lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H](O)[C@@H](CO)NC(=O)[C@@H]1C/C=C/C[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2cc3ccccc3[nH]2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1
InChIKey: WONGGRZRHAXATC-OAGVYRHSSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-[LTT] SIRF-28 from human SST2 receptor expressed in human CCL39 cells by autoradiography
Measurement: IC50 = 355.5 nM (pChEMBL 6.449999809265137)
Descriptors: MW 1043.24
Compound (SMILES): C[C@@H](O)[C@@H](CO)NC(=O)[C@@H]1C/C=C\C[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2cc3ccccc3[nH]2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1
InChIKey: WONGGRZRHAXATC-CCUOWPAZSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-[LTT] SIRF-28 from human SST2 receptor expressed in human CCL39 cells by autoradiography
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 1043.24
Compound (SMILES): C[C@@H](O)[C@@H](CO)NC(=O)[C@@H]1C/C=C\C[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N[C@H](Cc2cc3ccccc3[nH]2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(OC(=O)c3ccccc3)cc2)C(=O)N1
InChIKey: JYKMELCLGQMDDG-OJKZWRJASA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-[LTT] SIRF-28 from human SST2 receptor expressed in human CCL39 cells by autoradiography
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 1197.4
Compound (SMILES): c1ccc(Cn2nnnc2C(c2ccc(-n3cncn3)cc2)N2CCCN(C3CCC3)CC2)cc1
InChIKey: IFFHPDKLLFCYAG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Antagonist activity at rat histamine H3 receptor
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 469.6, ALogP 2.95, HBA 9, HBD 0, PSA 80.79, QED 0.41
Compound (SMILES): c1ccc(Cn2nnnc2C(c2ccc(Cn3cncn3)cc2)N2CCCN(C3CCC3)CC2)cc1
InChIKey: SVBRTHGICYDAAN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Antagonist activity at rat histamine H3 receptor
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 483.62, ALogP 3.01, HBA 9, HBD 0, PSA 80.79, QED 0.38
Compound (SMILES): c1ccc(Cn2nnnc2C(c2ccc3occc3c2)N2CCCN(C3CCC3)CC2)cc1
InChIKey: HUDWMNWXZIMODJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Antagonist activity at rat histamine H3 receptor
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 442.57, ALogP 4.12, HBA 7, HBD 0, PSA 63.22, QED 0.45
Compound (SMILES): Clc1ccc(-c2c(Cn3cncn3)c(-c3nnc(C4(c5ccc(Cl)cc5)CC4)s3)nn2-c2ccccc2Cl)cc1
InChIKey: HEQBRNRPSZETFB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human CB2 receptor expressed in CHO-K1 cells after 1 hr by liquid scintillation counting
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 604.95, ALogP 7.74, HBA 8, HBD 0, PSA 74.31, QED 0.19
Compound (SMILES): CC(C)(C)c1nnc(-c2nn(-c3ccccc3Cl)c(-c3ccc(Br)cc3)c2Cn2cncn2)s1
InChIKey: OVNVZWSCIAIPJL-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes after 30 mins
Measurement: IC50 > 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 554.91, ALogP 6.41, HBA 8, HBD 0, PSA 74.31, QED 0.25
Compound (SMILES): FC(F)(F)C1(c2nnc(-c3nn(-c4ccccc4Cl)c(-c4ccc(Br)cc4)c3Cn3cncn3)s2)CC1
InChIKey: GBSPUQPJFMNDMX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human CB2 receptor expressed in CHO-K1 cells after 1 hr by liquid scintillation counting
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 606.86, ALogP 6.71, HBA 8, HBD 0, PSA 74.31, QED 0.21
Compound (SMILES): CC(C)NC(=O)Cn1c(-c2cccc(Cl)c2)cn2cc(OCCCN3CCCCC3)cc2c1=O
InChIKey: LKTNUBYKRRIGJO-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at vasopressin 1a receptor
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 485.03, ALogP 4.2, HBA 6, HBD 1, PSA 67.98, QED 0.46
Compound (SMILES): CC(C)NC(=O)Cn1c(-c2cccc(Cl)c2)cn2nc(OCCCN3CCCCC3)cc2c1=O
InChIKey: RBBMWSPNPSCSOC-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at vasopressin 1a receptor
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 486.02, ALogP 3.6, HBA 7, HBD 1, PSA 80.87, QED 0.47
Compound (SMILES): CC(=O)NC(C)COc1ccccc1
InChIKey: RDVYHNJKFJYPLN-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125I]iodomelatonin from human cloned MT1 receptor expressed in rat NIH3T3 cells after 90 mins
Measurement: Ki = 12022.64 nM (pChEMBL 4.920000076293945)
Descriptors: MW 193.25, ALogP 1.59, HBA 2, HBD 1, PSA 38.33, QED 0.79
Compound (SMILES): CC(=O)N[C@H](C)COc1ccccc1
InChIKey: RDVYHNJKFJYPLN-SECBINFHSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125I]iodomelatonin from human cloned MT1 receptor expressed in rat NIH3T3 cells after 90 mins
Measurement: Ki = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 193.25, ALogP 1.59, HBA 2, HBD 1, PSA 38.33, QED 0.79
Compound (SMILES): CC(=O)N[C@@H](C)COc1ccccc1
InChIKey: RDVYHNJKFJYPLN-VIFPVBQESA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125I]iodomelatonin from human cloned MT1 receptor expressed in rat NIH3T3 cells after 90 mins
