 4, HBD 2, PSA 55.81, QED 0.59
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc3[nH]ccc23)CC1)c1ccc2ccccc2c1
InChIKey: UGIQUWZDOMEVPS-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]-prazosin from human ADRA1A receptor
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 426.56, ALogP 4.65, HBA 3, HBD 2, PSA 51.37, QED 0.42
Compound (SMILES): O=C1Cc2c(cccc2N2CCN(CCCCNC(=O)c3ccc4ccccc4c3)CC2)N1
InChIKey: HSNDKUASWXMOHD-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]-prazosin from human ADRA1A receptor
Measurement: Ki = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 442.56, ALogP 3.67, HBA 4, HBD 2, PSA 64.68, QED 0.55
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc3[nH]c(=O)[nH]c23)CC1)c1ccc2ccccc2c1
InChIKey: DCZHKWLSZWKCQB-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]-prazosin from human ADRA1A receptor
Measurement: Ki = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 443.55, ALogP 3.34, HBA 4, HBD 3, PSA 84.23, QED 0.38
Compound (SMILES): CS(=O)(=O)Nc1cccc(N2CCN(CCCCNC(=O)c3ccc4ccccc4c3)CC2)c1
InChIKey: PVEJYMIAJKGDRP-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]-prazosin from human ADRA1A receptor
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 480.63, ALogP 3.54, HBA 5, HBD 2, PSA 81.75, QED 0.46
Compound (SMILES): CCOC(=O)Nc1cccc(N2CCN(CCCCNC(=O)c3ccc4ccccc4c3)CC2)c1
InChIKey: GTNQPSDMJWWWGY-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]-prazosin from human ADRA1A receptor
Measurement: Ki = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 474.61, ALogP 4.74, HBA 5, HBD 2, PSA 73.91, QED 0.44
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)Nc2cccc(Cl)c2)CC1
InChIKey: BQDGJNNXKPPHKX-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]-prazosin from human ADRA1A receptor
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 416.95, ALogP 4.07, HBA 4, HBD 2, PSA 56.84, QED 0.64
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)N(C)c2ccccc2)CC1
InChIKey: SSFLFRPKMGNFFZ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]-prazosin from human ADRA1A receptor
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 396.54, ALogP 3.44, HBA 4, HBD 1, PSA 48.05, QED 0.69
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)N2CCOCC2)CC1
InChIKey: VOCJQDHVNNMIHT-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]-prazosin from human ADRA1A receptor
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 376.5, ALogP 1.64, HBA 5, HBD 1, PSA 57.28, QED 0.73
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)CC2CCCCC2)CC1
InChIKey: SNYSIUBLSUQYMK-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]-prazosin from human ADRA1A receptor
Measurement: Ki = 65.5 nM (pChEMBL 7.179999828338623)
Descriptors: MW 387.57, ALogP 3.68, HBA 4, HBD 1, PSA 44.81, QED 0.66
Compound (SMILES): COc1ccccc1N1CCN(CCCCCOc2ccc3ccccc3c2)CC1
InChIKey: ATMVGYLFYGIYDI-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]-prazosin from human ADRA1A receptor
Measurement: Ki = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 404.55, ALogP 5.22, HBA 4, HBD 0, PSA 24.94, QED 0.46
Compound (SMILES): COc1cc2ncnc(Nc3ccc(Br)cc3)c2cc1OCCCCCCC(=O)NO
InChIKey: BNWIAUUKBJSRSZ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) preincubated for 15 mins followed by addition of Fluor de Lys as substrate for 1 hr by fluorometric assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 489.37, ALogP 4.98, HBA 7, HBD 3, PSA 105.6, QED 0.2
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CCCn2cccc2)C[C@H]1OC
InChIKey: OBSQRQKRXUFJSA-AZUAARDMSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Agonist activity at 5-HT4 receptor in rat esophageal thoracic muscularis mucosae assessed as carbachol-induced contraction
