lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](CC(O)(c1ccccc1)c1ccccn1)C2
InChIKey: YTOAEGAXGGORPZ-SUNUQKROSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity against human M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 322.45, ALogP 3.58, HBA 3, HBD 1, PSA 36.36, QED 0.93
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](CC(O)(c1cccs1)c1cccs1)C2
InChIKey: ZWDDMBUPVUAOHG-QDMKHBRRSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity against human M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 333.52, ALogP 4.31, HBA 4, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): CCC(O)(C[C@H]1C[C@H]2CC[C@@H](C1)N2C)c1ccccc1
InChIKey: QLCVMIAFQMBVPR-RRAHESAUSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity against human M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 273.42, ALogP 3.55, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](C=C(c1ccccc1)c1ccccc1)C2.[Br-]
InChIKey: GHTUHTCNLCSPKL-UXDPJVGCSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity against human M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 318.48, ALogP 5.14, HBA 0, HBD 0, PSA 0, QED 0.69
Compound (SMILES): Cc1ccccc1C(O)(C[C@H]1C[C@H]2CC[C@@H](C1)[N+]2(C)C)c1ccccc1C.[Br-]
InChIKey: IXFMEOWLUAJCKR-XQJPQCLXSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity against human M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 364.55, ALogP 4.95, HBA 1, HBD 1, PSA 20.23, QED 0.76
Compound (SMILES): COc1ccccc1C(O)(C[C@H]1C[C@H]2CC[C@@H](C1)[N+]2(C)C)c1ccccc1OC.[Br-]
InChIKey: RKZSCLBPKOKXIU-XLMMQIPYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity against human M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.55, ALogP 4.35, HBA 3, HBD 1, PSA 38.69, QED 0.74
Compound (SMILES): C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](CC(O)(c1cccc(F)c1)c1cccc(F)c1)C2.[I-]
InChIKey: AMIGVCGDCCHKBG-JVUUFTDCSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity against human M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 372.48, ALogP 4.61, HBA 1, HBD 1, PSA 20.23, QED 0.78
Compound (SMILES): C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](CC(O)(c1cccc(Cl)c1)c1cccc(Cl)c1)C2.[I-]
InChIKey: GVPIZWSOAYBFHB-JVUUFTDCSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity against human M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 405.39, ALogP 5.64, HBA 1, HBD 1, PSA 20.23, QED 0.65
Compound (SMILES): COc1ccc(C(O)(C[C@H]2C[C@H]3CC[C@@H](C2)[N+]3(C)C)c2ccc(OC)cc2)cc1.[Br-]
InChIKey: NHLDYZYLWRLASL-UXDPJVGCSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity against human M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.55, ALogP 4.35, HBA 3, HBD 1, PSA 38.69, QED 0.74
Compound (SMILES): C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](CC(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1)C2.[I-]
InChIKey: VNQMCUQGJOXRFO-JVUUFTDCSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity against human M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 405.39, ALogP 5.64, HBA 1, HBD 1, PSA 20.23, QED 0.65
Compound (SMILES): Cc1c(F)cccc1C(O)(C[C@H]1C[C@H]2CC[C@@H](C1)[N+]2(C)C)c1cccc(F)c1C.[Br-]
InChIKey: KNSVMWRWDZXNMX-XLMMQIPYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity against human M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 400.53, ALogP 5.23, HBA 1, HBD 1, PSA 20.23, QED 0.7
Compound (SMILES): Cc1ccc(F)cc1C(O)(C[C@H]1C[C@H]2CC[C@@H](C1)[N+]2(C)C)c1cc(F)ccc1C.[Br-]
InChIKey: YXAIOBQXJXRRIU-UXDPJVGCSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity against human M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 400.53, ALogP 5.23, HBA 1, HBD 1, PSA 20.23, QED 0.7
Compound (SMILES): C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](CC(O)(c1cc(F)cc(F)c1)c1cc(F)cc(F)c1)C2.[Br-]
InChIKey: NKDNDPJSRKHLTQ-MLEGESEGSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity against human M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 408.46, ALogP 4.89, HBA 1, HBD 1, PSA 20.23, QED 0.56
Compound (SMILES): C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](CC(O)(c1ccc(F)c(F)c1)c1ccc(F)c(F)c1)C2.[Br-]
InChIKey: JIPHIAYJBAKVDF-CBROWBKPSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity against human M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 408.46, ALogP 4.89, HBA 1, HBD 1, PSA 20.23, QED 0.56
Compound (SMILES): C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](CC(C(N)=O)(c1ccccc1)c1ccccc1)C2.[I-]
InChIKey: SKVSWEQTIJTHFX-UXDPJVGCSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity against human M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 363.53, ALogP 3.87, HBA 1, HBD 1, PSA 43.09, QED 0.81
