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: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Compound was evaluated for binding affinity towards Opioid receptor mu 1 by displacement of [3H]-DAMGO radioligand
Measurement: Ki = 686 nM (pChEMBL 6.159999847412109)
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: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Compound was evaluated for binding affinity towards Opioid receptor mu 1 by displacement of [3H]-DAMGO radioligand
Measurement: Ki = 1105 nM (pChEMBL 5.960000038146973)
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: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Compound was evaluated for binding affinity towards Opioid receptor mu 1 by displacement of [3H]-DAMGO radioligand
Measurement: Ki = 2547 nM (pChEMBL 5.590000152587891)
Descriptors: MW 447.62, ALogP 5.5, HBA 4, HBD 0, PSA 36.02, QED 0.48
Compound (SMILES): Cc1c(Cl)nc(N[C@H]2CC[C@H](N)CC2)c(=O)n1CC(=O)Nc1cccc(CN)c1.O=C(O)C(F)(F)F
InChIKey: YWXKYVTWWWUPGD-ZGTDKVADSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibitory activity against human Tryptase beta 2 expressed in yeast cells
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 418.93, ALogP 1.98, HBA 7, HBD 4, PSA 128.06, QED 0.57
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NCC1C2CC3CC1CN(C3)C2
InChIKey: NXFATKJPSQMNCO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Effective concentration required towards 5-hydroxytryptamine 4 receptor in guinea pig striatum using [3H]GR-113808 as the radioligand
Measurement: EC50 = 545 nM (pChEMBL 6.260000228881836)
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 dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-from DAT in rat brain membrane
Measurement: Ki = 64.5 nM (pChEMBL 7.190000057220459)
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: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-from DAT in rat brain membrane
Measurement: Ki = 661 nM (pChEMBL 6.179999828338623)
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: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at dopamine transporter in rat brain by [3H]WIN-35428 displacement.
Measurement: Ki = 27.6 nM (pChEMBL 7.559999942779541)
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 dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from the dopamine transporter in rat caudate putamen
Measurement: Ki = 13.9 nM (pChEMBL 7.860000133514404)
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-35428 from the dopamine transporter in rat caudate putamen
Measurement: Ki = 44.6 nM (pChEMBL 7.349999904632568)
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 dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-from DAT in rat brain membrane
Measurement: Ki = 12.5 nM (pChEMBL 7.900000095367432)
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 dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-from DAT in rat brain membrane
Measurement: Ki = 38.1 nM (pChEMBL 7.420000076293945)
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 dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-from DAT in rat brain membrane
Measurement: Ki = 36.5 nM (pChEMBL 7.440000057220459)
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 dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-from DAT in rat brain membrane
Measurement: Ki = 8.45 nM (pChEMBL 8.069999694824219)
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 dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-from DAT in rat brain membrane
Measurement: Ki = 26.8 nM (pChEMBL 7.570000171661377)
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 dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-from DAT in rat brain membrane
