lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CCN1[C@@H]2CC[C@H]1C[C@@H](N(c1ccc(C(=O)N(CC)CC)cc1)c1cccc(O)c1)C2
InChIKey: WUITXQXCDIWJTG-FVRPBGSPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Compound was evaluated for binding affinity towards Opioid receptor kappa 1 by displacement of [3H]U-69593 radioligand
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 433.6, ALogP 5.19, HBA 4, HBD 1, PSA 47.02, QED 0.58
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(OC)c2)[C@H]2C[C@H]3CC[C@@H](C2)N3CC=C(C)C)cc1
InChIKey: GNNWUIPPEDZIJQ-YXMKGMTQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Compound was evaluated for binding affinity towards Opioid receptor kappa 1 by displacement of [3H]U-69593 radioligand
Measurement: Ki = 788 nM (pChEMBL 6.099999904632568)
Descriptors: MW 475.68, ALogP 6.28, HBA 4, HBD 0, PSA 36.02, QED 0.4
Compound (SMILES): C=CCN1[C@@H]2CC[C@H]1C[C@@H](N(c1ccc(C(=O)N(CC)CC)cc1)c1cccc(OC)c1)C2
InChIKey: CGHIKABGTLSZGS-OCYIUTNCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Compound was evaluated for binding affinity towards Opioid receptor kappa 1 by displacement of [3H]U-69593 radioligand
Measurement: Ki = 1076 nM (pChEMBL 5.96999979019165)
Descriptors: MW 447.62, ALogP 5.5, HBA 4, HBD 0, PSA 36.02, QED 0.48
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NCC1C2CC3CC1CN(C3)C2
InChIKey: NXFATKJPSQMNCO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Binding affinity for 5-hydroxytryptamine 4 receptor in rat was determined by rat tunica muscularis mucosae assay
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 349.86, ALogP 2.25, HBA 4, HBD 2, PSA 67.59, QED 0.82
Compound (SMILES): Fc1ccc(C(N[C@H]2C[C@H]3CC[C@@H](C2)N3CCc2c[nH]c3ccccc23)c2ccc(F)cc2)cc1
InChIKey: XJLOQWKHCAZUQM-LGKQTMLJSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 8250 nM (pChEMBL 5.079999923706055)
Descriptors: MW 471.6, ALogP 6.36, HBA 2, HBD 2, PSA 31.06, QED 0.33
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@H](NC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: QVIXLSYROOSFHA-OWZKRDHZSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]pirenzepine from Muscarinic receptor M1
Measurement: Ki = 59.4 nM (pChEMBL 7.230000019073486)
Descriptors: MW 342.43, ALogP 4.27, HBA 2, HBD 1, PSA 15.27, QED 0.89
Compound (SMILES): O=C(CCN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2)Nc1ccccc1
InChIKey: FYMLZFJXJDKZKY-UQWUFBTJSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from norepinephrine transporter (NET) of rat brain
Measurement: Ki = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 476.57, ALogP 6.1, HBA 3, HBD 1, PSA 41.57, QED 0.43
Compound (SMILES): NCCN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: HKONLYZKJHOXAP-AERCQKQUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at serotonin transporter in rat brain by [3H]-citalopram displacement.
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 372.46, ALogP 4.02, HBA 3, HBD 1, PSA 38.49, QED 0.83
Compound (SMILES): Fc1ccc(C(O[C@H]2C[C@H]3CC[C@@H](C2)N3CCc2c[nH]c3ccccc23)c2ccc(F)cc2)cc1
InChIKey: UHZPWPNEOYJJHE-UQWUFBTJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-from DAT in rat brain membrane
Measurement: Ki = 29.2 nM (pChEMBL 7.539999961853027)
Descriptors: MW 472.58, ALogP 6.79, HBA 2, HBD 1, PSA 28.26, QED 0.32
Compound (SMILES): NCCN1[C@@H]2CC[C@H]1C[C@@H](NC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: DEBMLCCWWGKBJP-WKCHPHFGSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 3550 nM (pChEMBL 5.449999809265137)
Descriptors: MW 371.48, ALogP 3.6, HBA 3, HBD 2, PSA 41.29, QED 0.82
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](NC(c1ccc(Cl)cc1)c1ccc(Cl)cc1)C2
InChIKey: VCZAQTQIUKEOCH-ACDBMABISA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 7580 nM (pChEMBL 5.119999885559082)
Descriptors: MW 375.34, ALogP 5.3, HBA 2, HBD 1, PSA 15.27, QED 0.78
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](NC(c1ccccc1)c1ccc(Cl)cc1)C2
InChIKey: NIYGPRSVPKAIKA-CWNQJQRUSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 3170 nM (pChEMBL 5.5)
Descriptors: MW 340.9, ALogP 4.64, HBA 2, HBD 1, PSA 15.27, QED 0.87
Compound (SMILES): Fc1ccc(C(N[C@H]2C[C@H]3CC[C@@H](C2)N3)c2ccc(F)cc2)cc1
InChIKey: HKWYFLNOIRZTIH-BWTSREIZSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 997 nM (pChEMBL 6)
Descriptors: MW 328.41, ALogP 3.93, HBA 2, HBD 2, PSA 24.06, QED 0.89
Compound (SMILES): C=CCN1[C@@H]2CC[C@H]1C[C@@H](NC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: YLOMMHJWKYDOFW-KOUNCHBCSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 5580 nM (pChEMBL 5.25)
Descriptors: MW 368.47, ALogP 4.83, HBA 2, HBD 1, PSA 15.27, QED 0.74