Measurement: Ki = 20892.96 nM (pChEMBL 4.679999828338623)
Descriptors: MW 193.25, ALogP 1.59, HBA 2, HBD 1, PSA 38.33, QED 0.79
Compound (SMILES): COc1cccc(OCC(C)NC(C)=O)c1
InChIKey: BRRIQEQFTZEKLI-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125I]iodomelatonin from human cloned MT1 receptor expressed in rat NIH3T3 cells after 90 mins
Measurement: Ki = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 223.27, ALogP 1.6, HBA 3, HBD 1, PSA 47.56, QED 0.82
Compound (SMILES): COc1cccc(OC[C@@H](C)NC(C)=O)c1
InChIKey: BRRIQEQFTZEKLI-SECBINFHSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125I]iodomelatonin from human cloned MT1 receptor expressed in rat NIH3T3 cells after 90 mins
Measurement: Ki = 36307.81 nM (pChEMBL 4.440000057220459)
Descriptors: MW 223.27, ALogP 1.6, HBA 3, HBD 1, PSA 47.56, QED 0.82
Compound (SMILES): COc1cccc(OC[C@H](C)NC(C)=O)c1
InChIKey: BRRIQEQFTZEKLI-VIFPVBQESA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125I]iodomelatonin from human cloned MT1 receptor expressed in rat NIH3T3 cells after 90 mins
Measurement: Ki = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 223.27, ALogP 1.6, HBA 3, HBD 1, PSA 47.56, QED 0.82
Compound (SMILES): COc1cccc(SCC(C)NC(C)=O)c1
InChIKey: BTZZPTZDAHOEMB-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125I]iodomelatonin from human cloned MT1 receptor expressed in rat NIH3T3 cells after 90 mins
Measurement: Ki = 12022.64 nM (pChEMBL 4.920000076293945)
Descriptors: MW 239.34, ALogP 2.31, HBA 3, HBD 1, PSA 38.33, QED 0.8
Compound (SMILES): COc1cccc(SC[C@@H](C)NC(C)=O)c1
InChIKey: BTZZPTZDAHOEMB-SECBINFHSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125I]iodomelatonin from human cloned MT1 receptor expressed in rat NIH3T3 cells after 90 mins
Measurement: Ki = 11481.54 nM (pChEMBL 4.940000057220459)
Descriptors: MW 239.34, ALogP 2.31, HBA 3, HBD 1, PSA 38.33, QED 0.8
Compound (SMILES): COc1cccc(SC[C@H](C)NC(C)=O)c1
InChIKey: BTZZPTZDAHOEMB-VIFPVBQESA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125I]iodomelatonin from human cloned MT1 receptor expressed in rat NIH3T3 cells after 90 mins
Measurement: Ki = 478.63 nM (pChEMBL 6.320000171661377)
Descriptors: MW 239.34, ALogP 2.31, HBA 3, HBD 1, PSA 38.33, QED 0.8
Compound (SMILES): FC(F)(F)C1(c2nnc(-c3nn(-c4ccccc4Cl)c(-c4ccc(Br)cc4)c3Cn3cncn3)s2)CCC1
InChIKey: SFTBPHUNHQDXPU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human CB2 receptor expressed in CHO-K1 cells after 1 hr by liquid scintillation counting
Measurement: IC50 = 73.6 nM (pChEMBL 7.130000114440918)
Descriptors: MW 620.89, ALogP 7.1, HBA 8, HBD 0, PSA 74.31, QED 0.2
Compound (SMILES): FC(F)(F)c1ccccc1-n1nc(-c2nnc(C3(C(F)(F)F)CCC3)s2)c(Cn2cncn2)c1-c1ccc(Br)cc1
InChIKey: ZBOHSYQKKYWMMM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human CB2 receptor expressed in CHO-K1 cells after 1 hr by liquid scintillation counting
Measurement: IC50 = 27.6 nM (pChEMBL 7.559999942779541)
Descriptors: MW 654.44, ALogP 7.46, HBA 8, HBD 0, PSA 74.31, QED 0.18
Compound (SMILES): CC(=O)NC(C)CSc1ccccc1
InChIKey: DCKGVDQXKBHNLI-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125I]iodomelatonin from human cloned MT1 receptor expressed in rat NIH3T3 cells after 90 mins
Measurement: Ki = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 209.31, ALogP 2.3, HBA 2, HBD 1, PSA 29.1, QED 0.77
Compound (SMILES): CC(=O)N[C@H](C)CSc1ccccc1
InChIKey: DCKGVDQXKBHNLI-SECBINFHSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125I]iodomelatonin from human cloned MT1 receptor expressed in rat NIH3T3 cells after 90 mins
Measurement: Ki = 74131.02 nM (pChEMBL 4.130000114440918)
Descriptors: MW 209.31, ALogP 2.3, HBA 2, HBD 1, PSA 29.1, QED 0.77
Compound (SMILES): CC(=O)N[C@@H](C)CSc1ccccc1
InChIKey: DCKGVDQXKBHNLI-VIFPVBQESA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125I]iodomelatonin from human cloned MT1 receptor expressed in rat NIH3T3 cells after 90 mins
Measurement: Ki = 3715.35 nM (pChEMBL 5.429999828338623)
Descriptors: MW 209.31, ALogP 2.3, HBA 2, HBD 1, PSA 29.1, QED 0.77
Compound (SMILES): COc1ccc(/C=C/C(=O)OCC(=O)NCc2ccco2)cc1OC
InChIKey: UHPXVJSRPCHXBM-SOFGYWHQSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 345.35, ALogP 2.17, HBA 6, HBD 1, PSA 87, QED 0.58
Compound (SMILES): CC(C)NC(=O)Cn1c(-c2ccc(F)c(C(F)(F)F)c2)cn2nc(OCCCN3CCCCC3)cc2c1=O
InChIKey: HSGKWJPZSGUDTI-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at vasopressin 1a receptor
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 537.56, ALogP 4.1, HBA 7, HBD 1, PSA 80.87, QED 0.33
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)NCc1ccccc1
InChIKey: QHXGFOCPQQADIF-KTKRTIGZSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse sEH expressed in baculovirus expression system using MNPC as substrate by fluorescence-based assay