Measurement: Ki = 21.5 nM (pChEMBL 7.670000076293945)
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 dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-from DAT in rat brain membrane
Measurement: Ki = 11.7 nM (pChEMBL 7.929999828338623)
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 dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-from DAT in rat brain membrane
Measurement: Ki = 4.61 nM (pChEMBL 8.34000015258789)
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 dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-from DAT in rat brain membrane
Measurement: Ki = 5.35 nM (pChEMBL 8.270000457763672)
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 dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-from DAT in rat brain membrane
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 356.46, ALogP 4.61, HBA 2, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H]([C@H]1CC[C@H](C(=O)O)CC1)NC(=O)Cc1cccc(c1)OCCCO2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
InChIKey: DTDQPUBMECMTEJ-JKFVSECISA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity to HCV NS3 protease
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 832.95, ALogP 1.29, HBA 10, HBD 5, PSA 229.85, QED 0.18
Compound (SMILES): CCCC[C@@H](C#N)n1cc([C@@](C)(NC(=O)c2ccsc2)C2CCC(C)CC2)nn1
InChIKey: GEOZVEILQGZHSF-NGQJTDNESA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 expressed in Caco-2 cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 365.86, ALogP 2.89, HBA 4, HBD 2, PSA 67.79, QED 0.86
Compound (SMILES): O=C1C(Cc2ccccc2)CCN1C1C2CC3CC(C2)CC1C3
InChIKey: HAAVSDQVLBVURQ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.45, ALogP 3.9, HBA 1, HBD 0, PSA 20.31, QED 0.83
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1cc(Cl)cc3c1OC(C)(C)C3)C2
InChIKey: GNXREEBVGSIBJO-FICVDOATSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]granisetron from 5HT3 receptor in Wistar rat cerebral cortex synaptosomal membranes
Measurement: IC50 = 7.178 nM (pChEMBL 8.140000343322754)
Descriptors: MW 349.86, ALogP 3.84, HBA 4, HBD 0, PSA 38.77, QED 0.76
Compound (SMILES): CC1(C)Cc2cc(Cl)cc(C(=O)O[C@H]3C[C@H]4CC[C@@H](C3)N4)c2O1
InChIKey: FHVXINIOWPLEOC-WDNDVIMCSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]granisetron from 5HT3 receptor in Wistar rat cerebral cortex synaptosomal membranes
Measurement: IC50 = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 335.83, ALogP 3.49, HBA 4, HBD 1, PSA 47.56, QED 0.84
Compound (SMILES): CCN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1ccccc1)C2
InChIKey: DIWGQPSHGZVJEZ-FICVDOATSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]granisetron from 5HT3 receptor in Wistar rat cerebral cortex synaptosomal membranes
Measurement: IC50 = 716.14 nM (pChEMBL 6.139999866485596)
Descriptors: MW 259.35, ALogP 2.86, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CCc1ccc(C(=O)O[C@@H]2C[C@H]3CC[C@@H](C2)N3C)cc1
InChIKey: IBTPITFWLATLDD-MUJYYYPQSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]granisetron from 5HT3 receptor in Wistar rat cerebral cortex synaptosomal membranes
Measurement: IC50 = 182.39 nM (pChEMBL 6.739999771118164)
Descriptors: MW 273.38, ALogP 3.03, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@H](OC(=O)c1ccc([N+](=O)[O-])cc1)C2
InChIKey: CAPVXZJKYMHZKL-BTTYYORXSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]granisetron from 5HT3 receptor in Wistar rat cerebral cortex synaptosomal membranes
Measurement: IC50 = 1051.96 nM (pChEMBL 5.980000019073486)
Descriptors: MW 290.32, ALogP 2.38, HBA 5, HBD 0, PSA 72.68, QED 0.49
Compound (SMILES): COc1cccc(C(=O)O[C@@H]2C[C@H]3CC[C@@H](C2)N3C)c1
InChIKey: WMUWYYDGGJNLQQ-AGGWBTHJSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]granisetron from 5HT3 receptor in Wistar rat cerebral cortex synaptosomal membranes