Compound (SMILES): CCCCN1[C@@H]2CC[C@H]1C[C@@H](NC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: YGVRYGYKGFIQTL-NUNAXRQHSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 2920 nM (pChEMBL 5.539999961853027)
Descriptors: MW 384.51, ALogP 5.44, HBA 2, HBD 1, PSA 15.27, QED 0.68
Compound (SMILES): Fc1ccc(C(N[C@H]2C[C@H]3CC[C@@H](C2)N3CCCCc2ccccc2)c2ccc(F)cc2)cc1
InChIKey: OIYSCQVQNFKYTO-PKQPGRETSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 460.61, ALogP 6.66, HBA 2, HBD 1, PSA 15.27, QED 0.36
Compound (SMILES): O=C(CCN1[C@@H]2CC[C@H]1C[C@@H](NC(c1ccc(F)cc1)c1ccc(F)cc1)C2)Nc1ccccc1
InChIKey: WMXMBHFOTXTZMK-LGKQTMLJSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 475.58, ALogP 5.67, HBA 3, HBD 2, PSA 44.37, QED 0.44
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](NC(c1ccc(Cl)c(Cl)c1)c1ccc(Cl)c(Cl)c1)C2
InChIKey: OJNGNVWCSYYTTM-MUJYYYPQSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 444.23, ALogP 6.6, HBA 2, HBD 1, PSA 15.27, QED 0.57
Compound (SMILES): CN(C(c1ccc(F)cc1)c1ccc(F)cc1)[C@H]1C[C@H]2CC[C@@H](C1)N2C
InChIKey: JSMMTOCSBNIMIR-AERCQKQUSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 8410 nM (pChEMBL 5.079999923706055)
Descriptors: MW 356.46, ALogP 4.61, HBA 2, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): CCCC[C@@H](C#N)n1cc([C@@](C)(NC(=O)c2ccsc2)C2CCC(C)CC2)nn1
InChIKey: GEOZVEILQGZHSF-NGQJTDNESA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 413.59, ALogP 5.07, HBA 6, HBD 1, PSA 83.6, QED 0.65
Compound (SMILES): N#Cc1ccc(O[C@H]2CC[C@H](NCC(=O)N3CCC[C@H]3C#N)CC2)nc1
InChIKey: YCHHGVIQSNZGAO-ULQDDVLXSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 353.43, ALogP 1.75, HBA 6, HBD 1, PSA 102.04, QED 0.87
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)NC1C2CC3CC1CC(O)(C2)O3
InChIKey: CTKDNRAPWIIIPH-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta-HSD2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.86, ALogP 2.89, HBA 4, HBD 2, PSA 67.79, QED 0.86
Compound (SMILES): C[N+]1(C)[C@@H]2CC[C@H]1C[C@H](OC(=O)N(Cc1ccccc1)c1ccccc1)C2.[Br-]
InChIKey: NCLBMDHPOPEBAH-XQJPQCLXSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at cloned muscarinic M3 receptor expressed in CHO cells by measuring calcium mobilization
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 365.5, ALogP 4.6, HBA 2, HBD 0, PSA 29.54, QED 0.74
Compound (SMILES): C[N+]1(C)[C@@H]2CC[C@H]1C[C@H](OC(=O)N(Cc1cccs1)c1ccccc1)C2.[Br-]
InChIKey: CAQGYFCPPHIMEA-DIXMHULASA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at cloned muscarinic M3 receptor expressed in CHO cells by measuring calcium mobilization
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 371.53, ALogP 4.66, HBA 3, HBD 0, PSA 29.54, QED 0.73
Compound (SMILES): C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](OC(=O)N(Cc1ccsc1)c1ccccc1)C2.[Br-]
InChIKey: FEKGKRQIFNAJIN-BWSPSPBFSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at cloned muscarinic M3 receptor expressed in CHO cells by measuring calcium mobilization
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 371.53, ALogP 4.66, HBA 3, HBD 0, PSA 29.54, QED 0.73
Compound (SMILES): C[N+]1(C)[C@@H]2CC[C@H]1C[C@H](OC(=O)N(Cc1ccc(Br)cc1)c1ccccc1)C2.[Br-]
InChIKey: LYBFOOAXDLUWHH-XQJPQCLXSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at cloned muscarinic M3 receptor expressed in CHO cells by measuring calcium mobilization
Measurement: IC50 = 56.6 nM (pChEMBL 7.25)
Descriptors: MW 444.39, ALogP 5.36, HBA 2, HBD 0, PSA 29.54, QED 0.59
Compound (SMILES): COc1ccc(CN(C(=O)O[C@H]2C[C@H]3CC[C@@H](C2)[N+]3(C)C)c2ccccc2)cc1.[Br-]
InChIKey: CXZMCRFYBOUINA-QAFRNLQFSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at cloned muscarinic M3 receptor expressed in CHO cells by measuring calcium mobilization
Measurement: IC50 = 154.4 nM (pChEMBL 6.809999942779541)
Descriptors: MW 395.52, ALogP 4.61, HBA 3, HBD 0, PSA 38.77, QED 0.69
Compound (SMILES): C[N+]1(C)[C@@H]2CC[C@H]1C[C@H](OC(=O)N(Cc1cccc(Br)c1)c1ccccc1)C2.[Br-]
InChIKey: MGOZKLPZKLFEGH-XQJPQCLXSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at cloned muscarinic M3 receptor expressed in CHO cells by measuring calcium mobilization
Measurement: IC50 = 342.1 nM (pChEMBL 6.46999979019165)
Descriptors: MW 444.39, ALogP 5.36, HBA 2, HBD 0, PSA 29.54, QED 0.59
Compound (SMILES): C[N+]1(C)[C@@H]2CC[C@H]1C[C@H](OC(=O)N(Cc1ccccc1Br)c1ccccc1)C2.[Br-]
InChIKey: MBYHADOWQSDZEF-RMRMZDFSSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at cloned muscarinic M3 receptor expressed in CHO cells by measuring calcium mobilization
Measurement: IC50 = 407.2 nM (pChEMBL 6.389999866485596)
Descriptors: MW 444.39, ALogP 5.36, HBA 2, HBD 0, PSA 29.54, QED 0.59