Measurement: EC50 = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 420.94, ALogP 2.64, HBA 6, HBD 2, PSA 81.75, QED 0.64
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CCCn2ccnc2)C[C@H]1OC
InChIKey: WAKRHHOAPNHFPH-PKOBYXMFSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Agonist activity at 5-HT4 receptor in rat esophageal thoracic muscularis mucosae assessed as carbachol-induced contraction
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 421.93, ALogP 2.04, HBA 7, HBD 2, PSA 94.64, QED 0.63
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CCCn2cncn2)C[C@H]1OC
InChIKey: OTIXSIXXUWNLFA-FUHWJXTLSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Agonist activity at 5-HT4 receptor in rat esophageal thoracic muscularis mucosae assessed as carbachol-induced contraction
Measurement: EC50 = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 422.92, ALogP 1.43, HBA 8, HBD 2, PSA 107.53, QED 0.62
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CCC(=O)N2CCCCC2)C[C@H]1OC
InChIKey: DXYSKGKXGZPWKS-AZUAARDMSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Agonist activity at 5-HT4 receptor in rat esophageal thoracic muscularis mucosae assessed as carbachol-induced contraction
Measurement: EC50 = 1047.13 nM (pChEMBL 5.980000019073486)
Descriptors: MW 452.98, ALogP 2.15, HBA 6, HBD 2, PSA 97.13, QED 0.62
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CCC(=O)N2CCC(Cc3ccccc3)CC2)C[C@H]1OC
InChIKey: ZTQQPPORKRCKLL-AHKZPQOWSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Agonist activity at 5-HT4 receptor in rat esophageal thoracic muscularis mucosae assessed as carbachol-induced contraction
Measurement: EC50 = 6025.6 nM (pChEMBL 5.21999979019165)
Descriptors: MW 543.11, ALogP 3.62, HBA 6, HBD 2, PSA 97.13, QED 0.47
Compound (SMILES): CCC(=O)N1CCC(CN2CC[C@H](NC(=O)c3cc(Cl)c(N)cc3OC)[C@H](OC)C2)CC1
InChIKey: SJZHMGAZAINZPT-PZJWPPBQSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Agonist activity at 5-HT4 receptor in rat esophageal thoracic muscularis mucosae assessed as carbachol-induced contraction
Measurement: EC50 = 380.19 nM (pChEMBL 6.420000076293945)
Descriptors: MW 467.01, ALogP 2.4, HBA 6, HBD 2, PSA 97.13, QED 0.6
Compound (SMILES): CCC(=O)N1CCCC(CN2CC[C@H](NC(=O)c3cc(Cl)c(N)cc3OC)[C@H](OC)C2)C1
InChIKey: DCWAGQKXFPPXMY-PLIICFKJSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Agonist activity at 5-HT4 receptor in rat esophageal thoracic muscularis mucosae assessed as carbachol-induced contraction
Measurement: EC50 = 1548.82 nM (pChEMBL 5.809999942779541)
Descriptors: MW 467.01, ALogP 2.4, HBA 6, HBD 2, PSA 97.13, QED 0.6
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CC2CCN(C(=O)C(C)C)CC2)C[C@H]1OC
InChIKey: WCDPZBYIZZTNIC-RBBKRZOGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.04, ALogP 2.64, HBA 6, HBD 2, PSA 97.13, QED 0.58
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CC2CCN(C(=O)C(C)(C)C)CC2)C[C@H]1OC
InChIKey: FNMBJONFSYMEGN-RBBKRZOGSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Agonist activity at 5-HT4 receptor in rat esophageal thoracic muscularis mucosae assessed as carbachol-induced contraction
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 495.06, ALogP 3.03, HBA 6, HBD 2, PSA 97.13, QED 0.59
Compound (SMILES): Cc1ccc2c(c1)C(=O)N(c1ccc(NC(=O)c3ncoc3C)cc1Cl)C2=O
InChIKey: UPANNIALYTYSSG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor by cell based calcium mobilization
Measurement: EC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 395.8, ALogP 4, HBA 5, HBD 1, PSA 92.51, QED 0.68
Compound (SMILES): Cc1cccc2c1C(=O)N(c1ccc(NC(=O)c3ncoc3C)cc1Cl)C2=O