Measurement: IC50 = 70.96 nM (pChEMBL 7.150000095367432)
Descriptors: MW 275.35, ALogP 2.48, HBA 4, HBD 0, PSA 38.77, QED 0.79
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@H](OC(=O)c1cccc(Cl)c1)C2
InChIKey: UFYVJVZKHDCQOH-BTTYYORXSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]granisetron from 5HT3 receptor in Wistar rat cerebral cortex synaptosomal membranes
Measurement: IC50 = 67.92 nM (pChEMBL 7.170000076293945)
Descriptors: MW 279.77, ALogP 3.12, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COc1cc(C(=O)O[C@@H]2C[C@H]3CC[C@@H](C2)N3C)cc(OC)c1OC
InChIKey: DJIVYOZJUUNZBB-BTTYYORXSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]granisetron from 5HT3 receptor in Wistar rat cerebral cortex synaptosomal membranes
Measurement: IC50 = 230.67 nM (pChEMBL 6.639999866485596)
Descriptors: MW 335.4, ALogP 2.49, HBA 6, HBD 0, PSA 57.23, QED 0.77
Compound (SMILES): COc1cccc(C(=O)O[C@@H]2C[C@H]3CC[C@@H](C2)N3)c1
InChIKey: GWVGSKHNJYDCEQ-DABQJJPHSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]granisetron from 5HT3 receptor in Wistar rat cerebral cortex synaptosomal membranes
Measurement: IC50 = 262.42 nM (pChEMBL 6.579999923706055)
Descriptors: MW 261.32, ALogP 2.13, HBA 4, HBD 1, PSA 47.56, QED 0.85
Compound (SMILES): O=C(O[C@@H]1C[C@H]2CC[C@@H](C1)N2)c1cccc(Cl)c1
InChIKey: LHLUVVHZBCFHDS-CLLJXQQHSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]granisetron from 5HT3 receptor in Wistar rat cerebral cortex synaptosomal membranes
Measurement: IC50 = 691.83 nM (pChEMBL 6.159999847412109)
Descriptors: MW 265.74, ALogP 2.78, HBA 3, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): Nc1cccc(C(=O)O[C@@H]2C[C@H]3CC[C@@H](C2)N3)c1
InChIKey: ADQITCGLUXPSGD-CLLJXQQHSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]granisetron from 5HT3 receptor in Wistar rat cerebral cortex synaptosomal membranes
Measurement: IC50 = 576.77 nM (pChEMBL 6.239999771118164)
Descriptors: MW 246.31, ALogP 1.71, HBA 4, HBD 2, PSA 64.35, QED 0.62
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at cloned muscarinic M1 receptor expressed in CHO cells by measuring calcium mobilization
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at cloned muscarinic M1 receptor expressed in CHO cells by measuring calcium mobilization
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at cloned muscarinic M1 receptor expressed in CHO cells by measuring calcium mobilization
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at cloned muscarinic M1 receptor expressed in CHO cells by measuring calcium mobilization
Measurement: IC50 = 33.4 nM (pChEMBL 7.480000019073486)
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at cloned muscarinic M1 receptor expressed in CHO cells by measuring calcium mobilization
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at cloned muscarinic M1 receptor expressed in CHO cells by measuring calcium mobilization
Measurement: IC50 = 210.3 nM (pChEMBL 6.679999828338623)
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at cloned muscarinic M1 receptor expressed in CHO cells by measuring calcium mobilization
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at cloned muscarinic M1 receptor expressed in CHO cells by measuring calcium mobilization
Measurement: IC50 = 257.9 nM (pChEMBL 6.590000152587891)
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at cloned muscarinic M1 receptor expressed in CHO cells by measuring calcium mobilization
Measurement: IC50 = 611.8 nM (pChEMBL 6.210000038146973)
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at cloned muscarinic M1 receptor expressed in CHO cells by measuring calcium mobilization