Compound (SMILES): C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](OC(=O)N(Cc1ccc(C#N)cc1)c1ccccc1)C2.[Br-]
InChIKey: ROIMAFYIRZIYQZ-QKYUOBHYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at cloned muscarinic M3 receptor expressed in CHO cells by measuring calcium mobilization
Measurement: IC50 = 713.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 390.51, ALogP 4.47, HBA 3, HBD 0, PSA 53.33, QED 0.72
Compound (SMILES): COc1cccc(CN(C(=O)O[C@@H]2C[C@H]3CC[C@@H](C2)[N+]3(C)C)c2ccccc2)c1.[Br-]
InChIKey: ONEZZACKTANODU-OUUFYCGQSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at cloned muscarinic M3 receptor expressed in CHO cells by measuring calcium mobilization
Measurement: IC50 = 971.7 nM (pChEMBL 6.010000228881836)
Descriptors: MW 395.52, ALogP 4.61, HBA 3, HBD 0, PSA 38.77, QED 0.69
Compound (SMILES): Cc1ccc(CN(C(=O)O[C@@H]2C[C@H]3CC[C@@H](C2)[N+]3(C)C)c2ccccc2)s1.[Br-]
InChIKey: ICHRMLKAANWUBU-XLMMQIPYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at cloned muscarinic M3 receptor expressed in CHO cells by measuring calcium mobilization
Measurement: IC50 = 21.2 nM (pChEMBL 7.670000076293945)
Descriptors: MW 385.55, ALogP 4.97, HBA 3, HBD 0, PSA 29.54, QED 0.7
Compound (SMILES): Cc1ccsc1CN(C(=O)O[C@H]1C[C@H]2CC[C@@H](C1)[N+]2(C)C)c1ccccc1.[Br-]
InChIKey: WFYAISOAZNWVBA-BWSPSPBFSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at cloned muscarinic M3 receptor expressed in CHO cells by measuring calcium mobilization
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 385.55, ALogP 4.97, HBA 3, HBD 0, PSA 29.54, QED 0.7
Compound (SMILES): C[N+]1(C)[C@@H]2CC[C@H]1C[C@H](OC(=O)N(Cc1ccoc1)c1ccccc1)C2.[Br-]
InChIKey: IPKYTDXSPOMMGW-XLMMQIPYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at cloned muscarinic M3 receptor expressed in CHO cells by measuring calcium mobilization
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 355.46, ALogP 4.19, HBA 3, HBD 0, PSA 42.68, QED 0.77
Compound (SMILES): Cc1ccoc1CN(C(=O)O[C@H]1C[C@H]2CC[C@@H](C1)[N+]2(C)C)c1ccccc1.[Br-]
InChIKey: YUPCHOBIWKJCKG-BWSPSPBFSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at cloned muscarinic M3 receptor expressed in CHO cells by measuring calcium mobilization
Measurement: IC50 = 42.3 nM (pChEMBL 7.369999885559082)
Descriptors: MW 369.49, ALogP 4.5, HBA 3, HBD 0, PSA 42.68, QED 0.75
Compound (SMILES): C[N+]1(C)[C@@H]2CC[C@H]1C[C@H](OC(=O)N(Cc1ccccc1)c1cccs1)C2.[Br-]
InChIKey: ZWMNOSGQCNJQHW-DIXMHULASA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at cloned muscarinic M3 receptor expressed in CHO cells by measuring calcium mobilization
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 371.53, ALogP 4.66, HBA 3, HBD 0, PSA 29.54, QED 0.73
Compound (SMILES): C[N+]1(C)[C@@H]2CC[C@H]1C[C@H](OC(=O)N(Cc1ccccc1)c1ccsc1)C2.[Br-]
InChIKey: NMIFIVWWEXIONJ-XLMMQIPYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at cloned muscarinic M3 receptor expressed in CHO cells by measuring calcium mobilization
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 371.53, ALogP 4.66, HBA 3, HBD 0, PSA 29.54, QED 0.73
Compound (SMILES): C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](OC(=O)N(Cc1ccsc1)c1ccsc1)C2.[Br-]
InChIKey: NGOBIYYWAZKXCP-KJEGMACNSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at cloned muscarinic M3 receptor expressed in CHO cells by measuring calcium mobilization
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 377.56, ALogP 4.72, HBA 4, HBD 0, PSA 29.54, QED 0.72
Compound (SMILES): C[N+]1(C)[C@@H]2CC[C@H]1C[C@H](OC(=O)N(CC1CCCCC1)c1ccsc1)C2.[Br-]
InChIKey: JCONHUDEYZRIRK-XLMMQIPYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at cloned muscarinic M3 receptor expressed in CHO cells by measuring calcium mobilization
Measurement: IC50 = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 377.57, ALogP 5.04, HBA 3, HBD 0, PSA 29.54, QED 0.69
Compound (SMILES): C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](OC(=O)N(Cc1cccc(C#N)c1)c1ccsc1)C2.[Br-]
InChIKey: SMWYZITYQGDZSF-QYESKELBSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at cloned muscarinic M3 receptor expressed in CHO cells by measuring calcium mobilization
Measurement: IC50 = 137.4 nM (pChEMBL 6.860000133514404)
Descriptors: MW 396.54, ALogP 4.53, HBA 4, HBD 0, PSA 53.33, QED 0.71
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@H](OC(=O)N(Cc1ccccc1)c1ccccc1)C2
InChIKey: BCHOSNDXBYSKLO-WKCHPHFGSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at cloned muscarinic M3 receptor expressed in CHO cells by measuring calcium mobilization
Measurement: IC50 = 74.5 nM (pChEMBL 7.130000114440918)
Descriptors: MW 350.46, ALogP 4.46, HBA 3, HBD 0, PSA 32.78, QED 0.82