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 371.61, ALogP 7.34, HBA 1, HBD 1, PSA 29.1, QED 0.23
Compound (SMILES): O=C(C1CC(=O)N(C2CCCC2)C1)N1CCC(Cc2ccccc2)CC1
InChIKey: WGALQFCQUXNMQY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 354.49, ALogP 3.26, HBA 2, HBD 0, PSA 40.62, QED 0.83
Compound (SMILES): CCCCCC1=NN(C(=O)N[C@H]2C[C@H]3CC[C@]2(C)C3(C)C)CC1c1ccccc1
InChIKey: IDSPEHCJMMOLCS-WFQLQBQDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHO cells assessed as effect on CP-55940 induced PLA2 activation by [3H]arachidonic acid release assay
Measurement: EC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 395.59, ALogP 5.95, HBA 2, HBD 1, PSA 44.7, QED 0.59
Compound (SMILES): CCCCC1=NN(C(=O)NC(C)(C)c2ccccc2)CC1c1ccccc1
InChIKey: FPHRJFSIJGQNMS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHO cells assessed as effect on CP-55940 induced PLA2 activation by [3H]arachidonic acid release assay
Measurement: EC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 363.51, ALogP 5.28, HBA 2, HBD 1, PSA 44.7, QED 0.75
Compound (SMILES): CCCCC1=NN(C(=O)NC(C)(C)c2ccc(F)cc2)CC1c1cccc(F)c1
InChIKey: IMCVTIXYEXGOHH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHO cells assessed as effect on CP-55940 induced PLA2 activation by [3H]arachidonic acid release assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 399.49, ALogP 5.56, HBA 2, HBD 1, PSA 44.7, QED 0.68
Compound (SMILES): CCCCC1=NN(C(=O)NC(C)(C)c2ccc(F)cc2)CC1c1ccccc1F
InChIKey: PUJGHPNAKVHGMH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHO cells assessed as effect on CP-55940 induced PLA2 activation by [3H]arachidonic acid release assay
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 399.49, ALogP 5.56, HBA 2, HBD 1, PSA 44.7, QED 0.68
Compound (SMILES): CCCCC1=NN(C(=O)NC(C)(C)c2ccccc2)CC1c1ccsc1
InChIKey: HWMVECSQTJCMEI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHO cells assessed as effect on CP-55940 induced PLA2 activation by [3H]arachidonic acid release assay
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 369.53, ALogP 5.34, HBA 3, HBD 1, PSA 44.7, QED 0.73
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)Cc2ccc([C@]34CNC[C@H]3C4)cc2)cc1
InChIKey: VYMPWSGDTBOYFF-CTNGQTDRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor by GTPgammaS binding assay
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 355.5, ALogP 3.64, HBA 3, HBD 1, PSA 46.17, QED 0.89
Compound (SMILES): CN(c1ccc([C@]23CNC[C@H]2C3)cc1)S(=O)(=O)c1ccccc1
InChIKey: KATDCUORFQOJBY-QAPCUYQASA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor by GTPgammaS binding assay
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 328.44, ALogP 2.37, HBA 3, HBD 1, PSA 49.41, QED 0.94
Compound (SMILES): CC(C)c1ccc(CS(=O)(=O)c2ccc([C@]34CNC[C@H]3C4)cc2)cc1
InChIKey: BZKAUGWCSKECDP-CTNGQTDRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor by GTPgammaS binding assay
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 355.5, ALogP 3.64, HBA 3, HBD 1, PSA 46.17, QED 0.89
Compound (SMILES): CCCCc1ccc(S(=O)(=O)Nc2ccc([C@]34CNC[C@H]3C4)cc2)cc1
InChIKey: NZOQVGKUAPXCFT-NQIIRXRSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor by GTPgammaS binding assay
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 370.52, ALogP 3.69, HBA 3, HBD 2, PSA 58.2, QED 0.78
Compound (SMILES): CCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc([C@]34CNC[C@H]3C4)cc2)cc1
InChIKey: PFWVQEFSAUYDCS-GCJKJVERSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor by GTPgammaS binding assay
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 384.55, ALogP 4.04, HBA 3, HBD 2, PSA 58.2, QED 0.79
Compound (SMILES): COc1ccccc1N1CCN(CCCCNc2ccccn2)CC1
InChIKey: BYOLGTZWXRPJPY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2S receptor expressed in HEK293 cells
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 340.47, ALogP 3.1, HBA 5, HBD 1, PSA 40.63, QED 0.75
Compound (SMILES): Clc1cccc(N2CCN(CCCCNc3ccccn3)CC2)c1Cl
InChIKey: HGJYUXFMUSKRHL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2S receptor expressed in HEK293 cells
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 379.33, ALogP 4.4, HBA 4, HBD 1, PSA 31.4, QED 0.72
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(CCCCNc3ccccn3)CC2)c1
InChIKey: OUUMIQPKQSKHBW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2S receptor expressed in HEK293 cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 378.44, ALogP 4.11, HBA 4, HBD 1, PSA 31.4, QED 0.73
Compound (SMILES): N#CCCc1ccc(OCc2cc(-c3ccccc3)c3ncccc3c2)cc1
InChIKey: LWYVEWRKCBNCFJ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 364.45, ALogP 5.94, HBA 3, HBD 0, PSA 45.91, QED 0.43
Compound (SMILES): N#CCCc1ccc(OCc2cc(-c3cccc(OC(F)(F)F)c3)c3ncccc3c2)cc1
