lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[N@+]1(CCCc2ccccc2)C2CCC1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2.[Br-]
InChIKey: CKBPDZNBKMAPCI-WYHMBPENSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human muscarinic acetylcholine M3 receptor expressed in CHO cells assessed as inhibition of Ach-induced calcium mobilization by FLIPR analysis
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 449.66, ALogP 6.91, HBA 1, HBD 0, PSA 23.79, QED 0.34
Compound (SMILES): CCn1cc(NC(=O)Cc2ccc(Oc3ccnc4cc(OC)c(OC)cc34)cn2)cn1
InChIKey: HPPAKEIARRFUBB-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 433.47, ALogP 3.84, HBA 8, HBD 1, PSA 100.39, QED 0.45
Compound (SMILES): CCc1[nH]nc(NC(=O)Cc2ncc(Oc3ccnc4cc(OC)c(OC)cc34)cc2OC)c1C
InChIKey: OVKRRHLOFQLWRN-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 477.52, ALogP 4.22, HBA 8, HBD 2, PSA 120.48, QED 0.37
Compound (SMILES): CCOc1cc2nccc(Oc3cnc(CC(=O)Nc4n[nH]c(CC)c4C)c(OC)c3)c2cc1OC
InChIKey: LQNNUQKZSZVOBC-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 491.55, ALogP 4.61, HBA 8, HBD 2, PSA 120.48, QED 0.33
Compound (SMILES): COc1ccc2c(Oc3ccc(CC(=O)Nc4cn(C)nc4C)c(OC)c3)ccnc2c1.O=S(=O)(O)O
InChIKey: KBSBJZXYFDQQMQ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.48, ALogP 4.27, HBA 7, HBD 1, PSA 87.5, QED 0.47
Compound (SMILES): O=C(O)c1cccc(Nc2ccc([N+](=O)[O-])c3ccccc23)c1
InChIKey: ZLIDMWNTWSBTSM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 assessed as enzyme catalyzed oxidation of S-tetralol by fluorimetric assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 308.29, ALogP 4.19, HBA 4, HBD 2, PSA 92.47, QED 0.56
Compound (SMILES): CN1CCN(c2ccc(C(c3ccccc3)C34CC5CC(CC(C5)C3)C4)cc2)CC1
InChIKey: ZLOIGSNUNDZINZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)pentazocine from sigma-1 receptor expressed in human Jurkat cell membranes after 2 hrs by liquid scintillation spectroscopy
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 400.61, ALogP 5.79, HBA 2, HBD 0, PSA 6.48, QED 0.64
Compound (SMILES): CCN1CCN(c2ccc(C(c3ccccc3)C34CC5CC(CC(C5)C3)C4)cc2)CC1
InChIKey: YVRGGVNLKYVRQU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)pentazocine from sigma-1 receptor expressed in human Jurkat cell membranes after 2 hrs by liquid scintillation spectroscopy
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 414.64, ALogP 6.18, HBA 2, HBD 0, PSA 6.48, QED 0.58
Compound (SMILES): c1ccc(C(c2ccc(N3CCN(C4CCCCC4)CC3)cc2)C23CC4CC(CC(C4)C2)C3)cc1
InChIKey: MBKZYAWDLFDILI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)pentazocine from sigma-1 receptor expressed in human Jurkat cell membranes after 2 hrs by liquid scintillation spectroscopy
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 468.73, ALogP 7.49, HBA 2, HBD 0, PSA 6.48, QED 0.45
Compound (SMILES): c1ccc(CN2CCN(c3ccc(C(c4ccccc4)C45CC6CC(CC(C6)C4)C5)cc3)CC2)cc1
InChIKey: WSPLMIUNFMARHE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)pentazocine from sigma-1 receptor expressed in human Jurkat cell membranes after 2 hrs by liquid scintillation spectroscopy
Measurement: IC50 = 63.3 nM (pChEMBL 7.199999809265137)
Descriptors: MW 476.71, ALogP 7.36, HBA 2, HBD 0, PSA 6.48, QED 0.37
Compound (SMILES): c1ccc(C(c2ccc(N3CCNCC3)cc2)C23CC4CC(CC(C4)C2)C3)cc1