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@H](OC(=O)N(Cc1cccs1)c1ccccc1)C2
InChIKey: VSHUCQXNUSYTML-BCDXTJNWSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at cloned muscarinic M3 receptor expressed in CHO cells by measuring calcium mobilization
Measurement: IC50 = 20.3 nM (pChEMBL 7.690000057220459)
Descriptors: MW 356.49, ALogP 4.52, HBA 4, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)N(Cc1ccsc1)c1ccccc1)C2
InChIKey: KQJQPAOCEGFVNJ-BWTSREIZSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at cloned muscarinic M3 receptor expressed in CHO cells by measuring calcium mobilization
Measurement: IC50 = 27.5 nM (pChEMBL 7.559999942779541)
Descriptors: MW 356.49, ALogP 4.52, HBA 4, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@H](OC(=O)N(Cc1ccc(Br)cc1)c1ccccc1)C2
InChIKey: BURCDLIOLMBANF-WKCHPHFGSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at cloned muscarinic M3 receptor expressed in CHO cells by measuring calcium mobilization
Measurement: IC50 = 720.7 nM (pChEMBL 6.139999866485596)
Descriptors: MW 429.36, ALogP 5.22, HBA 3, HBD 0, PSA 32.78, QED 0.67
Compound (SMILES): COc1ccc(CN(C(=O)O[C@H]2C[C@H]3CC[C@@H](C2)N3C)c2ccccc2)cc1
InChIKey: CNDOHBNSSCZYEQ-XVAYZXCPSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at cloned muscarinic M3 receptor expressed in CHO cells by measuring calcium mobilization
Measurement: IC50 = 776.3 nM (pChEMBL 6.110000133514404)
Descriptors: MW 380.49, ALogP 4.46, HBA 4, HBD 0, PSA 42.01, QED 0.77
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)N(Cc1cccc(Br)c1)c1ccccc1)C2
InChIKey: VCHGIYMMLJTVHQ-AERCQKQUSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at cloned muscarinic M3 receptor expressed in CHO cells by measuring calcium mobilization
Measurement: IC50 = 2310.7 nM (pChEMBL 5.639999866485596)
Descriptors: MW 429.36, ALogP 5.22, HBA 3, HBD 0, PSA 32.78, QED 0.67
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)N(Cc1ccccc1Br)c1ccccc1)C2
InChIKey: YWQDIBGYTPAIFT-PMOLBWCYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at cloned muscarinic M3 receptor expressed in CHO cells by measuring calcium mobilization
Measurement: IC50 = 1143.6 nM (pChEMBL 5.940000057220459)
Descriptors: MW 429.36, ALogP 5.22, HBA 3, HBD 0, PSA 32.78, QED 0.67
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)N(Cc1ccc(C#N)cc1)c1ccccc1)C2
InChIKey: RESZDJROOFXNAI-ZBYYUNFXSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at cloned muscarinic M3 receptor expressed in CHO cells by measuring calcium mobilization
Measurement: IC50 = 1161.3 nM (pChEMBL 5.929999828338623)
Descriptors: MW 375.47, ALogP 4.33, HBA 4, HBD 0, PSA 56.57, QED 0.8
Compound (SMILES): COc1cccc(CN(C(=O)O[C@@H]2C[C@H]3CC[C@@H](C2)N3C)c2ccccc2)c1
InChIKey: CCSZSHPNZBSEMO-VTYHHJSWSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at cloned muscarinic M3 receptor expressed in CHO cells by measuring calcium mobilization
Measurement: IC50 = 2135.4 nM (pChEMBL 5.670000076293945)
Descriptors: MW 380.49, ALogP 4.46, HBA 4, HBD 0, PSA 42.01, QED 0.77
Compound (SMILES): Cc1ccc(CN(C(=O)O[C@@H]2C[C@H]3CC[C@@H](C2)N3C)c2ccccc2)s1
InChIKey: FIYZCZVBIXLYNG-REPLKXPHSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at cloned muscarinic M3 receptor expressed in CHO cells by measuring calcium mobilization
Measurement: IC50 = 261.6 nM (pChEMBL 6.579999923706055)
Descriptors: MW 370.52, ALogP 4.82, HBA 4, HBD 0, PSA 32.78, QED 0.77
Compound (SMILES): Cc1ccsc1CN(C(=O)O[C@H]1C[C@H]2CC[C@@H](C1)N2C)c1ccccc1
InChIKey: REFOKOYWCWAHCW-BWTSREIZSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at cloned muscarinic M3 receptor expressed in CHO cells by measuring calcium mobilization
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 370.52, ALogP 4.82, HBA 4, HBD 0, PSA 32.78, QED 0.77
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@H](OC(=O)N(Cc1ccoc1)c1ccccc1)C2
InChIKey: RJSPORZIBKRWHU-REPLKXPHSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at cloned muscarinic M3 receptor expressed in CHO cells by measuring calcium mobilization
Measurement: IC50 = 57.3 nM (pChEMBL 7.239999771118164)
Descriptors: MW 340.42, ALogP 4.05, HBA 4, HBD 0, PSA 45.92, QED 0.84
Compound (SMILES): Cc1ccoc1CN(C(=O)O[C@@H]1C[C@H]2CC[C@@H](C1)N2C)c1ccccc1
InChIKey: BGECMWFZHVFBGB-REPLKXPHSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at cloned muscarinic M3 receptor expressed in CHO cells by measuring calcium mobilization
Measurement: IC50 = 428.3 nM (pChEMBL 6.369999885559082)
Descriptors: MW 354.45, ALogP 4.36, HBA 4, HBD 0, PSA 45.92, QED 0.82
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@H](OC(=O)N(Cc1ccccc1)c1cccs1)C2