Compound (SMILES): C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](CC(O)(c1cccs1)c1cccs1)C2.[Br-]
InChIKey: VKVBLOMSVSKUIE-ZIGIEQIVSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity against human M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 348.56, ALogP 4.45, HBA 3, HBD 1, PSA 20.23, QED 0.81
Compound (SMILES): C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](CC(O)(c1ccsc1)c1ccsc1)C2.[I-]
InChIKey: FBNQFIVNCJFTPB-CBROWBKPSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity against human M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 348.56, ALogP 4.45, HBA 3, HBD 1, PSA 20.23, QED 0.81
Compound (SMILES): Cc1cc(C(O)(C[C@H]2C[C@H]3CC[C@@H](C2)[N+]3(C)C)c2csc(C)c2)cs1.[Br-]
InChIKey: DCLXBTYBEJHUKR-LOLVFPEOSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity against human M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 376.61, ALogP 5.07, HBA 3, HBD 1, PSA 20.23, QED 0.74
Compound (SMILES): C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](C=C(c1cccs1)c1cccs1)C2.[Br-]
InChIKey: BWOXSKDDWQTJRH-ZIGIEQIVSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity against human M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 330.54, ALogP 5.26, HBA 2, HBD 0, PSA 0, QED 0.67
Compound (SMILES): Cc1ccccc1C(=C[C@H]1C[C@H]2CC[C@@H](C1)[N+]2(C)C)c1ccccc1C.[Br-]
InChIKey: XQQJNQGIQPUNDW-XQJPQCLXSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity against human M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 346.54, ALogP 5.75, HBA 0, HBD 0, PSA 0, QED 0.62
Compound (SMILES): C[N+]1(C)[C@@H]2CCC[C@H]1C[C@@H](CC(O)(c1cccs1)c1cccs1)C2.[I-]
InChIKey: VTEBGQVQOOCNPJ-RNNWOUSISA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity against human M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 362.58, ALogP 4.84, HBA 3, HBD 1, PSA 20.23, QED 0.77
Compound (SMILES): Cc1ccccc1C(O)(C[C@H]1C[C@H]2CCC[C@@H](C1)[N+]2(C)C)c1ccccc1C.[I-]
InChIKey: MVZOBVHMXSHKRY-JCNHLJMTSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity against human M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 378.58, ALogP 5.34, HBA 1, HBD 1, PSA 20.23, QED 0.71
Compound (SMILES): C[N+]1(C)[C@@H]2CCC[C@H]1C[C@H](CC(O)(c1ccccc1)c1ccccc1)C2.[Br-]
InChIKey: OQWSNRLETNFLOU-ABHLOGGPSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity against human M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 350.53, ALogP 4.72, HBA 1, HBD 1, PSA 20.23, QED 0.79
Compound (SMILES): C[N+]1(C)[C@@H]2CCC[C@H]1C[C@H](C=C(c1cccs1)c1cccs1)C2.[Br-]
InChIKey: UKFNTLFRHBJXNS-ANGAXHOCSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity against human M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 344.57, ALogP 5.65, HBA 2, HBD 0, PSA 0, QED 0.63
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](CC(C(N)=O)(c1ccccc1)c1ccccc1)C2
InChIKey: VCNVEWKKXRXISC-ZHPFXUNLSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity against human M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 348.49, ALogP 3.72, HBA 2, HBD 1, PSA 46.33, QED 0.89
Compound (SMILES): COc1ccccc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccco1
InChIKey: CFSCHFKQAOMNAI-PHZGNYQRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8OH-DPAT from 5HT1A in rat brain cerebral cortex after 15 mins by scintillation counting
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 340.42, ALogP 3.21, HBA 4, HBD 1, PSA 54.71, QED 0.91
Compound (SMILES): COc1cccc(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccco2)c1OC
InChIKey: HKJYGPPOMQQLIZ-MUJYYYPQSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8OH-DPAT from 5HT1A in rat brain cerebral cortex after 15 mins by scintillation counting
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 370.45, ALogP 3.22, HBA 5, HBD 1, PSA 63.94, QED 0.85
Compound (SMILES): COc1ccc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccco2)c(OC)c1
InChIKey: GMOVHKOPYDCRKI-PHZGNYQRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8OH-DPAT from 5HT1A in rat brain cerebral cortex after 15 mins by scintillation counting
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 370.45, ALogP 3.22, HBA 5, HBD 1, PSA 63.94, QED 0.85
Compound (SMILES): COc1ccc(OC)c(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccco2)c1
InChIKey: IIBZGDZRQNVEKX-PHZGNYQRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8OH-DPAT from 5HT1A in rat brain cerebral cortex after 15 mins by scintillation counting
Measurement: Ki = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 370.45, ALogP 3.22, HBA 5, HBD 1, PSA 63.94, QED 0.85