InChIKey: HBXNTQUIWJGXNY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)pentazocine from sigma-1 receptor expressed in human Jurkat cell membranes after 2 hrs by liquid scintillation spectroscopy
Measurement: IC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 386.58, ALogP 5.44, HBA 2, HBD 1, PSA 15.27, QED 0.75
Compound (SMILES): c1ccc(C(c2ccc(N3CCOCC3)cc2)C23CC4CC(CC(C4)C2)C3)cc1
InChIKey: KBPHQNDPEWHCHW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)pentazocine from sigma-1 receptor expressed in human Jurkat cell membranes after 2 hrs by liquid scintillation spectroscopy
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 387.57, ALogP 5.87, HBA 2, HBD 0, PSA 12.47, QED 0.65
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@@H](CCCCN)NC(=O)CNCC(=O)NCCNS(=O)(=O)c1cccc2cnccc12)C(N)=O
InChIKey: GODKDUQYNUXWBG-SUQQTWRBSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Displacement of fluorescent-ARC-1042 from His6-tagged recombinant human ROCK2 by fluorescence anisotropy assay
Measurement: Kd = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 1543.88
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@@H](CCCCN)NC(=O)CCNC(=O)CNCC(=O)NCCNS(=O)(=O)c1cccc2cnccc12)C(N)=O
InChIKey: KQYHBORNRULETM-HAVSUIOUSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Displacement of fluorescent-ARC-1042 from His6-tagged recombinant human ROCK2 by fluorescence anisotropy assay
Measurement: Kd = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 1614.96
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CNCC(=O)NCCNS(=O)(=O)c1cccc2cnccc12)C(N)=O
InChIKey: AYVCGIORGGQZLM-HLPCWDLKSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Displacement of fluorescent-ARC-1042 from His6-tagged recombinant human ROCK2 by fluorescence anisotropy assay
Measurement: Kd = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 1302.55
Compound (SMILES): C=S(=O)(O)c1ccc2c(c1)C(C)(C)C1=[N+]2CCC2OC3CCN4C(=C3C=C12)C(C)(C)c1cc(CC(=O)NCCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCCCNCCNS(=O)(=O)c2cccc3cnccc23)C(N)=O)ccc14
InChIKey: LBELPXKBSWIZDQ-GRBGTUGSSA-O
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Binding affinity to His6-tagged recombinant human AKT3 S472D mutant by fluorescence anisotropy assay
Measurement: Kd = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 2268.88
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@@H](CCCCN)NC(=O)CCCCCCCN1CCCN(S(=O)(=O)c2cccc3cnccc23)CC1)C(N)=O
InChIKey: XJVDVWLKPCDPAA-UJTUJTOWSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Displacement of fluorescent-ARC-583/ARC-1042/ARC-1059 from His6-tagged recombinant human AKT3 S472D mutant by fluorescence anisotropy assay
Measurement: Kd = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 986.3, ALogP 0.54, HBA 12, HBD 12, PSA 362.82, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@@H](CCCCN)NC(=O)CCCCCCCN1CCCN(S(=O)(=O)c2cccc3cnccc23)CC1)C(N)=O
InChIKey: GEFZKSCXGJGQEM-HABJHIKCSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Displacement of fluorescent-ARC-1063 from His6-tagged recombinant human ROCK2 by luminescence intensity assay
Measurement: Kd = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 1611.06
Compound (SMILES): CN(C)c1ccc2c(c1)OC1=CC(N(C)C)C=CC1=C2c1ccc(C(=O)O)cc1C(=O)N[C@H](CCCCN)C(=O)NC(=N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCNCCNS(=O)(=O)c1cccc2cnccc12)C(N)=O