InChIKey: XHTXJGIGTBXXKD-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B
Measurement: IC50 = 96.3 nM (pChEMBL 7.019999980926514)
Descriptors: MW 448.44, ALogP 6.84, HBA 4, HBD 0, PSA 55.14, QED 0.31
Compound (SMILES): N#CCCc1ccc(OCc2cc(-c3cccc(F)c3)c3ncccc3c2)cc1
InChIKey: JAEWRBICXOTWPT-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B
Measurement: IC50 = 92.7 nM (pChEMBL 7.03000020980835)
Descriptors: MW 382.44, ALogP 6.08, HBA 3, HBD 0, PSA 45.91, QED 0.41
Compound (SMILES): CCOc1cccc(-c2cc(COc3ccc(CCC#N)cc3)cc3cccnc23)c1
InChIKey: ULQNAQGVZXNYDA-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B
Measurement: IC50 = 43.3 nM (pChEMBL 7.360000133514404)
Descriptors: MW 408.5, ALogP 6.34, HBA 4, HBD 0, PSA 55.14, QED 0.34
Compound (SMILES): CCCCCC1=NN(C(=O)NC2CCCCC2)CC1c1ccccc1
InChIKey: PAIPVKUHPWZZHH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cells
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 341.5, ALogP 5.06, HBA 2, HBD 1, PSA 44.7, QED 0.72
Compound (SMILES): CCCCCC1=NN(C(=O)NC2CCCCCC2)CC1c1ccccc1
InChIKey: DFIHCADLCKNLLP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cells
Measurement: Ki = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 355.53, ALogP 5.45, HBA 2, HBD 1, PSA 44.7, QED 0.53
Compound (SMILES): CCCCCC1=NN(C(=O)NC2CCCCCCC2)CC1c1ccccc1
InChIKey: ZZXRSBQQNVJSCT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cells
Measurement: Ki = 26.6 nM (pChEMBL 7.579999923706055)
Descriptors: MW 369.55, ALogP 5.84, HBA 2, HBD 1, PSA 44.7, QED 0.63
Compound (SMILES): CCCCCC1=NN(C(=O)NC2CCCc3ccccc32)CC1c1ccccc1
InChIKey: LMFAKRXLXDUOSX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cells
Measurement: Ki = 22.5 nM (pChEMBL 7.650000095367432)
Descriptors: MW 389.54, ALogP 5.81, HBA 2, HBD 1, PSA 44.7, QED 0.62
Compound (SMILES): CCCCCC1=NN(C(=O)Nc2ccccc2C(F)(F)F)CC1c1ccccc1
InChIKey: DHKBUQJFWQNVSS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 403.45, ALogP 6.27, HBA 2, HBD 1, PSA 44.7, QED 0.57
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)Nc2ccc(C34CNCC3C4)cc2)cc1
InChIKey: SJJCRPJMKKRQSW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor by GTPgammaS binding assay
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 356.49, ALogP 3.47, HBA 3, HBD 2, PSA 58.2, QED 0.86
Compound (SMILES): Fc1ccccc1N1CCN(CCCCNc2ccccn2)CC1
InChIKey: VASIIKBBVSZUHT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2S receptor expressed in HEK293 cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 328.43, ALogP 3.24, HBA 4, HBD 1, PSA 31.4, QED 0.79
Compound (SMILES): Cc1ccccc1N1CCN(CCCCNc2ccccn2)CC1
InChIKey: XRDZUZLOELIAOU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2S receptor expressed in HEK293 cells
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 324.47, ALogP 3.4, HBA 4, HBD 1, PSA 31.4, QED 0.79
Compound (SMILES): Cc1cccc(N2CCN(CCCCNc3ccccn3)CC2)c1C
InChIKey: KAPVOFHRIOYFQH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2S receptor expressed in HEK293 cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 338.5, ALogP 3.71, HBA 4, HBD 1, PSA 31.4, QED 0.78
Compound (SMILES): Clc1cccc(N2CCN(CCCCNc3ccc4ccccc4n3)CC2)c1Cl
InChIKey: KFOXMHFDNRTETJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2S receptor expressed in HEK293 cells
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 429.4, ALogP 5.56, HBA 4, HBD 1, PSA 31.4, QED 0.5
Compound (SMILES): Cc1cccc(-c2cc(COc3ccc(CCC#N)cc3)cc3cccnc23)c1
InChIKey: HGMVYZHMEDMYHJ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B
Measurement: IC50 = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 378.48, ALogP 6.25, HBA 3, HBD 0, PSA 45.91, QED 0.4
Compound (SMILES): N#CCCc1ccc(OCc2cc(-c3cccc(OC(F)F)c3)c3ncccc3c2)cc1
InChIKey: BUHIJXWAPNJKFJ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B
Measurement: IC50 = 57.6 nM (pChEMBL 7.239999771118164)
Descriptors: MW 430.45, ALogP 6.54, HBA 4, HBD 0, PSA 55.14, QED 0.32
Compound (SMILES): CS(=O)(=O)c1ccc(OCc2cc(-c3cccc(OC(F)F)c3)c3ncccc3c2)cc1
InChIKey: FMDFPSUREAEZOZ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B
Measurement: IC50 = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 455.48, ALogP 5.49, HBA 5, HBD 0, PSA 65.49, QED 0.37
Compound (SMILES): O=C(O)Cc1ccc(OCc2cc(-c3cccc(OC(F)F)c3)c3ncccc3c2)cc1
InChIKey: GKHODUKSOBLBHU-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 435.43, ALogP 5.71, HBA 4, HBD 1, PSA 68.65, QED 0.38
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(CCCNc3nc4ccccc4n3-c3ccc(Cl)cc3)CC2)c1
InChIKey: FGDJVYHIWKDZEM-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human recombinant MCHR1 expressed in CHOK1 cells assessed as reduction in [3H]inositol phosphate levels by scintillation proximity assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 502.06, ALogP 6.32, HBA 5, HBD 2, PSA 62.19, QED 0.28