Compound (SMILES): COc1ccc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccco2)cc1OC
InChIKey: FDPJUCRBSXQXFO-OSYLJGHBSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8OH-DPAT from 5HT1A in rat brain cerebral cortex after 15 mins by scintillation counting
Measurement: Ki = 57300 nM (pChEMBL 4.239999771118164)
Descriptors: MW 370.45, ALogP 3.22, HBA 5, HBD 1, PSA 63.94, QED 0.85
Compound (SMILES): COc1cc(OC)cc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccco2)c1
InChIKey: AZXKWXPHQAJYEW-OSYLJGHBSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8OH-DPAT from 5HT1A in rat brain cerebral cortex after 15 mins by scintillation counting
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 370.45, ALogP 3.22, HBA 5, HBD 1, PSA 63.94, QED 0.85
Compound (SMILES): COc1cc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccco2)cc(OC)c1OC
InChIKey: MYJZXJWVQVVYHK-OSYLJGHBSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8OH-DPAT from 5HT1A in rat brain cerebral cortex after 15 mins by scintillation counting
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 400.48, ALogP 3.23, HBA 6, HBD 1, PSA 73.17, QED 0.77
Compound (SMILES): COc1ccc(F)cc1C(=O)N[C@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccco1
InChIKey: SKJONSWSIFDKAN-MUJYYYPQSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8OH-DPAT from 5HT1A in rat brain cerebral cortex after 15 mins by scintillation counting
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 358.41, ALogP 3.35, HBA 4, HBD 1, PSA 54.71, QED 0.89
Compound (SMILES): COc1ccc(F)cc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccco1
InChIKey: SKJONSWSIFDKAN-PHZGNYQRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8OH-DPAT from 5HT1A in rat brain cerebral cortex after 15 mins by scintillation counting
Measurement: Ki = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 358.41, ALogP 3.35, HBA 4, HBD 1, PSA 54.71, QED 0.89
Compound (SMILES): COc1cc(C)c2nc3[nH]nc(C)c3c(CN3[C@@H]4CC[C@H]3C[C@@H](O)C4)c2c1
InChIKey: OOOQCFLLXODUKM-FICVDOATSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Displacement of [3H]cAMP from human recombinant PDE10A1 by competitive binding assay
Measurement: Ki = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 366.47, ALogP 3.22, HBA 5, HBD 2, PSA 74.27, QED 0.74
Compound (SMILES): COc1ccc(C2=[N+]3C(=Cc4c(C)c(CCC(=O)NCCCCCC(=O)NCCCn5nc(C(=O)N[C@@H]6C[C@H]7CCC[C@@H](C6)N7C)c6ccccc65)c(C)n4[B-]3(F)F)C=C2)cc1
InChIKey: CBHIMCIVCXZMRS-DNZQSCRFSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]granisetron from human 5HT3A expressed in HEK293 cells after 1 hr by scintillation counting
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 848.85
Compound (SMILES): CCN(CC)c1ccc2cc(C(=O)NCCCn3nc(C(=O)N[C@@H]4C[C@H]5CCC[C@@H](C4)N5C)c4ccccc43)c(=O)oc2c1
InChIKey: JCHBKINXCIYGSB-MPIKPJSNSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]granisetron from human 5HT3A expressed in HEK293 cells after 1 hr by scintillation counting
Measurement: Ki = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 598.75, ALogP 4.55, HBA 8, HBD 2, PSA 112.71, QED 0.2
Compound (SMILES): CN1[C@@H]2CCC[C@H]1C[C@H](NC(=O)c1nn(CCCNC(=S)Nc3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)c3ccccc13)C2
InChIKey: SDFVJNYZXNDMQD-PBROBROCSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]granisetron from human 5HT3A expressed in HEK293 cells after 1 hr by scintillation counting
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 744.87, ALogP 6.44, HBA 9, HBD 5, PSA 161.96, QED 0.06
Compound (SMILES): CCN(CC)c1ccc2cc(C(=O)NCCCCn3nc(C(=O)N[C@@H]4C[C@H]5CCC[C@@H](C4)N5C)c4ccccc43)c(=O)oc2c1
InChIKey: WEDXHKBFMNCGFH-PBROBROCSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]granisetron from human 5HT3A expressed in HEK293 cells after 1 hr by scintillation counting
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 612.77, ALogP 4.94, HBA 8, HBD 2, PSA 112.71, QED 0.18
Compound (SMILES): CN1[C@@H]2CCC[C@H]1C[C@H](NC(=O)c1nn(CCCCNC(=S)Nc3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)c3ccccc13)C2
InChIKey: MHNNUCFPEURPIX-OJXFFNQFSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]granisetron from human 5HT3A expressed in HEK293 cells after 1 hr by scintillation counting
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 758.9, ALogP 6.83, HBA 9, HBD 5, PSA 161.96, QED 0.06
Compound (SMILES): CCN(CC)c1ccc2cc(C(=O)NCCOCCOCCn3nc(C(=O)N[C@@H]4C[C@H]5CCC[C@@H](C4)N5C)c4ccccc43)c(=O)oc2c1
InChIKey: QSIGSEDSPXQCKE-CXAYTTCISA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]granisetron from human 5HT3A expressed in HEK293 cells after 1 hr by scintillation counting