InChIKey: DOUZSEBQVJAYHL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor by cell based calcium mobilization
Measurement: EC50 = 519 nM (pChEMBL 6.289999961853027)
Descriptors: MW 395.8, ALogP 4, HBA 5, HBD 1, PSA 92.51, QED 0.68
Compound (SMILES): Cc1ocnc1C(=O)Nc1ccc(N2C(=O)c3ccc(Cl)cc3C2=O)c(Cl)c1
InChIKey: SHRBHTPWEAXAMR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor by cell based calcium mobilization
Measurement: EC50 = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 416.22, ALogP 4.34, HBA 5, HBD 1, PSA 92.51, QED 0.64
Compound (SMILES): Cc1ocnc1C(=O)Nc1ccc(N2C(=O)c3cccc(Cl)c3C2=O)c(Cl)c1
InChIKey: BQFUPYCDLGZOSL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor by cell based calcium mobilization
Measurement: EC50 = 983 nM (pChEMBL 6.010000228881836)
Descriptors: MW 416.22, ALogP 4.34, HBA 5, HBD 1, PSA 92.51, QED 0.64
Compound (SMILES): Cc1ocnc1C(=O)Nc1ccc(N2C(=O)c3ccc(F)cc3C2=O)c(Cl)c1
InChIKey: MXDJQHSCMHLDAN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor by cell based calcium mobilization
Measurement: EC50 = 642 nM (pChEMBL 6.190000057220459)
Descriptors: MW 399.77, ALogP 3.83, HBA 5, HBD 1, PSA 92.51, QED 0.68
Compound (SMILES): Cc1ocnc1C(=O)Nc1ccc(N2C(=O)c3cccc(F)c3C2=O)c(Cl)c1
InChIKey: PHOJLWGCNQPANY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor by cell based calcium mobilization
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.77, ALogP 3.83, HBA 5, HBD 1, PSA 92.51, QED 0.68
Compound (SMILES): Cc1ocnc1C(=O)Nc1ccc(N2C(=O)c3cccnc3C2=O)c(Cl)c1
InChIKey: SLIPPDWMEGYOAJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor by cell based calcium mobilization
Measurement: EC50 = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 382.76, ALogP 3.08, HBA 6, HBD 1, PSA 105.4, QED 0.7
Compound (SMILES): Cc1ccc2c(c1)C(=O)N(c1ccc(NC(=O)c3ncsc3C)cc1Cl)C2=O
InChIKey: VVJYHLKAUNCNJC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor by cell based calcium mobilization
Measurement: EC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 411.87, ALogP 4.47, HBA 5, HBD 1, PSA 79.37, QED 0.64
Compound (SMILES): Cc1cccc2c1C(=O)N(c1ccc(NC(=O)c3ncsc3C)cc1Cl)C2=O
InChIKey: JRTBXHFCVXORRC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor by cell based calcium mobilization
Measurement: EC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 411.87, ALogP 4.47, HBA 5, HBD 1, PSA 79.37, QED 0.64
Compound (SMILES): Cc1scnc1C(=O)Nc1ccc(N2C(=O)c3ccc(Cl)cc3C2=O)c(Cl)c1
InChIKey: WOPOLALWYSRMNA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor by cell based calcium mobilization
Measurement: EC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 432.29, ALogP 4.81, HBA 5, HBD 1, PSA 79.37, QED 0.6
Compound (SMILES): Cc1scnc1C(=O)Nc1ccc(N2C(=O)c3cccc(Cl)c3C2=O)c(Cl)c1
InChIKey: ZEGCTEUAKXPANL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor by cell based calcium mobilization
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.29, ALogP 4.81, HBA 5, HBD 1, PSA 79.37, QED 0.6
Compound (SMILES): Cc1scnc1C(=O)Nc1ccc(N2C(=O)c3ccc(F)cc3C2=O)c(Cl)c1
InChIKey: SAKDTAGMLZIMLF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor by cell based calcium mobilization
Measurement: EC50 = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 415.83, ALogP 4.3, HBA 5, HBD 1, PSA 79.37, QED 0.65
Compound (SMILES): Cc1scnc1C(=O)Nc1ccc(N2C(=O)c3cccc(F)c3C2=O)c(Cl)c1
InChIKey: JLKKNYCTRPWQIO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor by cell based calcium mobilization
Measurement: EC50 = 474 nM (pChEMBL 6.320000171661377)
Descriptors: MW 415.83, ALogP 4.3, HBA 5, HBD 1, PSA 79.37, QED 0.65
Compound (SMILES): Cc1scnc1C(=O)Nc1ccc(N2C(=O)c3cccnc3C2=O)c(Cl)c1