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(CCCNc3nc4ccccc4n3-c3cccc(Cl)c3)CC2)c1
InChIKey: AKSZOVIZULWYMI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human recombinant MCHR1 expressed in CHOK1 cells assessed as reduction in [3H]inositol phosphate levels by scintillation proximity assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 502.06, ALogP 6.32, HBA 5, HBD 2, PSA 62.19, QED 0.28
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(CCCNc3nc4ccccc4n3-c3ccccc3)CC2)c1
InChIKey: KQIUBTAVIPAELX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human recombinant MCHR1 expressed in CHOK1 cells assessed as reduction in [3H]inositol phosphate levels by scintillation proximity assay
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 467.62, ALogP 5.67, HBA 5, HBD 2, PSA 62.19, QED 0.33
Compound (SMILES): CCCCCC1=NN(C(=O)c2cccc3ccccc23)CC1c1ccccc1
InChIKey: PTPBPHTVPYIIMD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHO cells assessed as effect on CP-55940 induced PLA2 activation by [3H]arachidonic acid release assay
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 370.5, ALogP 6.02, HBA 2, HBD 0, PSA 32.67, QED 0.49
Compound (SMILES): CCCCC1=NN(C(=O)NC(C)(C)c2ccccc2)C(C)(C)C1c1ccccc1
InChIKey: YXUKUJWZXCOFBK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHO cells assessed as effect on CP-55940 induced PLA2 activation by [3H]arachidonic acid release assay
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 391.56, ALogP 6.06, HBA 2, HBD 1, PSA 44.7, QED 0.64
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(CCCCNc3ccc4ccccc4n3)CC2)c1
InChIKey: AMDRAFDQLSKJMW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2S receptor expressed in HEK293 cells
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 428.5, ALogP 5.27, HBA 4, HBD 1, PSA 31.4, QED 0.52
Compound (SMILES): COc1ccccc1N1CCN(CCCCNc2nccc3ccccc23)CC1
InChIKey: GVOWTPVTYQMHDU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2S receptor expressed in HEK293 cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 390.53, ALogP 4.26, HBA 5, HBD 1, PSA 40.63, QED 0.58
Compound (SMILES): Clc1cccc(N2CCN(CCCCNc3nccc4ccccc34)CC2)c1Cl
InChIKey: DPAGUJADGMJVKD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2S receptor expressed in HEK293 cells
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 429.4, ALogP 5.56, HBA 4, HBD 1, PSA 31.4, QED 0.5
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(CCCCNc3nccc4ccccc34)CC2)c1
InChIKey: KFWSEMIBLPIBOC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2S receptor expressed in HEK293 cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 428.5, ALogP 5.27, HBA 4, HBD 1, PSA 31.4, QED 0.52
Compound (SMILES): CC(C)(O)CCc1ccc(OCc2cc(-c3cccc(OC(F)F)c3)c3ncccc3c2)cc1
InChIKey: KDAUXYRYNLBXOV-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 463.52, ALogP 6.79, HBA 4, HBD 1, PSA 51.58, QED 0.3
Compound (SMILES): CCOc1ccc(OCC(O)CN(C)Cc2c(C)nn(Cc3ccccc3Cl)c2C)cc1
InChIKey: UOKIJOWYTBNPIM-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Inhibition of LPS-induced TLR4 activation in mouse RAW264.7 cells assessed as reduction in NO production after 18 to 24 hrs
Measurement: IC50 = 27800 nM (pChEMBL 4.559999942779541)
Descriptors: MW 458, ALogP 4.47, HBA 6, HBD 1, PSA 59.75, QED 0.46
Compound (SMILES): Cc1cc2c(cc1F)[nH]c(=O)n2C1CCN(C2CCOCC2)CC1
InChIKey: XGJTUORNDQJFHC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human muscarinic M2 receptor expressed in CHO cells co-expressing Gqi5 chimeric G-protein assessed as effect on calcium mobilization by FLIPR assay
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 333.41, ALogP 2.59, HBA 4, HBD 1, PSA 50.26, QED 0.92
Compound (SMILES): CCCO[C@H]1CC[C@](C)(N2CCC(n3c(=O)[nH]c4cc(F)c(C)cc43)CC2)CC1
InChIKey: PXORDJUYHQIUMZ-RXAXNXDRSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human muscarinic M2 receptor expressed in CHO cells co-expressing Gqi5 chimeric G-protein assessed as effect on calcium mobilization by FLIPR assay
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 403.54, ALogP 4.54, HBA 4, HBD 1, PSA 50.26, QED 0.8
Compound (SMILES): COc1ccc(-n2c(NCCCN3CCC(c4cccc(NC(C)=O)c4)CC3)nc3ccccc32)cc1
InChIKey: HBKLTELQROWYAV-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human recombinant MCHR1 expressed in CHOK1 cells assessed as reduction in [3H]inositol phosphate levels by scintillation proximity assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 497.64, ALogP 5.67, HBA 6, HBD 2, PSA 71.42, QED 0.29
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(CCCNc3nc4ccccc4n3-c3ccc(C#N)cc3)CC2)c1