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 672.83, ALogP 4.2, HBA 10, HBD 2, PSA 131.17, QED 0.14
Compound (SMILES): CN1[C@@H]2CCC[C@H]1C[C@H](NC(=O)c1nn(CCOCCOCCNC(=S)Nc3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)c3ccccc13)C2
InChIKey: MYXOSHHXRWCJCA-HNJRQWSBSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]granisetron from human 5HT3A expressed in HEK293 cells after 1 hr by scintillation counting
Measurement: Ki = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 818.95, ALogP 6.08, HBA 11, HBD 5, PSA 180.42, QED 0.05
Compound (SMILES): CN1[C@@H]2CCC[C@H]1C[C@H](NC(=O)c1nn(CCCNc3ccc([N+](=O)[O-])c4nonc34)c3ccccc13)C2
InChIKey: TXJVVQVHDLOBCQ-NNZMDNLPSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]granisetron from human 5HT3A expressed in HEK293 cells after 1 hr by scintillation counting
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 518.58, ALogP 3.73, HBA 10, HBD 2, PSA 144.25, QED 0.2
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)NCCCn3nc(C(=O)N[C@H]4C[C@H]5CCC[C@@H](C4)N5C)c4ccccc43)cccc12
InChIKey: XPDKHWGJPIAGSI-BKFWDETESA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]granisetron from human 5HT3A expressed in HEK293 cells after 1 hr by scintillation counting
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 588.78, ALogP 4.37, HBA 7, HBD 2, PSA 99.57, QED 0.28
Compound (SMILES): CC1=CC(C)=[N+]2C1=C(CCCOC(=O)CCCn1nc(C(=O)N[C@@H]3C[C@H]4CCC[C@@H](C3)N4C)c3ccccc31)c1c(C)cc(C)n1[B-]2(F)F
InChIKey: VMAWYVBPAWZAGD-HNJRQWSBSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]granisetron from human 5HT3A expressed in HEK293 cells after 1 hr by scintillation counting
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 672.63
Compound (SMILES): CCN(CC)c1ccc2cc(C(=O)NCCOc3cccc4c(C(=O)N[C@@H]5C[C@H]6CCC[C@@H](C5)N6C)nn(C)c34)c(=O)oc2c1
InChIKey: KKQAFQIZABQOOY-JOZNFPNDSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]granisetron from human 5HT3A expressed in HEK293 cells after 1 hr by scintillation counting
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 614.75, ALogP 4.08, HBA 9, HBD 2, PSA 121.94, QED 0.2
Compound (SMILES): CCN(CC)c1ccc2cc(C(=O)NCCCOc3cccc4c(C(=O)N[C@H]5C[C@H]6CCC[C@@H](C5)N6C)nn(C)c34)c(=O)oc2c1
InChIKey: STOPSEQYAMSLCO-QEIWAGNOSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]granisetron from human 5HT3A expressed in HEK293 cells after 1 hr by scintillation counting
Measurement: Ki = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 628.77, ALogP 4.47, HBA 9, HBD 2, PSA 121.94, QED 0.18
Compound (SMILES): CCN(CC)c1ccc2cc(C(=O)NCCOCCOCCOc3cccc4c(C(=O)N[C@@H]5C[C@H]6CCC[C@@H](C5)N6C)nn(C)c34)c(=O)oc2c1
InChIKey: BWUVAZMPSVZMLB-CXAYTTCISA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]granisetron from human 5HT3A expressed in HEK293 cells after 1 hr by scintillation counting
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 702.85, ALogP 4.11, HBA 11, HBD 2, PSA 140.4, QED 0.13
Compound (SMILES): CN1[C@@H]2CCC[C@H]1C[C@@H](NC(=O)c1nn(C)c3c(OCCOCCOCCNC(=S)Nc4ccc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)c4)cccc13)C2
InChIKey: KMQUSSWWYBEKHN-PKQPGRETSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]granisetron from human 5HT3A expressed in HEK293 cells after 1 hr by scintillation counting
Measurement: Ki = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 848.98, ALogP 6, HBA 12, HBD 5, PSA 189.65, QED 0.05
Compound (SMILES): CCOC(=O)N1C[C@H]2CC[C@@H](C1)[C@H]2NCCNC(=O)c1ccccc1
InChIKey: PFCSPMLKJFWOCM-FVQHAEBGSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor by calcium mobilization assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 345.44, ALogP 1.87, HBA 4, HBD 2, PSA 70.67, QED 0.77
Compound (SMILES): CCOC(=O)N1C[C@H]2CC[C@@H](C1)[C@H]2NCCNC(=O)c1ccccc1C
InChIKey: XJIDLLKCKDJEFK-VQFNDLOPSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 359.47, ALogP 2.18, HBA 4, HBD 2, PSA 70.67, QED 0.76
Compound (SMILES): CCOC(=O)N1C[C@H]2CC[C@@H](C1)[C@H]2NCCNC(=O)c1cccc(Cl)c1
InChIKey: VZBIHFDPWCGOCN-QLPKVWCKSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 379.89, ALogP 2.53, HBA 4, HBD 2, PSA 70.67, QED 0.74
Compound (SMILES): CCOC(=O)N1C[C@H]2CC[C@@H](C1)[C@H]2NCCNC(=O)c1cccc(OC)c1
InChIKey: LZSUQSRRWDFZNS-VQFNDLOPSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 375.47, ALogP 1.88, HBA 5, HBD 2, PSA 79.9, QED 0.71
Compound (SMILES): CCOC(=O)N1C[C@H]2CC[C@@H](C1)[C@H]2NCCNC(=O)c1cc(F)cc(F)c1
InChIKey: OFEVSBUPYRINBN-LAQFHYBYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 381.42, ALogP 2.15, HBA 4, HBD 2, PSA 70.67, QED 0.74