InChIKey: FMMKJMIJNXFPMS-BCDXTJNWSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at cloned muscarinic M3 receptor expressed in CHO cells by measuring calcium mobilization
Measurement: IC50 = 22.9 nM (pChEMBL 7.639999866485596)
Descriptors: MW 356.49, ALogP 4.52, HBA 4, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@H](OC(=O)N(Cc1ccccc1)c1ccsc1)C2
InChIKey: HVRWHBXGKRCKSP-IZZQQSIFSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at cloned muscarinic M3 receptor expressed in CHO cells by measuring calcium mobilization
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 356.49, ALogP 4.52, HBA 4, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@H](OC(=O)N(Cc1ccsc1)c1ccsc1)C2
InChIKey: NNUZSHSDIMQZLW-SCAQPMJSSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at cloned muscarinic M3 receptor expressed in CHO cells by measuring calcium mobilization
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 362.52, ALogP 4.58, HBA 5, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)N(CC1CCCCC1)c1ccsc1)C2
InChIKey: FHNLUXLINNMPIP-DZFIZOCASA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at cloned muscarinic M3 receptor expressed in CHO cells by measuring calcium mobilization
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 362.54, ALogP 4.9, HBA 4, HBD 0, PSA 32.78, QED 0.76
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)N(Cc1ccc(C#N)cc1)c1ccsc1)C2
InChIKey: XUDSWTHYTNINGG-RUYXUALKSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at cloned muscarinic M3 receptor expressed in CHO cells by measuring calcium mobilization
Measurement: IC50 = 136.9 nM (pChEMBL 6.860000133514404)
Descriptors: MW 381.5, ALogP 4.39, HBA 5, HBD 0, PSA 56.57, QED 0.79
Compound (SMILES): N[C@H]1C[C@H]1CC(=O)O
InChIKey: ZHRWZBGJTSPCGJ-IMJSIDKUSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Inhibition of human GAT1 transfected in CHO cells assessed as [3H]GABA uptake after 20 mins by liquid scintillation counting analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 115.13, ALogP -0.19, HBA 2, HBD 2, PSA 63.32, QED 0.52
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)NC2(C(=O)O)C3CC4CC(C3)CC2C4)nn1-c1ccc(C(=O)N(C)CCCN(C)C)cc1C(C)C
InChIKey: LWULHXVBLMWCHO-UHFFFAOYSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63384
Assay: Displacement of [125I]NT at rat NTS2 overexpressed in CHOK1 cells after 30 mins by gamma counting
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 685.87, ALogP 5.71, HBA 8, HBD 2, PSA 126.23, QED 0.23
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(OC)ccc3cc(Br)ccc23)c2ccccc2OC12CCOCC2
InChIKey: VUTQKGLPLFESJM-HFJWLAOPSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: TR-FRET Assay: Ten nanomolar of 6x Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 of XIAP, was mixed with 20 nM of the peptide AVPIAQKSEK-(8-biotin)-OH 1:2 TFA, in the presence of 50 mM Tris-C1, pH 7.5, 100 mM NaCl, 1 mM dithiothreitol (DTT) and 0.1 mg/mL bovine serum albumin (BSA). Following a 45 min. incubation at 37° C., Europium-Streptavidin and Allophycocyanin conjugated anti-Histidine antibody were added to a final concentration of 1.5 nM and 15 nM, respectively. Time-resolved fluorescence resonance energy transfer (TR-FRET) signals were measured 1 hour later at room temperature. Test compound potency was assessed at 10 serially diluted concentrations.
Measurement: IC50 = 26230 nM (pChEMBL 4.579999923706055)
Descriptors: MW 582.49, ALogP 4.18, HBA 6, HBD 2, PSA 89.13, QED 0.45
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(C)ccc3ccccc23)c2ccc(C#N)cc2N(C(C)=O)[C@H]1C
InChIKey: STBLNCCBQMHSRC-BATDWUPUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 497.6, ALogP 3.4, HBA 5, HBD 2, PSA 105.54, QED 0.56
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)Cc2cccnc2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
InChIKey: YEFFLKUAMCNGBI-FNZWTVRRSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: TR-FRET Assay for BIR2 and BIR3: Ten nanomolar of 6× Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 of XIAP, was mixed with 20 nM of the peptide AVPIAQKSEK-(c-biotin)-OH 1:2 TFA, in the presence of 50 mM Tris-Cl, pH 7.5, 100 mM NaCl, 1 mM dithiothreitol (DTT) and 0.1 mg/mL bovine serum albumin (BSA). Following a 45 min. incubation at 37° C., Europium-Streptavidin and Allophycocyanin conjugated anti-Histidine antibody were added to a final concentration of 1.5 nM and 15 nM, respectively. Time-resolved fluorescence resonance energy transfer (TR-FRET) signals were measured 1 hour later at room temperature. Test compound potency was assessed at 10 serially diluted concentrations. Percentage of inhibition at each concentration was determined to generate an IC50 value for each test compound.