InChIKey: SVOXHJPACOJUKA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human recombinant MCHR1 expressed in CHOK1 cells assessed as reduction in [3H]inositol phosphate levels by scintillation proximity assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 492.63, ALogP 5.54, HBA 6, HBD 2, PSA 85.98, QED 0.32
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(CCCNc3nc4ccccc4n3-c3ccc(C)cc3)CC2)c1
InChIKey: RHBVLGNNZHBQPC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human recombinant MCHR1 expressed in CHOK1 cells assessed as reduction in [3H]inositol phosphate levels by scintillation proximity assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 481.64, ALogP 5.97, HBA 5, HBD 2, PSA 62.19, QED 0.3
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(CCCNc3nc4ccccc4n3-c3ccc(F)cc3)CC2)c1
InChIKey: YGPADRJXSMDGIT-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human recombinant MCHR1 expressed in CHOK1 cells assessed as reduction in [3H]inositol phosphate levels by scintillation proximity assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 485.61, ALogP 5.8, HBA 5, HBD 2, PSA 62.19, QED 0.31
Compound (SMILES): Cn1c(/C=C/C(=O)CCc2ccccc2)cc2c1[C@@H]1Oc3c(O)ccc4c3[C@@]13CCN(CC1CC1)[C@H](C4)[C@]3(O)C2
InChIKey: KZYWRUBRYYIVAN-ZZLVVCKPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from mu opioid receptor in guinea pig forebrain
Measurement: Ki = 6.89 nM (pChEMBL 8.15999984741211)
Descriptors: MW 536.67, ALogP 4.64, HBA 6, HBD 2, PSA 74.93, QED 0.43
Compound (SMILES): Cn1c(/C=C/C(=O)Cc2ccccc2)cc2c1[C@@H]1Oc3c(O)ccc4c3[C@@]13CCN(CC1CC1)[C@H](C4)[C@]3(O)C2
InChIKey: PNVAUVMLVVGKGB-HDEQETDDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from mu opioid receptor in guinea pig forebrain
Measurement: Ki = 6.58 nM (pChEMBL 8.180000305175781)
Descriptors: MW 522.65, ALogP 4.25, HBA 6, HBD 2, PSA 74.93, QED 0.47
Compound (SMILES): CCCCC1=NN(C(=O)N[C@H]2C[C@H]3CC[C@]2(C)C3(C)C)C(C)(C)C1c1ccccc1
InChIKey: BTHUUYVJKCBODB-CUFOWWEISA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHO cells assessed as effect on CP-55940 induced PLA2 activation by [3H]arachidonic acid release assay
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 409.62, ALogP 6.34, HBA 2, HBD 1, PSA 44.7, QED 0.61
Compound (SMILES): CCCCCN1N=C(C(=O)NC2C3CC4CC(C3)CC2C4)CC1c1ccccc1
InChIKey: AAWYILVBJLFYNG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHO cells assessed as effect on CP-55940 induced PLA2 activation by [3H]arachidonic acid release assay
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 393.58, ALogP 4.92, HBA 3, HBD 1, PSA 44.7, QED 0.67
Compound (SMILES): CCCCCN1N=C(C(=O)NC(C)(C)c2ccc(F)cc2)CC1c1ccccc1
InChIKey: SAGNQDHNPWPPAS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHO cells assessed as effect on CP-55940 induced PLA2 activation by [3H]arachidonic acid release assay
Measurement: EC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 395.52, ALogP 5.17, HBA 3, HBD 1, PSA 44.7, QED 0.63
Compound (SMILES): CCCCCN1N=C(C(=O)N[C@H]2C[C@H]3CC[C@]2(C)C3(C)C)CC1c1ccccc1
InChIKey: CTCQFXBTKYCYGJ-NIYUQJHVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHO cells assessed as effect on CP-55940 induced PLA2 activation by [3H]arachidonic acid release assay
Measurement: EC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 395.59, ALogP 5.31, HBA 3, HBD 1, PSA 44.7, QED 0.64
Compound (SMILES): Fc1ccccc1N1CCN(CCCCNc2ccc(-c3ccccc3)cn2)CC1
InChIKey: AUOXZICNYGBVPT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2S receptor expressed in HEK293 cells
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 404.53, ALogP 4.9, HBA 4, HBD 1, PSA 31.4, QED 0.54
Compound (SMILES): Clc1cccc(N2CCN(CCCCNc3ccc(-c4ccccc4)cn3)CC2)c1Cl
InChIKey: WRUSBTCFXKDYJC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2S receptor expressed in HEK293 cells
Measurement: Ki = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 455.43, ALogP 6.07, HBA 4, HBD 1, PSA 31.4, QED 0.42
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(CCCCNc3ccc(-c4ccccc4)cn3)CC2)c1
InChIKey: UDUOGLZZYDDSKR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2S receptor expressed in HEK293 cells
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 454.54, ALogP 5.78, HBA 4, HBD 1, PSA 31.4, QED 0.44
Compound (SMILES): Fc1ccccc1N1CCN(CCCCNc2cc(-c3ccccc3)ccn2)CC1
InChIKey: YDQYJYPAQZRPCT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2S receptor expressed in HEK293 cells
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 404.53, ALogP 4.9, HBA 4, HBD 1, PSA 31.4, QED 0.54
Compound (SMILES): CCCO[C@H]1CC[C@](C)(N2CCC(N3C(=O)Cc4ccc(C)cc43)CC2)CC1
InChIKey: QSURXDMYUKWSGE-SAIGFBBZSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human muscarinic M2 receptor expressed in CHO cells co-expressing Gqi5 chimeric G-protein assessed as effect on calcium mobilization by FLIPR assay