Compound (SMILES): CCOC(=O)N1C[C@H]2CC[C@@H](C1)[C@H]2NCCNC(=O)C1CCCCC1
InChIKey: GIEJJHIHMWBJJR-FVQHAEBGSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 351.49, ALogP 2.14, HBA 4, HBD 2, PSA 70.67, QED 0.72
Compound (SMILES): CCOC(=O)N1C[C@H]2CC[C@@H](C1)[C@H]2NCCNC(=O)N1CCCCC1
InChIKey: JWGGMQCQDQLLTO-ZSHCYNCHSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor
Measurement: EC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 352.48, ALogP 1.64, HBA 4, HBD 2, PSA 73.91, QED 0.74
Compound (SMILES): CCOC(=O)N1C[C@H]2CC[C@@H](C1)[C@H]2NCCNC(=O)C1CCCC1
InChIKey: PKCAOCAUNFEQJO-ZSHCYNCHSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 337.46, ALogP 1.75, HBA 4, HBD 2, PSA 70.67, QED 0.72
Compound (SMILES): CCOC(=O)N1C[C@H]2CC[C@@H](C1)[C@H]2NCCNC(=O)N1CCOCC1
InChIKey: PAKTZDPTWXBKQB-FICVDOATSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.45, ALogP 0.48, HBA 5, HBD 2, PSA 83.14, QED 0.7
Compound (SMILES): CCOC(=O)N1C[C@H]2CC[C@@H](C1)[C@H]2NCCNC(=O)c1cccs1
InChIKey: GONINSKKIDMHMG-NHAGDIPZSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 351.47, ALogP 1.93, HBA 5, HBD 2, PSA 70.67, QED 0.77
Compound (SMILES): CC[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2.[Br-]
InChIKey: OOJGLCRHZYMYKE-JUUNKEJTSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human muscarinic acetylcholine M3 receptor expressed in CHO cells assessed as inhibition of Ach-induced calcium mobilization by FLIPR analysis
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 359.54, ALogP 5.29, HBA 1, HBD 0, PSA 23.79, QED 0.67
Compound (SMILES): CCC[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2.[Br-]
InChIKey: HVCYVZFXLJNFAQ-XBLVWSOUSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human muscarinic acetylcholine M3 receptor expressed in CHO cells assessed as inhibition of Ach-induced calcium mobilization by FLIPR analysis
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 373.56, ALogP 5.68, HBA 1, HBD 0, PSA 23.79, QED 0.6
Compound (SMILES): C[N+]1(CC2CC2)[C@@H]2CC[C@H]1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2.[Br-]
InChIKey: XKRKFRNMCTYSTF-NYDKNSFHSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human muscarinic acetylcholine M3 receptor expressed in CHO cells assessed as inhibition of Ach-induced calcium mobilization by FLIPR analysis
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 385.58, ALogP 5.68, HBA 1, HBD 0, PSA 23.79, QED 0.59
Compound (SMILES): C[N+]1(CCO)[C@@H]2CC[C@H]1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2.[Br-]
InChIKey: PTQXFWGMBXUWMO-JUUNKEJTSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human muscarinic acetylcholine M3 receptor expressed in CHO cells assessed as inhibition of Ach-induced calcium mobilization by FLIPR analysis
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 375.54, ALogP 4.27, HBA 2, HBD 1, PSA 44.02, QED 0.77
Compound (SMILES): C=CC[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2.[I-]
InChIKey: SHVPEYKLIJETEN-XBLVWSOUSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human muscarinic acetylcholine M3 receptor expressed in CHO cells assessed as inhibition of Ach-induced calcium mobilization by FLIPR analysis
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 371.55, ALogP 5.46, HBA 1, HBD 0, PSA 23.79, QED 0.49
Compound (SMILES): COCC[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2.[Br-]
InChIKey: XGXIQQSOZRTCPQ-XBLVWSOUSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human muscarinic acetylcholine M3 receptor expressed in CHO cells assessed as inhibition of Ach-induced calcium mobilization by FLIPR analysis
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 389.56, ALogP 4.92, HBA 2, HBD 0, PSA 33.02, QED 0.63
Compound (SMILES): C[N+]1(CCCC#N)[C@@H]2CC[C@H]1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2.[Br-]
InChIKey: QGTUWNJUVNJZJF-HPQGXRIXSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human muscarinic acetylcholine M3 receptor expressed in CHO cells assessed as inhibition of Ach-induced calcium mobilization by FLIPR analysis
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 398.57, ALogP 5.58, HBA 2, HBD 0, PSA 47.58, QED 0.45
Compound (SMILES): C[N+]1(CC2CCCCC2)[C@@H]2CC[C@H]1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2.[Br-]
InChIKey: XLYWGZFAXXMCIH-LCQKPEITSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human muscarinic acetylcholine M3 receptor expressed in CHO cells assessed as inhibition of Ach-induced calcium mobilization by FLIPR analysis
Measurement: IC50 = 89.6 nM (pChEMBL 7.050000190734863)