InChIKey: UIWMVSPVUCYEJT-BCUHWZKVSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Binding affinity to His6-tagged recombinant human AKT3 S472D mutant by fluorescence anisotropy assay
Measurement: Kd = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 1844.24
Compound (SMILES): Clc1ccc(-c2csc(Nc3ccc(Oc4ccccc4)cc3)n2)cc1
InChIKey: NDCHOZNNVSQVJC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.88, ALogP 7, HBA 4, HBD 1, PSA 34.15, QED 0.41
Compound (SMILES): Clc1ccc(-c2csc(Nc3ccc4c(c3)OCO4)n2)cc1
InChIKey: HOTWNGAQTMQYHJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 by fluorescence assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 330.8, ALogP 4.94, HBA 5, HBD 1, PSA 43.38, QED 0.74
Compound (SMILES): COc1cccc(Nc2nc(-c3ccc(Cl)cc3)cs2)c1
InChIKey: ACXKDXTUVJOMKX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 by fluorescence assay
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 316.81, ALogP 5.22, HBA 4, HBD 1, PSA 34.15, QED 0.72
Compound (SMILES): CN(c1ccc(O)cc1)c1nc(-c2ccc(Cl)cc2)cs1
InChIKey: FCEGYDMHSUAVRK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 by fluorescence assay
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 316.81, ALogP 4.94, HBA 4, HBD 1, PSA 36.36, QED 0.74
Compound (SMILES): COc1ccc(Nc2nc(-c3ccc(Cl)cc3)c(C)s2)cc1
InChIKey: KMIMBUITWSNWCW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 330.84, ALogP 5.52, HBA 4, HBD 1, PSA 34.15, QED 0.68
Compound (SMILES): c1ccc(Oc2ccc(Nc3nc(-c4ccccc4)cs3)cc2)cc1
InChIKey: HADMQKINUUYMLC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 344.44, ALogP 6.35, HBA 4, HBD 1, PSA 34.15, QED 0.46
Compound (SMILES): Fc1ccc(-c2csc(Nc3ccc(Oc4ccccc4)cc3)n2)cc1
InChIKey: STKTYKKUOJJZPR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 362.43, ALogP 6.49, HBA 4, HBD 1, PSA 34.15, QED 0.44
Compound (SMILES): COc1ccc(Nc2nc(-c3ccc(C)c(C)c3)cs2)cc1
InChIKey: IOMQXDDCAOSITN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 by fluorescence assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 310.42, ALogP 5.18, HBA 4, HBD 1, PSA 34.15, QED 0.72
Compound (SMILES): COc1ccc(-c2csc(Nc3ccc(C)cc3)n2)cc1
InChIKey: KUSZSJKYIJJGIU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 by fluorescence assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 296.4, ALogP 4.87, HBA 4, HBD 1, PSA 34.15, QED 0.75
Compound (SMILES): Clc1ccccc1-c1csc(Nc2ccc3c(c2)OCO3)n1
InChIKey: OKSGHBGVUFNOOY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 by fluorescence assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 330.8, ALogP 4.94, HBA 5, HBD 1, PSA 43.38, QED 0.74
Compound (SMILES): COc1ccccc1-c1csc(Nc2ccc3c(c2)OCO3)n1
InChIKey: QWXUMVQWVLLOKZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 by fluorescence assay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 326.38, ALogP 4.29, HBA 6, HBD 1, PSA 52.61, QED 0.77
Compound (SMILES): COc1cccc(-c2csc(Nc3ccc4c(c3)OCO4)n2)c1
InChIKey: DCDFZCCMGRLMFA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 by fluorescence assay
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 326.38, ALogP 4.29, HBA 6, HBD 1, PSA 52.61, QED 0.77
Compound (SMILES): COc1ccc(-c2csc(Nc3ccc4c(c3)OCO4)n2)cc1
InChIKey: GZJYAXMWPBJOGY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 by fluorescence assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 326.38, ALogP 4.29, HBA 6, HBD 1, PSA 52.61, QED 0.77