Measurement: IC50 = 33910 nM (pChEMBL 4.46999979019165)
Descriptors: MW 630.54, ALogP 4.22, HBA 6, HBD 2, PSA 103.87, QED 0.3
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(C(C)=O)cc2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
InChIKey: VBKYKJZFJATBDB-MMTVBGGISA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: TR-FRET Assay for BIR2 and BIR3: Ten nanomolar of 6× Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 of XIAP, was mixed with 20 nM of the peptide AVPIAQKSEK-(c-biotin)-OH 1:2 TFA, in the presence of 50 mM Tris-Cl, pH 7.5, 100 mM NaCl, 1 mM dithiothreitol (DTT) and 0.1 mg/mL bovine serum albumin (BSA). Following a 45 min. incubation at 37° C., Europium-Streptavidin and Allophycocyanin conjugated anti-Histidine antibody were added to a final concentration of 1.5 nM and 15 nM, respectively. Time-resolved fluorescence resonance energy transfer (TR-FRET) signals were measured 1 hour later at room temperature. Test compound potency was assessed at 10 serially diluted concentrations. Percentage of inhibition at each concentration was determined to generate an IC50 value for each test compound.
Measurement: IC50 = 41510 nM (pChEMBL 4.380000114440918)
Descriptors: MW 657.57, ALogP 5.1, HBA 6, HBD 2, PSA 108.05, QED 0.26
Compound (SMILES): c1ccc(-c2cccc(Nc3ncnc4cc5c(cc34)OCCO5)c2)cc1
InChIKey: FSFYBWMHVKFOOV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src (unknown origin) assessed as incorporation of [32P] gamma-ATP in to myelin basic protein after 30 mins by autoradiographic analysis
Measurement: IC50 = 642 nM (pChEMBL 6.190000057220459)
Descriptors: MW 355.4, ALogP 4.81, HBA 5, HBD 1, PSA 56.27, QED 0.57
Compound (SMILES): c1ccc(-c2cccc(Nc3ncnc4cc5c(cc34)OCO5)c2)cc1
InChIKey: WYQRWWCPRIGMCS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src (unknown origin) assessed as incorporation of [32P] gamma-ATP in to myelin basic protein after 30 mins by autoradiographic analysis
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 341.37, ALogP 4.77, HBA 5, HBD 1, PSA 56.27, QED 0.58
Compound (SMILES): c1ccc(-c2cccc(Nc3ncnc4cc5c(cc34)OCCCO5)c2)cc1
InChIKey: WRSMBOCJQHDXNC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src (unknown origin) assessed as incorporation of [32P] gamma-ATP in to myelin basic protein after 30 mins by autoradiographic analysis
Measurement: IC50 = 645 nM (pChEMBL 6.190000057220459)
Descriptors: MW 369.42, ALogP 5.2, HBA 5, HBD 1, PSA 56.27, QED 0.54
Compound (SMILES): NS(=O)(=O)c1ccc(NCc2coc3ccccc3c2=O)cc1
InChIKey: BXBVBTIUJYWPTC-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human membrane associated form of carbonic anhydrase-12 assessed as CO2 hydration activity incubated for 15 mins prior to testing by stopped flow method
Measurement: Ki = 4.54 nM (pChEMBL 8.34000015258789)
Descriptors: MW 330.37, ALogP 2.05, HBA 5, HBD 2, PSA 102.4, QED 0.76
Compound (SMILES): CCCN(CCC)[C@H]1COc2cccc(C(=O)NC(C)C)c2C1
InChIKey: ZHZCEXHTNIXXPU-OAHLLOKOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro binding affinity at D1 receptor by measuring its ability to displace [3H]SCH-23390 from Dopamine receptor D1 in rat striatum
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 318.46, ALogP 3.25, HBA 3, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): CN1[C@@H]2CC[C@H]1[C@@H](c1ccccc1)[C@H](c1ccccc1)C2
InChIKey: URXGPOFPBIBVGT-FYQPLNBISA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory activity against radioligand [3H]WIN-35428 binding at the dopamine transporter
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 277.41, ALogP 4.42, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): Cc1c(Nc2ccc(C#N)cc2Cl)ncnc1O[C@H]1C[C@H]2CC[C@@H](C1)N2S(=O)(=O)C1CC1
InChIKey: JONDVPWMQDOELC-FVQHAEBGSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as stimulation of cMAP level by cell-based cAMP assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 473.99, ALogP 3.92, HBA 7, HBD 1, PSA 108.21, QED 0.68
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 M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methyl Scopolamine from human muscarinic M2 receptor expressed in CHO cells by scintillation proximity assay
Measurement: Ki = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 330.54, ALogP 5.26, HBA 2, HBD 0, PSA 0, QED 0.67
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 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A in rat brain cerebral cortex after 20 mins by scintillation counting
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 370.45, ALogP 3.22, HBA 5, HBD 1, PSA 63.94, QED 0.85
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 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A in rat brain cerebral cortex after 20 mins by scintillation counting
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 358.41, ALogP 3.35, HBA 4, HBD 1, PSA 54.71, QED 0.89
Compound (SMILES): CCOC(=O)N1C[C@H]2CC[C@@H](C1)[C@H]2NCCNC(=O)c1ccccc1
InChIKey: PFCSPMLKJFWOCM-FVQHAEBGSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human muscarinic M3 receptor by calcium mobilization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
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)c1cccc(Cl)c1