Measurement: IC50 = 15.8 nM (pChEMBL 7.800000190734863)
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at cloned muscarinic M1 receptor expressed in CHO cells by measuring calcium mobilization
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at cloned muscarinic M1 receptor expressed in CHO cells by measuring calcium mobilization
Measurement: IC50 = 12.2 nM (pChEMBL 7.909999847412109)
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at cloned muscarinic M1 receptor expressed in CHO cells by measuring calcium mobilization
Measurement: IC50 = 15.2 nM (pChEMBL 7.820000171661377)
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at cloned muscarinic M1 receptor expressed in CHO cells by measuring calcium mobilization
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at cloned muscarinic M1 receptor expressed in CHO cells by measuring calcium mobilization
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at cloned muscarinic M1 receptor expressed in CHO cells by measuring calcium mobilization
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at cloned muscarinic M1 receptor expressed in CHO cells by measuring calcium mobilization
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at cloned muscarinic M1 receptor expressed in CHO cells by measuring calcium mobilization
Measurement: IC50 = 55.6 nM (pChEMBL 7.25)
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at cloned muscarinic M1 receptor expressed in CHO cells by measuring calcium mobilization
Measurement: IC50 = 161.3 nM (pChEMBL 6.789999961853027)
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at cloned muscarinic M1 receptor expressed in CHO cells by measuring calcium mobilization
Measurement: IC50 = 48.3 nM (pChEMBL 7.320000171661377)
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at cloned muscarinic M1 receptor expressed in CHO cells by measuring calcium mobilization
Measurement: IC50 = 73.8 nM (pChEMBL 7.130000114440918)
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at cloned muscarinic M1 receptor expressed in CHO cells by measuring calcium mobilization
Measurement: IC50 = 812.8 nM (pChEMBL 6.090000152587891)
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at cloned muscarinic M1 receptor expressed in CHO cells by measuring calcium mobilization
Measurement: IC50 = 734.4 nM (pChEMBL 6.130000114440918)
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at cloned muscarinic M1 receptor expressed in CHO cells by measuring calcium mobilization
Measurement: IC50 = 1964.3 nM (pChEMBL 5.710000038146973)
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at cloned muscarinic M1 receptor expressed in CHO cells by measuring calcium mobilization
Measurement: IC50 = 1394 nM (pChEMBL 5.860000133514404)
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at cloned muscarinic M1 receptor expressed in CHO cells by measuring calcium mobilization
Measurement: IC50 = 847.4 nM (pChEMBL 6.070000171661377)
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at cloned muscarinic M1 receptor expressed in CHO cells by measuring calcium mobilization
Measurement: IC50 = 1206.8 nM (pChEMBL 5.920000076293945)
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at cloned muscarinic M1 receptor expressed in CHO cells by measuring calcium mobilization
Measurement: IC50 = 518.1 nM (pChEMBL 6.289999961853027)
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at cloned muscarinic M1 receptor expressed in CHO cells by measuring calcium mobilization
Measurement: IC50 = 117.3 nM (pChEMBL 6.929999828338623)
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at cloned muscarinic M1 receptor expressed in CHO cells by measuring calcium mobilization
Measurement: IC50 = 84.5 nM (pChEMBL 7.070000171661377)