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 384.56, ALogP 4.48, HBA 3, HBD 0, PSA 32.78, QED 0.75
Compound (SMILES): CCO[C@H]1CC[C@](C)(N2CCC(N3C(=O)Cc4ccc(C)cc43)CC2)CC1
InChIKey: CSORRUCUIASAPJ-JKIUYZKVSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human muscarinic M2 receptor expressed in CHO cells co-expressing Gqi5 chimeric G-protein assessed as effect on calcium mobilization by FLIPR assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 370.54, ALogP 4.09, HBA 3, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): CO[C@H]1CC[C@](C)(N2CCC(N3C(=O)Cc4ccc(C)cc43)CC2)CC1
InChIKey: ZCMNJNNUKNOUAH-XYWHTSSQSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human muscarinic M2 receptor expressed in CHO cells co-expressing Gqi5 chimeric G-protein assessed as effect on calcium mobilization by FLIPR assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 356.51, ALogP 3.7, HBA 3, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): CO[C@H]1CC[C@](C)(N2CCC(n3c(=O)oc4ccc(C)cc43)CC2)CC1
InChIKey: JUTLWWKUPLIXDQ-CYWCHRQTSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human muscarinic M2 receptor expressed in CHO cells co-expressing Gqi5 chimeric G-protein assessed as effect on calcium mobilization by FLIPR assay
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 358.48, ALogP 3.89, HBA 5, HBD 0, PSA 47.61, QED 0.84
Compound (SMILES): CCO[C@H]1CC[C@](C)(N2CCC(n3c(=O)oc4ccccc43)CC2)CC1
InChIKey: CGXQSGGPBGLGOJ-CYWCHRQTSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human muscarinic M2 receptor expressed in CHO cells co-expressing Gqi5 chimeric G-protein assessed as effect on calcium mobilization by FLIPR assay
Measurement: EC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 358.48, ALogP 3.97, HBA 5, HBD 0, PSA 47.61, QED 0.83
Compound (SMILES): O=C(Cn1c(-c2ccccc2)nc2ccc(OCCCN3CCOCC3)cc2c1=O)NCC1CC1
InChIKey: VEDIIFYRKAULFT-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48974
Assay: Displacement of [3H]AVP from rat vasopressin V3 receptor
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 476.58, ALogP 2.69, HBA 7, HBD 1, PSA 85.69, QED 0.45
Compound (SMILES): Cc1ccc(CN2[C@@H]3CC[C@H]2C[C@@H](Oc2cccc(C(N)=O)c2)C3)s1
InChIKey: RLHOWHVHHMGIKE-VQFNDLOPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor expressed in HEK cells assessed as inhibition of DAMGO-induced [35S]GTPgammaS binding
Measurement: IC50 = 721 nM (pChEMBL 6.139999866485596)
Descriptors: MW 356.49, ALogP 3.73, HBA 4, HBD 1, PSA 55.56, QED 0.89
Compound (SMILES): NC(=O)c1cccc(O[C@H]2C[C@H]3CC[C@@H](C2)N3CC2CCCCC2)c1
InChIKey: ZKZMTIDHRGLEJP-RUYXUALKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor expressed in HEK cells assessed as inhibition of DAMGO-induced [35S]GTPgammaS binding
Measurement: IC50 = 1826 nM (pChEMBL 5.739999771118164)
Descriptors: MW 342.48, ALogP 3.74, HBA 3, HBD 1, PSA 55.56, QED 0.89
Compound (SMILES): CN(C)C(=O)N[C@H]1CC[C@H](CN2[C@@H]3CC[C@H]2C[C@@H](Oc2cccc(C(N)=O)c2)C3)CC1
InChIKey: HEQPQHRIPVNCLE-AHYZWLESSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor expressed in HEK cells assessed as inhibition of DAMGO-induced [35S]GTPgammaS binding
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 428.58, ALogP 2.99, HBA 4, HBD 2, PSA 87.9, QED 0.73
Compound (SMILES): O=c1[nH]c(C(F)(F)F)nc2ncccc12
InChIKey: RNYZPQSAGWZVGM-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Displacement of radioligand from human GPR109B
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 215.13, ALogP 1.34, HBA 3, HBD 1, PSA 58.64, QED 0.72
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(CCCNc3nc4ccccc4n3-c3ccc(S(C)(=O)=O)cc3)CC2)c1
InChIKey: GMGCMYUGTUXMIL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human recombinant MCHR1 expressed in CHOK1 cells assessed as reduction in [3H]inositol phosphate levels by scintillation proximity assay
Measurement: IC50 = 798 nM (pChEMBL 6.099999904632568)
Descriptors: MW 545.71, ALogP 5.07, HBA 7, HBD 2, PSA 96.33, QED 0.29
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(CCCNc3nc4ccccc4n3Cc3ccc(Cl)cc3)CC2)c1
InChIKey: LPWQZFWAYVPRSO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human recombinant MCHR1 expressed in CHOK1 cells assessed as reduction in [3H]inositol phosphate levels by scintillation proximity assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 516.09, ALogP 6.38, HBA 5, HBD 2, PSA 62.19, QED 0.25
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(CCCNc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)c1
InChIKey: MAWQRPMJZURDTA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human recombinant MCHR1 expressed in CHOK1 cells assessed as reduction in [3H]inositol phosphate levels by scintillation proximity assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 499.63, ALogP 5.86, HBA 5, HBD 2, PSA 62.19, QED 0.28