InChIKey: UFCNJVJACAZTTK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor by cell based calcium mobilization
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.83, ALogP 3.55, HBA 6, HBD 1, PSA 92.26, QED 0.68
Compound (SMILES): Cc1ccc2c(c1)C(=O)N(c1ccc(NC(=O)c3nccn3C)cc1Cl)C2=O
InChIKey: CHEAWJHQGIMNCE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor by cell based calcium mobilization
Measurement: EC50 = 602 nM (pChEMBL 6.21999979019165)
Descriptors: MW 394.82, ALogP 3.43, HBA 5, HBD 1, PSA 84.3, QED 0.69
Compound (SMILES): Cc1cccc2c1C(=O)N(c1ccc(NC(=O)c3nccn3C)cc1Cl)C2=O
InChIKey: OWDJNJLAMWJGMX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor by cell based calcium mobilization
Measurement: EC50 = 506 nM (pChEMBL 6.300000190734863)
Descriptors: MW 394.82, ALogP 3.43, HBA 5, HBD 1, PSA 84.3, QED 0.69
Compound (SMILES): Cn1ccnc1C(=O)Nc1ccc(N2C(=O)c3ccc(Cl)cc3C2=O)c(Cl)c1
InChIKey: KTBUGJRJKSSXAY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor by cell based calcium mobilization
Measurement: EC50 = 1573 nM (pChEMBL 5.800000190734863)
Descriptors: MW 415.24, ALogP 3.78, HBA 5, HBD 1, PSA 84.3, QED 0.66
Compound (SMILES): Cn1ccnc1C(=O)Nc1ccc(N2C(=O)c3cccc(Cl)c3C2=O)c(Cl)c1
InChIKey: OSDJPHUOZIHOIN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor by cell based calcium mobilization
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.24, ALogP 3.78, HBA 5, HBD 1, PSA 84.3, QED 0.66
Compound (SMILES): Cn1ccnc1C(=O)Nc1ccc(N2C(=O)c3ccc(F)cc3C2=O)c(Cl)c1
InChIKey: KSOWNONUYKMLPV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor by cell based calcium mobilization
Measurement: EC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 398.78, ALogP 3.27, HBA 5, HBD 1, PSA 84.3, QED 0.69
Compound (SMILES): Cn1ccnc1C(=O)Nc1ccc(N2C(=O)c3cccc(F)c3C2=O)c(Cl)c1
InChIKey: GOBVHVAFADWXHN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor by cell based calcium mobilization
Measurement: EC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 398.78, ALogP 3.27, HBA 5, HBD 1, PSA 84.3, QED 0.69
Compound (SMILES): Cn1ccnc1C(=O)Nc1ccc(N2C(=O)c3cccnc3C2=O)c(Cl)c1
InChIKey: XYDFYDIKOFTSOJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor by cell based calcium mobilization
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.78, ALogP 2.52, HBA 6, HBD 1, PSA 97.19, QED 0.7
Compound (SMILES): Cc1ccc2c(c1)C(=O)N(c1ccc(NC(=O)c3[nH]ncc3C)cc1Cl)C2=O
InChIKey: VIDCCFPXTJYGKC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor by cell based calcium mobilization
Measurement: EC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 394.82, ALogP 3.73, HBA 4, HBD 2, PSA 95.16, QED 0.66
Compound (SMILES): Cc1cn[nH]c1C(=O)Nc1ccc(N2C(=O)c3cccc(C)c3C2=O)c(Cl)c1
InChIKey: JSFBEWCQSWLDIH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor by cell based calcium mobilization
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.82, ALogP 3.73, HBA 4, HBD 2, PSA 95.16, QED 0.66
Compound (SMILES): Cc1cn[nH]c1C(=O)Nc1ccc(N2C(=O)c3ccc(Cl)cc3C2=O)c(Cl)c1
InChIKey: QMNAPUAQOOQQTB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor by cell based calcium mobilization
Measurement: EC50 = 3380 nM (pChEMBL 5.46999979019165)
Descriptors: MW 415.24, ALogP 4.08, HBA 4, HBD 2, PSA 95.16, QED 0.63
Compound (SMILES): Cc1cn[nH]c1C(=O)Nc1ccc(N2C(=O)c3cccc(Cl)c3C2=O)c(Cl)c1
InChIKey: SXYMVBQECMWEMV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor by cell based calcium mobilization
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.24, ALogP 4.08, HBA 4, HBD 2, PSA 95.16, QED 0.63
Compound (SMILES): Cc1cn[nH]c1C(=O)Nc1ccc(N2C(=O)c3ccc(F)cc3C2=O)c(Cl)c1
InChIKey: NDNDDQURZNMVRW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor by cell based calcium mobilization