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C
InChIKey: FKRSSPOQAMALKA-CUPIEXAXSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 738.89, ALogP 6.22, HBA 8, HBD 4, PSA 174.64, QED 0.14
Compound (SMILES): O=C(Nc1ccc(-c2nnc(NCCCN3CCCCC3)o2)cc1)c1cccc(F)c1
InChIKey: QFMZCKQBEUMUCY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in GH4C1 cells by FLIPR assay
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 423.49, ALogP 4.42, HBA 6, HBD 2, PSA 83.29, QED 0.52
Compound (SMILES): O=C(Nc1ccc(-c2nnc(NCCCN3CCCCC3)o2)cc1)c1ccc(F)cc1
InChIKey: QSTGKJAONZGCFL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in GH4C1 cells by FLIPR assay
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 423.49, ALogP 4.42, HBA 6, HBD 2, PSA 83.29, QED 0.52
Compound (SMILES): O=C(Nc1ccc(-c2nnc(NCCCN3CCCCC3)o2)cc1)c1c(F)cccc1F
InChIKey: LYOGAFJLMXTLFB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in GH4C1 cells by FLIPR assay
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 441.48, ALogP 4.56, HBA 6, HBD 2, PSA 83.29, QED 0.5
Compound (SMILES): O=C(Nc1ccc(-c2nnc(NCCCN3CCCCC3)o2)cc1)C1CCCC1
InChIKey: XYMQGCHUXQMBNK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in GH4C1 cells by FLIPR assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 397.52, ALogP 4.15, HBA 6, HBD 2, PSA 83.29, QED 0.65
Compound (SMILES): O=C(Nc1ccc(-c2nnc(NCCCN3CCCCC3)o2)cc1)C1CCCCC1
InChIKey: PBRSZGRQNRVBHT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in GH4C1 cells by FLIPR assay
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 411.55, ALogP 4.54, HBA 6, HBD 2, PSA 83.29, QED 0.62
Compound (SMILES): O=C(Nc1ccc(-c2nnc(NCCCN3CCCCC3)o2)cc1)C1CCCCCC1
InChIKey: ZBNQIQUZRBAXNF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in GH4C1 cells by FLIPR assay
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 425.58, ALogP 4.93, HBA 6, HBD 2, PSA 83.29, QED 0.46
Compound (SMILES): O=C(Nc1ccc(-c2nnc(NCCCN3CCCCC3)o2)cc1F)c1ccccc1F
InChIKey: PQAMCOCBWGNJOS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in GH4C1 cells by FLIPR assay
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 441.48, ALogP 4.56, HBA 6, HBD 2, PSA 83.29, QED 0.5
Compound (SMILES): CCc1cc(-c2nnc(NCCCN3CCCCC3)o2)ccc1NC(=O)c1ccccc1F
InChIKey: ATRLPAHJWMKNBX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in GH4C1 cells by FLIPR assay
Measurement: EC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 451.55, ALogP 4.98, HBA 6, HBD 2, PSA 83.29, QED 0.45
Compound (SMILES): Cc1cc(-c2nnc(NCCCN3CCCCC3)o2)ccc1NC(=O)c1ccccc1F
InChIKey: YMXQLZMDAPPYKA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in GH4C1 cells by FLIPR assay
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 437.52, ALogP 4.72, HBA 6, HBD 2, PSA 83.29, QED 0.5
Compound (SMILES): O=C(Nc1ccc(-c2nnc(NCCCN3CCCCC3)o2)c(Cl)c1)c1ccccc1F
InChIKey: MFQYPOZQHNZYGW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in GH4C1 cells by FLIPR assay
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 457.94, ALogP 5.07, HBA 6, HBD 2, PSA 83.29, QED 0.46
Compound (SMILES): Cc1cc(NC(=O)c2ccccc2F)ccc1-c1nnc(NCCCN2CCCCC2)o1
InChIKey: LQLBQZWNCWVUDR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in GH4C1 cells by FLIPR assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 437.52, ALogP 4.72, HBA 6, HBD 2, PSA 83.29, QED 0.5
Compound (SMILES): COc1cc(NC(=O)c2ccccc2F)ccc1-c1nnc(NCCCN2CCOCC2)o1