Descriptors: MW 427.66, ALogP 6.85, HBA 1, HBD 0, PSA 23.79, QED 0.46
Compound (SMILES): C[N+]1(Cc2ccccc2)[C@@H]2CC[C@H]1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2.[Br-]
InChIKey: GEVMIHRCJZWWAG-LCQKPEITSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human muscarinic acetylcholine M3 receptor expressed in CHO cells assessed as inhibition of Ach-induced calcium mobilization by FLIPR analysis
Measurement: IC50 = 318 nM (pChEMBL 6.5)
Descriptors: MW 421.61, ALogP 6.47, HBA 1, HBD 0, PSA 23.79, QED 0.42
Compound (SMILES): C[N+]1(CCC2CCCCC2)[C@@H]2CC[C@H]1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2.[Br-]
InChIKey: JMIBSCMZPWSCFJ-PQVZWLMISA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human muscarinic acetylcholine M3 receptor expressed in CHO cells assessed as inhibition of Ach-induced calcium mobilization by FLIPR analysis
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 441.68, ALogP 7.24, HBA 1, HBD 0, PSA 23.79, QED 0.42
Compound (SMILES): C=CCCCC[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2.[Br-]
InChIKey: RUFDCRHFGITFQH-DLTGYTIASA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human muscarinic acetylcholine M3 receptor expressed in CHO cells assessed as inhibition of Ach-induced calcium mobilization by FLIPR analysis
Measurement: IC50 = 85.2 nM (pChEMBL 7.070000171661377)
Descriptors: MW 413.63, ALogP 6.63, HBA 1, HBD 0, PSA 23.79, QED 0.26
Compound (SMILES): COCCOCC[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2.[Br-]
InChIKey: POAPXOLGFOVXQS-NLUMPWKBSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human muscarinic acetylcholine M3 receptor expressed in CHO cells assessed as inhibition of Ach-induced calcium mobilization by FLIPR analysis
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 433.62, ALogP 4.94, HBA 3, HBD 0, PSA 42.25, QED 0.39
Compound (SMILES): CCCCCCCCCCCC[N+]1(C)[C@@H]2CC[C@H]1C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)C2.[Br-]
InChIKey: FEBODYDOLOXAGQ-GIVLHMTPSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human muscarinic acetylcholine M3 receptor expressed in CHO cells assessed as inhibition of Ach-induced calcium mobilization by FLIPR analysis
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 499.81, ALogP 9.19, HBA 1, HBD 0, PSA 23.79, QED 0.18
Compound (SMILES): CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1C[C@@H](Oc1ncnc(Nc3ccc(S(C)(=O)=O)cc3F)c1[N+](=O)[O-])C2
InChIKey: CUVZAJHHFOUFRH-FICVDOATSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 transfected in HEK293 cells assessed as concentration for 50 % cAMP stimulation of oleylethanolamine
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 537.57, ALogP 3.98, HBA 10, HBD 1, PSA 153.86, QED 0.42
Compound (SMILES): CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1C[C@@H](Oc1ncnc(Nc3ccc(S(C)(=O)=O)cc3)c1[N+](=O)[O-])C2
InChIKey: MWXSWPJHOYXOHF-FVQHAEBGSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 transfected in HEK293 cells assessed as concentration for 50 % cAMP stimulation of oleylethanolamine
Measurement: EC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 519.58, ALogP 3.84, HBA 10, HBD 1, PSA 153.86, QED 0.44
Compound (SMILES): CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1C[C@@H](CNc1ncnc(Nc3ccc(S(C)(=O)=O)cc3F)c1[N+](=O)[O-])C2
InChIKey: NSVMLZOLRAILQD-MUJYYYPQSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 transfected in HEK293 cells assessed as concentration for 50 % cAMP stimulation of oleylethanolamine
Measurement: EC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 550.61, ALogP 4.26, HBA 10, HBD 2, PSA 156.66, QED 0.38
Compound (SMILES): CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1C[C@@H](CNc1ncnc(Nc3ccc(S(C)(=O)=O)cc3)c1[N+](=O)[O-])C2
InChIKey: PLILOTGLZKBWAX-VBUUOAMHSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 transfected in HEK293 cells assessed as concentration for 50 % cAMP stimulation of oleylethanolamine
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 532.62, ALogP 4.12, HBA 10, HBD 2, PSA 156.66, QED 0.39
Compound (SMILES): CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1C[C@H](Nc1ncnc(Nc3ccc(S(C)(=O)=O)cc3F)c1[N+](=O)[O-])C2
InChIKey: AJTCMLMKPYAVBB-QKDCVEJESA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 transfected in HEK293 cells assessed as concentration for 50 % cAMP stimulation of oleylethanolamine
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 536.59, ALogP 4.01, HBA 10, HBD 2, PSA 156.66, QED 0.41
Compound (SMILES): CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1C[C@H](Nc1ncnc(Nc3ccc(S(C)(=O)=O)cc3)c1[N+](=O)[O-])C2