Measurement: EC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 398.78, ALogP 3.56, HBA 4, HBD 2, PSA 95.16, QED 0.66
Compound (SMILES): Cc1cn[nH]c1C(=O)Nc1ccc(N2C(=O)c3cccc(F)c3C2=O)c(Cl)c1
InChIKey: LOTFMHWXZABBHM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor by cell based calcium mobilization
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.78, ALogP 3.56, HBA 4, HBD 2, PSA 95.16, QED 0.66
Compound (SMILES): Cc1cn[nH]c1C(=O)Nc1ccc(N2C(=O)c3cccnc3C2=O)c(Cl)c1
InChIKey: UUNCSSVBRBKVQA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor by cell based calcium mobilization
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.78, ALogP 2.82, HBA 5, HBD 2, PSA 108.05, QED 0.68
Compound (SMILES): Cc1ccc2c(c1)C(=O)N(c1ccc(NC(=O)c3occc3C)c(F)c1)C2=O
InChIKey: OFLFGTPTGVETJG-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 378.36, ALogP 4.09, HBA 4, HBD 1, PSA 79.62, QED 0.7
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3cccc(C)c3C2=O)cc1F
InChIKey: HGRRBZCKZYRNEW-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 378.36, ALogP 4.09, HBA 4, HBD 1, PSA 79.62, QED 0.7
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3ccc(Cl)cc3C2=O)cc1F
InChIKey: YSJGGZNDUKNWOG-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 398.78, ALogP 4.43, HBA 4, HBD 1, PSA 79.62, QED 0.66
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3ccc(F)cc3C2=O)cc1F
InChIKey: VFXGJBMGVJCVPD-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 382.32, ALogP 3.92, HBA 4, HBD 1, PSA 79.62, QED 0.7
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3cccc(F)c3C2=O)cc1F
InChIKey: VDMPFMWHJRGPBB-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 382.32, ALogP 3.92, HBA 4, HBD 1, PSA 79.62, QED 0.7
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCCCNC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2cccc3ccccc23)NC1=O
InChIKey: ITLYXDNRBUUVNH-DUQWPARQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from MOR in Wistar rat brain homogenates by liquid scintillation counting analysis
Measurement: Ki = 69.18 nM (pChEMBL 7.159999847412109)
Descriptors: MW 777.92, ALogP 1.63, HBA 8, HBD 8, PSA 234.84, QED 0.12
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCCCNC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC1=O
InChIKey: ADGBJGBZINGZOT-DUQWPARQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from MOR in Wistar rat brain homogenates by liquid scintillation counting analysis
Measurement: Ki = 16.82 nM (pChEMBL 7.769999980926514)
Descriptors: MW 777.92, ALogP 1.63, HBA 8, HBD 8, PSA 234.84, QED 0.12
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCCCNC(=O)C[C@@H](C(N)=O)NC(=O)[C@@H](Cc2cccc3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: KZPMZJUWJIEYBH-DUQWPARQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from MOR in Wistar rat brain homogenates by liquid scintillation counting analysis
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 777.92, ALogP 1.63, HBA 8, HBD 8, PSA 234.84, QED 0.12
Compound (SMILES): Cn1ncnc1[C@@H]1c2n[nH]c(=O)c3cc(F)cc(c23)N[C@H]1c1ccc(F)cc1
InChIKey: HWGQMRYQVZSGDQ-HOTGVXAUSA-N
Target: Protein mono-ADP-ribosyltransferase PARP15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N3
Assay: Inhibition of recombinant human His6-tagged PARP15 ADP-ribosyltransferase domain expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 47400 nM (pChEMBL 4.320000171661377)
Descriptors: MW 380.36, ALogP 2.63, HBA 6, HBD 2, PSA 88.49, QED 0.56
Compound (SMILES): Nc1nc2cc(-c3ccccc3)ccc2c(=O)n1C[C@@H]1CCCO1