InChIKey: KEFVASIGMVPSQU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in GH4C1 cells by FLIPR assay
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 455.49, ALogP 3.27, HBA 8, HBD 2, PSA 101.75, QED 0.47
Compound (SMILES): CCOc1cc(NC(=O)c2ccccc2F)ccc1-c1nnc(NCCCN2CCCCC2)o1
InChIKey: JSCNLNDQBRNVIX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in GH4C1 cells by FLIPR assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 467.55, ALogP 4.81, HBA 7, HBD 2, PSA 92.52, QED 0.41
Compound (SMILES): O=C(Nc1ccc(-c2nnc(NCCCN3CCCCC3)o2)c(F)c1)c1ccccc1F
InChIKey: NCQMWVKUWZGXIY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in GH4C1 cells by FLIPR assay
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 441.48, ALogP 4.56, HBA 6, HBD 2, PSA 83.29, QED 0.5
Compound (SMILES): O=C(Nc1ccc(-c2nnc(NCCCN3CCCCC3)o2)c(C(F)(F)F)c1)c1ccccc1F
InChIKey: KVDQWUVURWICGP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in GH4C1 cells by FLIPR assay
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 491.49, ALogP 5.43, HBA 6, HBD 2, PSA 83.29, QED 0.32
Compound (SMILES): CCc1cc(NC(=O)c2ccccc2F)ccc1-c1nnc(NCCCN2CCCCC2)o1
InChIKey: WISMAYYAAISQCZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in GH4C1 cells by FLIPR assay
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 451.55, ALogP 4.98, HBA 6, HBD 2, PSA 83.29, QED 0.45
Compound (SMILES): CCc1sc(Nc2ccc(OC)cc2)nc1C
InChIKey: UHPXZZAYSWOFDP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 248.35, ALogP 3.77, HBA 4, HBD 1, PSA 34.15, QED 0.89
Compound (SMILES): CCc1sc(Nc2ccc(Oc3ccccc3)cc2)nc1C
InChIKey: ZEFVHFCICSVMAK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 310.42, ALogP 5.55, HBA 4, HBD 1, PSA 34.15, QED 0.67
Compound (SMILES): Cc1nc(Nc2ccc(Oc3ccccc3)cc2)sc1C(C)O
InChIKey: RUVLIPXHIOLFFG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 326.42, ALogP 5.04, HBA 5, HBD 2, PSA 54.38, QED 0.69
Compound (SMILES): CC(C)[C@]1(C)SC(N[C@H]2C[C@H]3C[C@@H]2C[C@@H]3O)=NC1=O
InChIKey: VXWZKCPEMUMBQL-WCCFOQQASA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in Escherichia coli using [3H]cortisone as substrate by scintillation proximity assay
Measurement: Ki = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 282.41, ALogP 1.78, HBA 4, HBD 2, PSA 61.69, QED 0.81
Compound (SMILES): CC(C)[C@]1(C)SC(N[C@H]2C[C@H]3C[C@@H]2C[C@H]3O)=NC1=O
InChIKey: VXWZKCPEMUMBQL-QEGBUVANSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in Escherichia coli using [3H]cortisone as substrate by scintillation proximity assay
Measurement: Ki = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 282.41, ALogP 1.78, HBA 4, HBD 2, PSA 61.69, QED 0.81
Compound (SMILES): CC(C)[C@]1(C)SC(N[C@H]2C[C@H]3C[C@@H]2CC3=O)=NC1=O
InChIKey: AFXLZRLKIFZPEL-RBQUTUCGSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in Escherichia coli using [3H]cortisone as substrate by scintillation proximity assay
Measurement: Ki = 23.5 nM (pChEMBL 7.630000114440918)
Descriptors: MW 280.39, ALogP 1.99, HBA 4, HBD 1, PSA 58.53, QED 0.84
Compound (SMILES): CC(C)[C@]1(C)SC(N[C@H]2C[C@H]3C[C@@H]2[C@H](O)C3)=NC1=O
InChIKey: KIYQVTDQWYFUPA-SLVJWFQDSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in Escherichia coli using [3H]cortisone as substrate by scintillation proximity assay
Measurement: Ki = 449 nM (pChEMBL 6.349999904632568)
Descriptors: MW 282.41, ALogP 1.78, HBA 4, HBD 2, PSA 61.69, QED 0.81