InChIKey: IAPZCCMSLGUWJE-OSYLJGHBSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 transfected in HEK293 cells assessed as concentration for 50 % cAMP stimulation of oleylethanolamine
Measurement: EC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 518.6, ALogP 3.87, HBA 10, HBD 2, PSA 156.66, QED 0.42
Compound (SMILES): Cc1nc2ccccc2n1[C@H]1C[C@H]2CC[C@@H](C1)N2CCCC1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1
InChIKey: WFKINWNQILYNCH-WLNZHLEZSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1beta from human CCR5 expressed in CHO cells
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 542.77, ALogP 7.26, HBA 5, HBD 0, PSA 50.6, QED 0.33
Compound (SMILES): Cc1nc2ccccc2n1[C@@H]1C[C@H]2CC[C@@H](C1)N2CCCC1(c2ccc(Cl)c(Cl)c2)CCN(C(=O)OC(C)(C)C)CC1
InChIKey: FIRZNJXYNWMNLA-LGKQTMLJSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1beta from human CCR5 expressed in CHO cells
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 611.66, ALogP 8.57, HBA 5, HBD 0, PSA 50.6, QED 0.28
Compound (SMILES): Cc1nc2ccccc2n1[C@@H]1C[C@H]2CC[C@@H](C1)N2CCCC1(c2ccccc2)CCN(C(=O)c2ccco2)CC1
InChIKey: IUXJXLMGFCINNP-PKQPGRETSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1beta from human CCR5 expressed in CHO cells
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 536.72, ALogP 6.76, HBA 5, HBD 0, PSA 54.51, QED 0.26
Compound (SMILES): Cc1nc2ccccc2n1[C@@H]1C[C@H]2CC[C@@H](C1)N2CCCC1(c2ccccc2)CCN(C(=O)c2ccccc2)CC1
InChIKey: WWGGKYRBPACAIT-GRJQRVBMSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1beta from human CCR5 expressed in CHO cells
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 546.76, ALogP 7.17, HBA 4, HBD 0, PSA 41.37, QED 0.25
Compound (SMILES): Cc1nc2ccccc2n1[C@@H]1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1
InChIKey: CWWCVNHXIZBXTP-OUOZDZGXSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1beta from human CCR5 expressed in CHO cells
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 528.74, ALogP 6.87, HBA 5, HBD 0, PSA 50.6, QED 0.36
Compound (SMILES): Cc1nc2ccccc2n1[C@@H]1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccccc2)CCN(C(=O)c2ccccc2)CC1
InChIKey: BMQGIPHCTZAMMW-CSSKISATSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1beta from human CCR5 expressed in CHO cells
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 532.73, ALogP 6.78, HBA 4, HBD 0, PSA 41.37, QED 0.27
Compound (SMILES): Cc1nc2ccccc2n1[C@@H]1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccccc2)CCN(C(=O)OCc2ccccc2)CC1
InChIKey: MRVLFWHAHZIKHJ-GRJQRVBMSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1beta from human CCR5 expressed in CHO cells
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 562.76, ALogP 7.27, HBA 5, HBD 0, PSA 50.6, QED 0.24
Compound (SMILES): Cc1nc2ccccc2n1[C@@H]1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccccc2)CCN(C(=O)C2CCCC2)CC1
InChIKey: GQPFEFJTOGPMSY-RLPLKTQASA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1beta from human CCR5 expressed in CHO cells
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 524.75, ALogP 6.65, HBA 4, HBD 0, PSA 41.37, QED 0.36
Compound (SMILES): Cc1nc2ccccc2n1[C@H]1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccc(Cl)c(Cl)c2)CCN(C(=O)c2ccccc2)CC1
InChIKey: DOGFRBKPJABURT-WLNZHLEZSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1beta from human CCR5 expressed in CHO cells
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 601.62, ALogP 8.08, HBA 4, HBD 0, PSA 41.37, QED 0.22
Compound (SMILES): Cc1nc2ccccc2n1[C@H]1C[C@H]2CC[C@@H](C1)N2CCC1(c2cccc(Cl)c2)CCN(C(=O)c2ccccc2)CC1
InChIKey: DMPWIWPBMBPTAD-YHTXFFTCSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1beta from human CCR5 expressed in CHO cells
Measurement: IC50 = 5.248 nM (pChEMBL 8.279999732971191)
Descriptors: MW 567.18, ALogP 7.43, HBA 4, HBD 0, PSA 41.37, QED 0.24
Compound (SMILES): Cc1nc2ccccc2n1[C@H]1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccc(Cl)c(Cl)c2)CCN(C(=O)C(C)(C)C)CC1
InChIKey: WBMRGUYVKHMYAF-GPOLMCQNSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1beta from human CCR5 expressed in CHO cells
Measurement: IC50 = 7.244 nM (pChEMBL 8.140000343322754)
Descriptors: MW 581.63, ALogP 7.82, HBA 4, HBD 0, PSA 41.37, QED 0.31
Compound (SMILES): Cc1nc2ccccc2n1[C@H]1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccc(Cl)c(Cl)c2)CCN(C(=O)OC(C)(C)C)CC1
InChIKey: OYKWKRULMOLOFA-GPOLMCQNSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1beta from human CCR5 expressed in CHO cells
Measurement: IC50 = 29.51 nM (pChEMBL 7.53000020980835)
Descriptors: MW 597.63, ALogP 8.18, HBA 5, HBD 0, PSA 50.6, QED 0.3