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at cloned muscarinic M1 receptor expressed in CHO cells by measuring calcium mobilization
Measurement: IC50 = 349.2 nM (pChEMBL 6.460000038146973)
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at cloned muscarinic M1 receptor expressed in CHO cells by measuring calcium mobilization
Measurement: IC50 = 45.1 nM (pChEMBL 7.349999904632568)
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at cloned muscarinic M1 receptor expressed in CHO cells by measuring calcium mobilization
Measurement: IC50 = 19.1 nM (pChEMBL 7.71999979019165)
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at cloned muscarinic M1 receptor expressed in CHO cells by measuring calcium mobilization
Measurement: IC50 = 13.8 nM (pChEMBL 7.860000133514404)
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at cloned muscarinic M1 receptor expressed in CHO cells by measuring calcium mobilization
Measurement: IC50 = 125.5 nM (pChEMBL 6.900000095367432)
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at cloned muscarinic M1 receptor expressed in CHO cells by measuring calcium mobilization
Measurement: IC50 = 75.8 nM (pChEMBL 7.119999885559082)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P48066
Assay: Inhibition of human GAT3 transfected in CHO cells assessed as [3H]GABA uptake after 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [3H]neurotensin from human NTS1 receptor expressed in CHO cells
Measurement: Ki = 1 nM (pChEMBL 9)
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 = 23465 nM (pChEMBL 4.630000114440918)
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(OC(F)F)ccc3ccccc23)c2ccccc2OC12CCOCC2
InChIKey: GKZPMFPKQMBXTM-AVRWGWEMSA-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 = 36200 nM (pChEMBL 4.440000057220459)
Descriptors: MW 539.58, ALogP 4.01, HBA 6, HBD 2, PSA 89.13, QED 0.47
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCc2ccccc2N(Cc2ccc(C)c3ccccc23)C1=O
InChIKey: NEWXWFKQKHOKBT-MBSDFSHPSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: TR-FRET Assay: The peptide AVPIAQKSEK-(ε-biotin)-OH (SEQ ID NO: 1) 1:2 TFA (Peptide A) was identified as a substrate for the TR-FRET assay by screening the 6× Histidine-tagged (SEQ ID NO: 2) BIR2 domain and BIR3 domain of XIAP against a set of 29 peptides synthesized based on sequences reported by Sweeny et al. (Biochemistry, 2006, 45, 14740 14748). The peptides were labeled with the fluorescent tags FITC or TAMRA and Kd values were determined by fluorescence polarization assay. The sequence AVPIAQKSEK (SEQ ID NO: 3) was identified as optimal for using in an assay. The peptide sequence was derivatized with biotin to provide AVPIAQKSEK-(ε-biotin)-OH (SEQ ID NO: 1) 1:2 TFA as the substrate for the TR-FRET assay.The XIAP protein sequence was obtained from the SWISS-PROT protein sequence database and the BIR2 and BIR3 domains were derived from that. The sequence of the BIR2 domain used for the TR-FRET assay is MRHHHHHHRDHFALDRPSETHADYLLRTGQVVDISDTIYPRNPAMYSEEARLKSFQNW PDYAHLTPRELASAGLYYTGIGDQVQCFACGGKLKNWEPGDRAWSEHRRHFPNCFFVL GRNLNIRSE (SEQ ID NO: 4).The sequence of the BIR3 domain used for the TR-FRET assay is MRHHHHHHRSDAVSSDRNFPNSTNLPRNPSMADYEARIFTFGTWIYSVNKEQLARAGF YALGEGDKVKCFHCGGGLTDWKPSEDPWEQHAKWYPGCKYLLEQKGQEYINNIHLTH SLEECLVRTT (SEQ ID NO: 5).Ten nanomolar of 6× Histidine-tagged (SEQ ID NO: 2) 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-(ε-biotin)-OH (SEQ ID NO: 1) 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/niL 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 > 54800 nM (pChEMBL 4.261000156402588)
Descriptors: MW 415.54, ALogP 3.72, HBA 3, HBD 2, PSA 61.44, QED 0.67