Compound (SMILES): Cn1c(/C=C/C(=O)c2ccccc2)cc2c1[C@@H]1Oc3c(O)ccc4c3[C@@]13CCN(CC1CC1)[C@H](C4)[C@]3(O)C2
InChIKey: QMCFOCBLALARSQ-UPHKCQIQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from mu opioid receptor in guinea pig forebrain
Measurement: Ki = 3.76 nM (pChEMBL 8.430000305175781)
Descriptors: MW 508.62, ALogP 4.33, HBA 6, HBD 2, PSA 74.93, QED 0.4
Compound (SMILES): Cc1occc1C(=O)/C=C/c1cc2c(n1C)[C@@H]1Oc3c(O)ccc4c3[C@@]13CCN(CC1CC1)[C@H](C4)[C@]3(O)C2
InChIKey: SAYAGJKLQPFHAK-WLEBWKPRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from mu opioid receptor in guinea pig forebrain
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 512.61, ALogP 4.23, HBA 7, HBD 2, PSA 88.07, QED 0.39
Compound (SMILES): CCCCCC(=O)/C=C/c1cc2c(n1C)[C@@H]1Oc3c(O)ccc4c3[C@@]13CCN(CC1CC1)[C@H](C4)[C@]3(O)C2
InChIKey: IDIQHUHLWUXDIK-ZKERLCEHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from mu opioid receptor in guinea pig forebrain
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 502.66, ALogP 4.59, HBA 6, HBD 2, PSA 74.93, QED 0.41
Compound (SMILES): Cn1c(CCC(=O)CCc2ccccc2)cc2c1[C@@H]1Oc3c(O)ccc4c3[C@@]13CCN(CC1CC1)[C@H](C4)[C@]3(O)C2
InChIKey: OGVWUHCMHGUMDN-XZLGBSMGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from mu opioid receptor in guinea pig forebrain
Measurement: Ki = 0.548 nM (pChEMBL 9.260000228881836)
Descriptors: MW 538.69, ALogP 4.56, HBA 6, HBD 2, PSA 74.93, QED 0.44
Compound (SMILES): CCCCCN1N=C(C(=O)N[C@H]2C[C@H]3CC[C@]2(C)C3(C)C)CC1c1ccccc1F
InChIKey: JCQRAJVSZJBITB-CHOSKBQSSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHO cells assessed as effect on CP-55940 induced PLA2 activation by [3H]arachidonic acid release assay
Measurement: EC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 413.58, ALogP 5.45, HBA 3, HBD 1, PSA 44.7, QED 0.6
Compound (SMILES): CC1=C(C)C(=O)C(CC[C@](C)(O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)=C(C)C1=O
InChIKey: LTVDFSLWFKLJDQ-IEOSBIPESA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of purified recombinant PTP1B catalytic domain (unknown origin) using pNPP as substrate by spectrophotometry
Measurement: IC50 = 3850 nM (pChEMBL 5.420000076293945)
Descriptors: MW 446.72, ALogP 7.76, HBA 3, HBD 1, PSA 54.37, QED 0.26
Compound (SMILES): Clc1cccc(N2CCN(CCCCNc3cc(-c4ccccc4)ccn3)CC2)c1Cl
InChIKey: SDZGFAGZLJLJSV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2S receptor expressed in HEK293 cells
Measurement: Ki = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 455.43, ALogP 6.07, HBA 4, HBD 1, PSA 31.4, QED 0.42
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(CCCCNc3cc(-c4ccccc4)ccn3)CC2)c1
InChIKey: OLHTYSHHUSHAPW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2S receptor expressed in HEK293 cells
Measurement: Ki = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 454.54, ALogP 5.78, HBA 4, HBD 1, PSA 31.4, QED 0.44
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(CCCCNc3ncc(-c4ccccc4)o3)CC2)c1
InChIKey: HXSZWCAHOHIEOA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2S receptor expressed in HEK293 cells
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 444.5, ALogP 5.37, HBA 5, HBD 1, PSA 44.54, QED 0.47
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(CCCCNc3nc(-c4ccccc4)cs3)CC2)c1
InChIKey: ZZWMQJQCXDWUTD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2S receptor expressed in HEK293 cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 460.57, ALogP 5.84, HBA 5, HBD 1, PSA 31.4, QED 0.43
Compound (SMILES): CCO[C@H]1CC[C@](C)(N2CCC(n3c(=O)oc4cc(F)c(C)cc43)CC2)CC1
InChIKey: OFKIADWOPUKZHM-VVOJOOEHSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human muscarinic M2 receptor expressed in CHO cells co-expressing Gqi5 chimeric G-protein assessed as effect on calcium mobilization by FLIPR assay
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 390.5, ALogP 4.42, HBA 5, HBD 0, PSA 47.61, QED 0.78
Compound (SMILES): CCO[C@H]1CC[C@](C)(N2CCC(n3c(=O)oc4c(F)cc(C)cc43)CC2)CC1
InChIKey: XSDXQFXBUOFSAB-VVOJOOEHSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human muscarinic M2 receptor expressed in CHO cells co-expressing Gqi5 chimeric G-protein assessed as effect on calcium mobilization by FLIPR assay
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 390.5, ALogP 4.42, HBA 5, HBD 0, PSA 47.61, QED 0.78
Compound (SMILES): CCO[C@H]1CC[C@](C)(N2CCC(n3c(=O)oc4ccc(OC)cc43)CC2)CC1
InChIKey: VBAJEBMVDLIJME-VVOJOOEHSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human muscarinic M2 receptor expressed in CHO cells co-expressing Gqi5 chimeric G-protein assessed as effect on calcium mobilization by FLIPR assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 388.51, ALogP 3.98, HBA 6, HBD 0, PSA 56.84, QED 0.78