Compound (SMILES): Cc1nc2ccccc2n1[C@H]1C[C@H]2CC[C@@H](C1)N2CCC1(c2cccc(Cl)c2)CCN(C(=O)C(C)(C)C)CC1
InChIKey: USAXVIXBYKTAEI-KUMHGWDASA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1beta from human CCR5 expressed in CHO cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 547.19, ALogP 7.16, HBA 4, HBD 0, PSA 41.37, QED 0.34
Compound (SMILES): Cc1nc2ccccc2n1[C@H]1C[C@H]2CC[C@@H](C1)N2CCC1(c2cccc(Cl)c2)CCN(C(=O)OC(C)(C)C)CC1
InChIKey: QXTAYJOITNMSIV-KUMHGWDASA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1beta from human CCR5 expressed in CHO cells
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 563.19, ALogP 7.53, HBA 5, HBD 0, PSA 50.6, QED 0.32
Compound (SMILES): Cc1nc2ccccc2n1[C@H]1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccc(Cl)c(Cl)c2)CCN(C(=O)OC(C)(C)C)C1
InChIKey: ICSKIEUWVASLGU-IEFHVLFYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1beta from human CCR5 expressed in CHO cells
Measurement: IC50 = 776.25 nM (pChEMBL 6.110000133514404)
Descriptors: MW 583.6, ALogP 7.79, HBA 5, HBD 0, PSA 50.6, QED 0.31
Compound (SMILES): O[C@]1(c2ccc(Cl)cc2)C[C@H]2CC[C@@H](C1)N2Cc1c[nH]c2ccccc12
InChIKey: AXPWNFAVTPIWHV-HATOLVCRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 33.4 nM (pChEMBL 7.480000019073486)
Descriptors: MW 366.89, ALogP 4.84, HBA 2, HBD 2, PSA 39.26, QED 0.7
Compound (SMILES): O[C@@]1(c2ccc(Cl)c(Cl)c2)C[C@H]2CC[C@@H](C1)N2Cc1c[nH]c2ccccc12
InChIKey: GZFSOKPLNMYPCE-YPGOJHLTSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 35.3 nM (pChEMBL 7.449999809265137)
Descriptors: MW 401.34, ALogP 5.49, HBA 2, HBD 2, PSA 39.26, QED 0.61
Compound (SMILES): O[C@@]1(c2cccc(Cl)c2Cl)C[C@H]2CC[C@@H](C1)N2Cc1c[nH]c2ccccc12
InChIKey: UTSZTPIAGJECRH-BRLLKYFNSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 545 nM (pChEMBL 6.260000228881836)
Descriptors: MW 401.34, ALogP 5.49, HBA 2, HBD 2, PSA 39.26, QED 0.61
Compound (SMILES): O[C@@]1(c2ccc(F)cc2)C[C@H]2CC[C@@H](C1)N2Cc1c[nH]c2ccccc12
InChIKey: LEBXHMQTGORPIS-NGRWLJPCSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 41.4 nM (pChEMBL 7.380000114440918)
Descriptors: MW 350.44, ALogP 4.32, HBA 2, HBD 2, PSA 39.26, QED 0.74
Compound (SMILES): O[C@@]1(c2ccc3ccccc3c2)C[C@H]2CC[C@@H](C1)N2Cc1c[nH]c2ccccc12
InChIKey: YJKBKDOYRHHENB-QXSURTEESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 382.51, ALogP 5.34, HBA 2, HBD 2, PSA 39.26, QED 0.5
Compound (SMILES): COc1ccccc1[C@]1(O)C[C@H]2CC[C@@H](C1)N2Cc1c[nH]c2ccccc12
InChIKey: JPSSDJSKUUWHMS-CYGODWOOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 362.47, ALogP 4.19, HBA 3, HBD 2, PSA 48.49, QED 0.73
Compound (SMILES): CSc1ccc([C@]2(O)C[C@H]3CC[C@@H](C2)N3Cc2c[nH]c3ccccc23)cc1
InChIKey: VZZGBKXBBHQYML-MOJGAOKDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 565 nM (pChEMBL 6.25)
Descriptors: MW 378.54, ALogP 4.9, HBA 3, HBD 2, PSA 39.26, QED 0.63
Compound (SMILES): O[C@@]1(c2ccc(Cl)cc2)C[C@H]2CC[C@@H](C1)N2Cc1n[nH]c2ccccc12
InChIKey: IHAPBZBYXJKWJA-LFUKPOHLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 367.88, ALogP 4.23, HBA 3, HBD 2, PSA 52.15, QED 0.73
Compound (SMILES): COc1ccc2[nH]cc(CN3[C@@H]4CC[C@H]3C[C@](O)(c3ccc(Cl)cc3)C4)c2c1
InChIKey: HFZAKKDYDONOQJ-MOJGAOKDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 39.4 nM (pChEMBL 7.409999847412109)
Descriptors: MW 396.92, ALogP 4.84, HBA 3, HBD 2, PSA 48.49, QED 0.66
Compound (SMILES): COc1ccc2[nH]cc(CN3[C@@H]4CC[C@H]3C[C@](O)(c3ccc(SC)cc3)C4)c2c1
InChIKey: KNKGKWINGHKSAD-HROJSSOGSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 554 nM (pChEMBL 6.260000228881836)
Descriptors: MW 408.57, ALogP 4.91, HBA 4, HBD 2, PSA 48.49, QED 0.59
Compound (SMILES): O[C@@]1(c2ccc(Cl)cc2)C[C@H]2CC[C@@H](C1)N2Cc1csc2ccccc12
InChIKey: PRWXOHHRHWZNOG-NGRWLJPCSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 383.94, ALogP 5.57, HBA 3, HBD 1, PSA 23.47, QED 0.64
Compound (SMILES): O[C@@]1(c2ccc(Cl)c(Cl)c2)C[C@H]2CC[C@@H](C1)N2Cc1csc2ccccc12
InChIKey: VFPMJQLPEIDGKV-YPGOJHLTSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 29.8 nM (pChEMBL 7.53000020980835)
Descriptors: MW 418.39, ALogP 6.22, HBA 3, HBD 1, PSA 23.47, QED 0.55
Compound (SMILES): O[C@@]1(c2cccc(Cl)c2Cl)C[C@H]2CC[C@@H](C1)N2Cc1csc2ccccc12
InChIKey: MTASNPVDMSIQLV-BRLLKYFNSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 418.39, ALogP 6.22, HBA 3, HBD 1, PSA 23.47, QED 0.55
Compound (SMILES): O[C@@]1(c2ccc(Cl)cc2)C[C@H]2CC[C@@H](C1)N2Cc1coc2ccccc12
InChIKey: CNNRPXDUHKLPGW-NGRWLJPCSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 1.06 nM (pChEMBL 8.970000267028809)
Descriptors: MW 367.88, ALogP 5.1, HBA 3, HBD 1, PSA 36.61, QED 0.7