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCc2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
InChIKey: PVSLHWGWLULYNF-AOMKIAJQSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: TR-FRET Assay: The peptide AVPIAQKSEK-(ε-biotin)-OH (SEQ ID NO: 1) 1:2 TFA (Peptide A) was identified as a substrate for the TR-FRET assay by screening the 6× Histidine-tagged (SEQ ID NO: 2) BIR2 domain and BIR3 domain of XIAP against a set of 29 peptides synthesized based on sequences reported by Sweeny et al. (Biochemistry, 2006, 45, 14740 14748). The peptides were labeled with the fluorescent tags FITC or TAMRA and Kd values were determined by fluorescence polarization assay. The sequence AVPIAQKSEK (SEQ ID NO: 3) was identified as optimal for using in an assay. The peptide sequence was derivatized with biotin to provide AVPIAQKSEK-(ε-biotin)-OH (SEQ ID NO: 1) 1:2 TFA as the substrate for the TR-FRET assay.The XIAP protein sequence was obtained from the SWISS-PROT protein sequence database and the BIR2 and BIR3 domains were derived from that. The sequence of the BIR2 domain used for the TR-FRET assay is MRHHHHHHRDHFALDRPSETHADYLLRTGQVVDISDTIYPRNPAMYSEEARLKSFQNW PDYAHLTPRELASAGLYYTGIGDQVQCFACGGKLKNWEPGDRAWSEHRRHFPNCFFVL GRNLNIRSE (SEQ ID NO: 4).The sequence of the BIR3 domain used for the TR-FRET assay is MRHHHHHHRSDAVSSDRNFPNSTNLPRNPSMADYEARIFTFGTWIYSVNKEQLARAGF YALGEGDKVKCFHCGGGLTDWKPSEDPWEQHAKWYPGCKYLLEQKGQEYINNIHLTH SLEECLVRTT (SEQ ID NO: 5).Ten nanomolar of 6× Histidine-tagged (SEQ ID NO: 2) 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-(ε-biotin)-OH (SEQ ID NO: 1) 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/niL 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 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 510.43, ALogP 4.18, HBA 4, HBD 2, PSA 70.67, QED 0.52
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCc2ccccc2N(CCc2ccccc2)C1=O
InChIKey: JYYUDJWYURZBGU-LPHOPBHVSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: TR-FRET Assay: The peptide AVPIAQKSEK-(ε-biotin)-OH (SEQ ID NO: 1) 1:2 TFA (Peptide A) was identified as a substrate for the TR-FRET assay by screening the 6× Histidine-tagged (SEQ ID NO: 2) BIR2 domain and BIR3 domain of XIAP against a set of 29 peptides synthesized based on sequences reported by Sweeny et al. (Biochemistry, 2006, 45, 14740 14748). The peptides were labeled with the fluorescent tags FITC or TAMRA and Kd values were determined by fluorescence polarization assay. The sequence AVPIAQKSEK (SEQ ID NO: 3) was identified as optimal for using in an assay. The peptide sequence was derivatized with biotin to provide AVPIAQKSEK-(ε-biotin)-OH (SEQ ID NO: 1) 1:2 TFA as the substrate for the TR-FRET assay.The XIAP protein sequence was obtained from the SWISS-PROT protein sequence database and the BIR2 and BIR3 domains were derived from that. The sequence of the BIR2 domain used for the TR-FRET assay is MRHHHHHHRDHFALDRPSETHADYLLRTGQVVDISDTIYPRNPAMYSEEARLKSFQNW PDYAHLTPRELASAGLYYTGIGDQVQCFACGGKLKNWEPGDRAWSEHRRHFPNCFFVL GRNLNIRSE (SEQ ID NO: 4).The sequence of the BIR3 domain used for the TR-FRET assay is MRHHHHHHRSDAVSSDRNFPNSTNLPRNPSMADYEARIFTFGTWIYSVNKEQLARAGF YALGEGDKVKCFHCGGGLTDWKPSEDPWEQHAKWYPGCKYLLEQKGQEYINNIHLTH SLEECLVRTT (SEQ ID NO: 5).Ten nanomolar of 6× Histidine-tagged (SEQ ID NO: 2) 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-(ε-biotin)-OH (SEQ ID NO: 1) 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/niL 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 > 54200 nM (pChEMBL 4.265999794006348)
Descriptors: MW 365.48, ALogP 2.3, HBA 3, HBD 2, PSA 61.44, QED 0.83
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(OC)cnc3ccccc23)c2ccccc2OC12CCOCC2
InChIKey: PCTAPXHACYCSMY-AVRWGWEMSA-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 = 22760 nM (pChEMBL 4.639999866485596)