Compound (SMILES): C[C@@]1([C@@H](O)CO)SC(N[C@H]2C[C@@H]3CC[C@H]2C3)=NC1=O
InChIKey: KFZWOSPQGLCOEJ-VQAIZDJRSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in Escherichia coli using [3H]cortisone as substrate by scintillation proximity assay
Measurement: Ki = 37.3 nM (pChEMBL 7.429999828338623)
Descriptors: MW 284.38, ALogP 0.51, HBA 5, HBD 3, PSA 81.92, QED 0.7
Compound (SMILES): C[C@@]1([C@H](O)CO)SC(N[C@H]2C[C@@H]3CC[C@H]2C3)=NC1=O
InChIKey: KFZWOSPQGLCOEJ-ASKWGEHWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in Escherichia coli using [3H]cortisone as substrate by scintillation proximity assay
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 284.38, ALogP 0.51, HBA 5, HBD 3, PSA 81.92, QED 0.7
Compound (SMILES): CC(O)(O)[C@]1(C)SC(N[C@H]2C[C@@H]3CC[C@H]2C3)=NC1=O
InChIKey: MZZWLGMEXRVLLY-JDVQERKKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in Escherichia coli using [3H]cortisone as substrate by scintillation proximity assay
Measurement: Ki = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 284.38, ALogP 0.85, HBA 5, HBD 3, PSA 81.92, QED 0.66
Compound (SMILES): C=C(C)[C@]1(C)SC(N[C@H]2C[C@@H]3CC[C@H]2C3)=NC1=O
InChIKey: WAZMEXFELKVLGG-ZHPDPMBESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in Escherichia coli using [3H]cortisone as substrate by scintillation proximity assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 264.39, ALogP 2.73, HBA 3, HBD 1, PSA 41.46, QED 0.78
Compound (SMILES): COC(=O)c1cccc(-c2ccc(-c3ccc(CN(C(=O)CN(C)S(=O)(=O)c4ccc(C)cc4)c4ccc(C(=O)O)c(O)c4)cc3)cc2)c1
InChIKey: LXXBORWQOCZOIL-UHFFFAOYSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of papaya papain assessed as Z-Phe-Arg-pNA hydrolysis by fluorometric kinetic-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 678.76, ALogP 6.37, HBA 7, HBD 2, PSA 141.52, QED 0.15
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccc(-c3ccc(-c4ccc(C(N)=O)cc4)cc3)cc2)c2ccc(C(=O)O)c(O)c2)cc1
InChIKey: KOVXOSJQVVRPFQ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 5B (SINGLE PROTEIN), Homo sapiens
UniProt: P51692
Assay: Displacement of 5-carboxyfluorescein-labeled GpYLVLDKW from the STAT5b-SH2 domain after 15 mins by fluorescent polarization assay
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 663.75, ALogP 5.69, HBA 6, HBD 3, PSA 158.31, QED 0.16
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccc(C3CCN(S(=O)(=O)c4ccc(C#N)cc4)CC3)cc2)c2ccc(C(=O)O)c(O)c2)cc1
InChIKey: SPAFCKGZPNCDEP-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 5B (SINGLE PROTEIN), Homo sapiens
UniProt: P51692
Assay: Displacement of 5-carboxyfluorescein-labeled GpYLVLDKW from the STAT5b-SH2 domain after 15 mins by fluorescent polarization assay
Measurement: Ki = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 716.84, ALogP 4.69, HBA 8, HBD 2, PSA 176.39, QED 0.22
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccc(C3CCN(c4ccc(C(N)=O)cc4)CC3)cc2)c2ccc(C(=O)O)c(O)c2)cc1
InChIKey: SNSKABVPQWBANT-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 5B (SINGLE PROTEIN), Homo sapiens
UniProt: P51692
Assay: Displacement of 5-carboxyfluorescein-labeled GpYLVLDKW from the STAT5b-SH2 domain after 15 mins by fluorescent polarization assay
Measurement: Ki = 10100 nM (pChEMBL 5)
Descriptors: MW 670.79, ALogP 4.74, HBA 7, HBD 3, PSA 161.55, QED 0.21