InChIKey: VZBIHFDPWCGOCN-QLPKVWCKSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at human muscarinic M4 receptor by calcium mobilization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.89, ALogP 2.53, HBA 4, HBD 2, PSA 70.67, QED 0.74
Compound (SMILES): O[C@]1(c2ccc(Cl)cc2)C[C@H]2CC[C@@H](C1)N2Cc1c[nH]c2ccccc12
InChIKey: AXPWNFAVTPIWHV-HATOLVCRSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: Ki = 4770 nM (pChEMBL 5.320000171661377)
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: Antagonist activity at dopamine D2 receptor
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 401.34, ALogP 5.49, HBA 2, HBD 2, PSA 39.26, QED 0.61
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: Antagonist activity at dopamine D2 receptor
Measurement: IC50 = 26.2 nM (pChEMBL 7.579999923706055)
Descriptors: MW 383.94, ALogP 5.57, HBA 3, HBD 1, PSA 23.47, QED 0.64
Compound (SMILES): O[C@@]1(c2ccc(Cl)cc2)C[C@H]2CC[C@@H](C1)N2Cc1coc2ccccc12
InChIKey: CNNRPXDUHKLPGW-NGRWLJPCSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at dopamine D3 receptor
Measurement: IC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 367.88, ALogP 5.1, HBA 3, HBD 1, PSA 36.61, QED 0.7
Compound (SMILES): N#Cc1ccc(N2[C@@H]3CC[C@H]2C[C@@H](O)C3)c2ccccc12
InChIKey: ATKWLNSCJYLXPF-FICVDOATSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at androgen receptor in human MDA-KB2 cells transfected with MMTV linked luciferase assessed as transcriptional activation by luciferase reporter gene assay
Measurement: EC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 278.36, ALogP 3.2, HBA 3, HBD 1, PSA 47.26, QED 0.87
Compound (SMILES): NC(=O)[C@@]1(Cc2ccc(F)cc2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: SPEHUFZCQVFXFF-BXQZUURRSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin from human cloned ORL1 receptor expressed in CHO cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 497.44, ALogP 6.56, HBA 2, HBD 1, PSA 46.33, QED 0.42
Compound (SMILES): NC(=O)[C@]1(c2ccc(F)cn2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: BZGMTXHQYFWFDV-JSCPRHNGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 3347 nM (pChEMBL 5.46999979019165)
Descriptors: MW 484.4, ALogP 5.67, HBA 3, HBD 1, PSA 59.22, QED 0.51
Compound (SMILES): NC(=O)[C@]1(c2ccc(Cl)cn2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: MBMOHZHCIADYJD-JSCPRHNGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 500.86, ALogP 6.18, HBA 3, HBD 1, PSA 59.22, QED 0.45
Compound (SMILES): NC(=O)[C@]1(c2ccc(Br)cn2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: IPZXKSGWFMKWBD-JSCPRHNGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 545.31, ALogP 6.29, HBA 3, HBD 1, PSA 59.22, QED 0.41
Compound (SMILES): CC(=O)N[C@]1(c2ccccn2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: VQBNHSQWESCIPZ-VXECKQGCSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin from human cloned ORL1 receptor expressed in CHO cells
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 480.44, ALogP 6.14, HBA 3, HBD 1, PSA 45.23, QED 0.48
Compound (SMILES): COC(=O)N[C@]1(c2ccccn2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: DARVYVPYKGICLE-MZNYFNKISA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin from human cloned ORL1 receptor expressed in CHO cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 496.44, ALogP 6.36, HBA 4, HBD 1, PSA 54.46, QED 0.45
Compound (SMILES): O=C(N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccc2cc(F)ccc2c1)c1cc[n+]([O-])cc1C(=O)N1CCCCC1
InChIKey: SBJLPUIBYIEHFY-PBROBROCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 516.62, ALogP 4.16, HBA 4, HBD 1, PSA 79.59, QED 0.41
Compound (SMILES): CCCCc1cccc(N2[C@@H]3CC[C@H]2C[C@H](OC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C3)c1.Cl
InChIKey: NIARJHDAUYKSFS-IIUCYCAZSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity for muscarinic m1 receptor was determined in vitro in rat brain using [3H]pirenzepine as radioligand.
Measurement: Ki = 3730 nM (pChEMBL 5.429999828338623)
Descriptors: MW 494.51, ALogP 8.64, HBA 2, HBD 0, PSA 12.47, QED 0.31
Compound (SMILES): CCCCc1cccc(N2[C@@H]3CC[C@H]2C[C@H](OC(c2ccccc2)c2ccc(Cl)cc2)C3)c1.Cl
InChIKey: KLCDNZYECIWEAQ-ZMZITVJFSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity for muscarinic m1 receptor was determined in vitro in rat brain using [3H]pirenzepine as radioligand.
Measurement: Ki = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 460.06, ALogP 7.99, HBA 2, HBD 0, PSA 12.47, QED 0.34
Compound (SMILES): CCCc1cccc(N2[C@H]3CC[C@]2(C)C[C@@H](OC(c2ccccc2)c2ccc(Cl)cc2)C3)c1.Cl
InChIKey: DDCIKLRFLMCFJB-HHNLQDFWSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity for muscarinic m1 receptor was determined in vitro in rat brain using [3H]pirenzepine as radioligand.
Measurement: Ki = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 460.06, ALogP 7.99, HBA 2, HBD 0, PSA 12.47, QED 0.35
Compound (SMILES): CCCc1cccc(N2[C@@H]3CC[C@H]2C[C@H](OC(c2ccccc2)c2cccc(Cl)c2)C3)c1.Cl
InChIKey: SHPCZAYIAUSLHG-LTQYQJIASA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity for muscarinic m1 receptor was determined in vitro in rat brain using [3H]pirenzepine as radioligand.