InChIKey: WFUROAHWMBOUQI-HNNXBMFYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of CatD (unknown origin) preincubated for 30 mins followed by DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS substrate addition by FRET assay
Measurement: IC50 = 53400 nM (pChEMBL 4.269999980926514)
Descriptors: MW 321.38, ALogP 2.82, HBA 5, HBD 1, PSA 70.14, QED 0.81
Compound (SMILES): Nc1nc2cc(-c3ccccc3)ccc2c(=O)n1C[C@@H]1CC[C@H](c2ccccc2)O1
InChIKey: ZFQQCJCOZGMLDR-NZQKXSOJSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibition of Plasmodium falciparum plasmepsin 1 preincubated for 30 mins followed by DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS substrate addition by FRET assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 397.48, ALogP 4.57, HBA 5, HBD 1, PSA 70.14, QED 0.55
Compound (SMILES): Nc1nc2cc(-c3ccccc3)ccc2c(=O)n1C[C@@H]1CC[C@@H](c2ccccc2)O1
InChIKey: ZFQQCJCOZGMLDR-REWPJTCUSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of CatD (unknown origin) preincubated for 30 mins followed by DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS substrate addition by FRET assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 397.48, ALogP 4.57, HBA 5, HBD 1, PSA 70.14, QED 0.55
Compound (SMILES): Nc1nc2cc(-c3ccccc3)ccc2c(=O)n1C[C@H]1CC[C@@H](c2ccccc2)O1
InChIKey: ZFQQCJCOZGMLDR-OFNKIYASSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of CatD (unknown origin) preincubated for 30 mins followed by DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS substrate addition by FRET assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 397.48, ALogP 4.57, HBA 5, HBD 1, PSA 70.14, QED 0.55
Compound (SMILES): CC(C)[C@H]1CC[C@@H](Cn2c(N)nc3cc(-c4ccccc4)ccc3c2=O)O1
InChIKey: SVSLBCXWKJJSEH-FXAWDEMLSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of CatD (unknown origin) preincubated for 30 mins followed by DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS substrate addition by FRET assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 363.46, ALogP 3.85, HBA 5, HBD 1, PSA 70.14, QED 0.76
Compound (SMILES): Nc1nc2cc(-c3ccccc3)ccc2c(=O)n1C[C@@H]1CC[C@H](c2ccc3ccccc3c2)O1
InChIKey: GXRSTJMUWBFVLD-RPLLCQBOSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of CatD (unknown origin) preincubated for 30 mins followed by DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS substrate addition by FRET assay
Measurement: IC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 447.54, ALogP 5.72, HBA 5, HBD 1, PSA 70.14, QED 0.38
Compound (SMILES): Nc1nc2cc(-c3ccccc3)ccc2c(=O)n1CC1CCC2(CCCCC2)O1
InChIKey: WNLAJFLWNSAAJG-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of CatD (unknown origin) preincubated for 30 mins followed by DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS substrate addition by FRET assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 389.5, ALogP 4.53, HBA 5, HBD 1, PSA 70.14, QED 0.71
Compound (SMILES): CCCCc1ccc(-c2ccc3c(=O)n(C[C@@H]4CC[C@H](c5ccccc5)O4)c(N)nc3c2)cc1
InChIKey: AITYRGXUVZLLCM-RPLLCQBOSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of CatD (unknown origin) preincubated for 30 mins followed by DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS substrate addition by FRET assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 453.59, ALogP 5.91, HBA 5, HBD 1, PSA 70.14, QED 0.38
Compound (SMILES): CCCCCc1ccc(-c2ccc3c(=O)n(C[C@@H]4CC[C@H](c5ccccc5)O4)c(N)nc3c2)cc1
InChIKey: CFMJBMZVLYGUOI-LBNVMWSVSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of CatD (unknown origin) preincubated for 30 mins followed by DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS substrate addition by FRET assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 467.61, ALogP 6.3, HBA 5, HBD 1, PSA 70.14, QED 0.31