Descriptors: MW 504.59, ALogP 2.81, HBA 7, HBD 2, PSA 102.02, QED 0.53
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCc2ccccc2N(Cc2cccc3ccccc23)C1=O
InChIKey: QERVKMZSJHVORT-JTSKRJEESA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: TR-FRET Assay: The peptide AVPIAQKSEK-(ε-biotin)-OH (SEQ ID NO: 1) 1:2 TFA (Peptide A) was identified as a substrate for the TR-FRET assay by screening the 6× Histidine-tagged (SEQ ID NO: 2) BIR2 domain and BIR3 domain of XIAP against a set of 29 peptides synthesized based on sequences reported by Sweeny et al. (Biochemistry, 2006, 45, 14740 14748). The peptides were labeled with the fluorescent tags FITC or TAMRA and Kd values were determined by fluorescence polarization assay. The sequence AVPIAQKSEK (SEQ ID NO: 3) was identified as optimal for using in an assay. The peptide sequence was derivatized with biotin to provide AVPIAQKSEK-(ε-biotin)-OH (SEQ ID NO: 1) 1:2 TFA as the substrate for the TR-FRET assay.The XIAP protein sequence was obtained from the SWISS-PROT protein sequence database and the BIR2 and BIR3 domains were derived from that. The sequence of the BIR2 domain used for the TR-FRET assay is MRHHHHHHRDHFALDRPSETHADYLLRTGQVVDISDTIYPRNPAMYSEEARLKSFQNW PDYAHLTPRELASAGLYYTGIGDQVQCFACGGKLKNWEPGDRAWSEHRRHFPNCFFVL GRNLNIRSE (SEQ ID NO: 4).The sequence of the BIR3 domain used for the TR-FRET assay is MRHHHHHHRSDAVSSDRNFPNSTNLPRNPSMADYEARIFTFGTWIYSVNKEQLARAGF YALGEGDKVKCFHCGGGLTDWKPSEDPWEQHAKWYPGCKYLLEQKGQEYINNIHLTH SLEECLVRTT (SEQ ID NO: 5).Ten nanomolar of 6× Histidine-tagged (SEQ ID NO: 2) 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-(ε-biotin)-OH (SEQ ID NO: 1) 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/niL 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 > 54200 nM (pChEMBL 4.265999794006348)
Descriptors: MW 401.51, ALogP 3.41, HBA 3, HBD 2, PSA 61.44, QED 0.69
Compound (SMILES): COc1ccc2cc(Br)ccc2c1CN1C(=O)[C@@H](NC(=O)[C@@H](N)[C@H](C)O)CCc2ccccc21
InChIKey: YRFALZLFBOWGKJ-WIRXAFICSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: TR-FRET Assay: The peptide AVPIAQKSEK-(ε-biotin)-OH (SEQ ID NO: 1) 1:2 TFA (Peptide A) was identified as a substrate for the TR-FRET assay by screening the 6× Histidine-tagged (SEQ ID NO: 2) BIR2 domain and BIR3 domain of XIAP against a set of 29 peptides synthesized based on sequences reported by Sweeny et al. (Biochemistry, 2006, 45, 14740 14748). The peptides were labeled with the fluorescent tags FITC or TAMRA and Kd values were determined by fluorescence polarization assay. The sequence AVPIAQKSEK (SEQ ID NO: 3) was identified as optimal for using in an assay. The peptide sequence was derivatized with biotin to provide AVPIAQKSEK-(ε-biotin)-OH (SEQ ID NO: 1) 1:2 TFA as the substrate for the TR-FRET assay.The XIAP protein sequence was obtained from the SWISS-PROT protein sequence database and the BIR2 and BIR3 domains were derived from that. The sequence of the BIR2 domain used for the TR-FRET assay is MRHHHHHHRDHFALDRPSETHADYLLRTGQVVDISDTIYPRNPAMYSEEARLKSFQNW PDYAHLTPRELASAGLYYTGIGDQVQCFACGGKLKNWEPGDRAWSEHRRHFPNCFFVL GRNLNIRSE (SEQ ID NO: 4).The sequence of the BIR3 domain used for the TR-FRET assay is MRHHHHHHRSDAVSSDRNFPNSTNLPRNPSMADYEARIFTFGTWIYSVNKEQLARAGF YALGEGDKVKCFHCGGGLTDWKPSEDPWEQHAKWYPGCKYLLEQKGQEYINNIHLTH SLEECLVRTT (SEQ ID NO: 5).Ten nanomolar of 6× Histidine-tagged (SEQ ID NO: 2) 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-(ε-biotin)-OH (SEQ ID NO: 1) 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/niL 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 > 54800 nM (pChEMBL 4.261000156402588)
Descriptors: MW 526.43, ALogP 3.28, HBA 5, HBD 3, PSA 104.89, QED 0.46