Measurement: Ki = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 446.03, ALogP 7.6, HBA 2, HBD 0, PSA 12.47, QED 0.37
Compound (SMILES): CCCc1cccc(N2[C@@H]3CC[C@H]2C[C@H](OC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C3)c1.Cl
InChIKey: MPROLIUBQVXBEQ-ACBQXQKSSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity for muscarinic m1 receptor was determined in vitro in rat brain using [3H]pirenzepine as radioligand.
Measurement: Ki = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 480.48, ALogP 8.25, HBA 2, HBD 0, PSA 12.47, QED 0.34
Compound (SMILES): Clc1ccccc1C(c1ccccc1Cl)N1[C@@H]2CC[C@H]1C[C@@H](c1ccccn1)C2
InChIKey: TYLQNPVGILBSQQ-REPLKXPHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor expressed in CHO cells by Topcount microplate scintillation counting
Measurement: Ki = 11510 nM (pChEMBL 4.940000057220459)
Descriptors: MW 423.39, ALogP 6.89, HBA 2, HBD 0, PSA 16.13, QED 0.45
Compound (SMILES): C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](CC(CO)(c1ccccc1)c1ccccc1)C2.[Br-]
InChIKey: SOXXQXVGPUWVOY-XITXYIRHSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methyl Scopolamine from human cloned muscarinic M2 receptor expressed in CHO cell membrane
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 350.53, ALogP 4.37, HBA 1, HBD 1, PSA 20.23, QED 0.79
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2
InChIKey: IECFFSCULPEXHT-FJPGZJACSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methyl Scopolamine from human cloned muscarinic M2 receptor expressed in CHO cell membrane
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 330.48, ALogP 4.76, HBA 2, HBD 0, PSA 27.03, QED 0.81
Compound (SMILES): C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](CC(O)(c1ccccc1)c1ccccc1)C2.[Br-]
InChIKey: NULNJXKOSLKYAG-UXDPJVGCSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methyl Scopolamine from human cloned muscarinic M2 receptor expressed in CHO cell membrane
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 336.5, ALogP 4.33, HBA 1, HBD 1, PSA 20.23, QED 0.82
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](CC(O)(c1ccccc1)c1ccccc1)C2
InChIKey: LAOBIJDCKIAALB-ZHPFXUNLSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methyl Scopolamine from human cloned muscarinic M2 receptor expressed in CHO cell membrane
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 321.46, ALogP 4.19, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](CC(CO)(c1ccccc1)c1ccccc1)C2
InChIKey: CHLSHLSJSIBNQZ-FJPGZJACSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methyl Scopolamine from human cloned muscarinic M1 receptor expressed in CHO cell membrane
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 335.49, ALogP 4.23, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1cc3ccccc3n1C)C2
InChIKey: WGAYVVNWRFPKMG-FICVDOATSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]granisectron from 5HT3 receptor in Wistar rat forebrain
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 298.39, ALogP 2.96, HBA 4, HBD 0, PSA 34.47, QED 0.8
Compound (SMILES): Cn1c(C(=O)O[C@H]2C[C@H]3CC[C@@H](C2)N3)cc2ccccc21
InChIKey: CBUHKJLQRNBVRE-WDNDVIMCSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]granisectron from 5HT3 receptor in Wistar rat forebrain
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 284.36, ALogP 2.62, HBA 4, HBD 1, PSA 43.26, QED 0.86
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1.[Cl-]
InChIKey: RVCSYOQWLPPAOA-QKYUOBHYSA-M
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human recombinant muscarinic receptor M4 expressed in CHO-K1 cell membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki = 1.445 nM (pChEMBL 8.84000015258789)
Descriptors: MW 392.52, ALogP 3.77, HBA 3, HBD 1, PSA 46.53, QED 0.64
Compound (SMILES): CCCCN1[C@H](CO)[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: ZQVLWTTWYIVORB-APLZJWDSSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibitory activity measured against alpha-glucosidase of rat liver lysosomal by colorimetric assay using the D-glucose oxidase-peroxidase method
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 249.31, ALogP -2.09, HBA 6, HBD 5, PSA 104.39, QED 0.38
Compound (SMILES): N[C@H]1CC[C@H](Nc2nc(Nc3ccccc3)c3ncn(C4CCCC4)c3n2)CC1
InChIKey: QZQGXMDLWJNGQH-JCNLHEQBSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 391.52, ALogP 4.37, HBA 7, HBD 3, PSA 93.68, QED 0.6
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccccc1)c1ccc(C(C)(C)C)cc1)C2
InChIKey: IGNVGOLMZFBAMQ-NRZGAFLLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake in rat caudate putamen.
Measurement: IC50 = 4456 nM (pChEMBL 5.349999904632568)
Descriptors: MW 363.55, ALogP 5.72, HBA 2, HBD 0, PSA 12.47, QED 0.69
Compound (SMILES): COc1ccc(C(O[C@H]2C[C@H]3CC[C@@H](C2)N3C)c2ccc(OC)cc2)cc1
InChIKey: UVTIKAPUYIWFDZ-NGRWLJPCSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake in rat caudate putamen.
Measurement: IC50 = 2876 nM (pChEMBL 5.539999961853027)
Descriptors: MW 367.49, ALogP 4.44, HBA 4, HBD 0, PSA 30.93, QED 0.76
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccccc1)c1cccc(Cl)c1)C2
InChIKey: FMPUWHUXNOPVQS-LUQWZTMUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity for serotonin transporter was determined in vitro in rat brain using [3H]citalopram as radioligand.
Measurement: Ki = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 341.88, ALogP 5.07, HBA 2, HBD 0, PSA 12.47, QED 0.77