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)C(=O)OC(C)(C)C)cc1
InChIKey: PZIAIBCFVUIGPT-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 5B (SINGLE PROTEIN), Homo sapiens
UniProt: P51692
Assay: Displacement of 5-carboxyfluorescein-labeled GpYLVLDKW from the STAT5b-SH2 domain after 15 mins by fluorescent polarization assay
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 636.77, ALogP 6.61, HBA 7, HBD 2, PSA 141.52, QED 0.27
Compound (SMILES): COc1cc(Nc2nccc(N3CCC[C@H](C(=O)NCc4ccc(OC(F)(F)F)cc4)C3)n2)cc(OC)c1OC
InChIKey: GBYYHFNOPGCXMC-SFHVURJKSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human N-terminal GST-fused IGF1R cytoplasmic domain (960 to 1367) expressed in Hi5 cells using Biotin- Ahx- EEEEAYGWLDF-OH as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 798 nM (pChEMBL 6.099999904632568)
Descriptors: MW 561.56, ALogP 4.68, HBA 9, HBD 2, PSA 107.07, QED 0.37
Compound (SMILES): COc1cc(Nc2nccc(N3CCC[C@H](C(=O)NCc4ccccc4Cl)C3)n2)cc(OC)c1OC
InChIKey: BBNXACQTQYOMAC-SFHVURJKSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human N-terminal GST-fused IGF1R cytoplasmic domain (960 to 1367) expressed in Hi5 cells using Biotin- Ahx- EEEEAYGWLDF-OH as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 7080 nM (pChEMBL 5.150000095367432)
Descriptors: MW 512.01, ALogP 4.43, HBA 8, HBD 2, PSA 97.84, QED 0.44
Compound (SMILES): COc1cc(Nc2nccc(N3CCC[C@H](C(=O)NCc4cccc(Cl)c4)C3)n2)cc(OC)c1OC
InChIKey: YBYZNVHZPUSHTD-SFHVURJKSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human N-terminal GST-fused IGF1R cytoplasmic domain (960 to 1367) expressed in Hi5 cells using Biotin- Ahx- EEEEAYGWLDF-OH as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 512.01, ALogP 4.43, HBA 8, HBD 2, PSA 97.84, QED 0.44
Compound (SMILES): COc1cc(Nc2nccc(N3CCC[C@H](C(=O)NCc4ccc(Cl)cc4)C3)n2)cc(OC)c1OC
InChIKey: BJOYXJIBLVCOFN-SFHVURJKSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human N-terminal GST-fused IGF1R cytoplasmic domain (960 to 1367) expressed in Hi5 cells using Biotin- Ahx- EEEEAYGWLDF-OH as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 512.01, ALogP 4.43, HBA 8, HBD 2, PSA 97.84, QED 0.44
Compound (SMILES): COc1cc(Nc2nccc(N3CCC[C@H](C(=O)NCc4cccc([N+](=O)[O-])c4)C3)n2)cc(OC)c1OC
InChIKey: PZZSEHAIVIYFLT-SFHVURJKSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human N-terminal GST-fused IGF1R cytoplasmic domain (960 to 1367) expressed in Hi5 cells using Biotin- Ahx- EEEEAYGWLDF-OH as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 503 nM (pChEMBL 6.300000190734863)
Descriptors: MW 522.56, ALogP 3.69, HBA 10, HBD 2, PSA 140.98, QED 0.3
Compound (SMILES): COc1cc(Nc2nccc(N3CCC[C@H](C(=O)NCc4ccc([N+](=O)[O-])cc4)C3)n2)cc(OC)c1OC
InChIKey: GFXJBCQRPLHZFL-SFHVURJKSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human N-terminal GST-fused IGF1R cytoplasmic domain (960 to 1367) expressed in Hi5 cells using Biotin- Ahx- EEEEAYGWLDF-OH as substrate after 90 mins by TR-FRET assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 522.56, ALogP 3.69, HBA 10, HBD 2, PSA 140.98, QED 0.3
Compound (SMILES): COC(=O)c1cccc(CNC(=O)[C@H]2CCCN(c3ccnc(Nc4cc(OC)c(OC)c(OC)c4)n3)C2)c1
InChIKey: VTMFEXPPESJPGR-FQEVSTJZSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human N-terminal GST-fused IGF1R cytoplasmic domain (960 to 1367) expressed in Hi5 cells using Biotin- Ahx- EEEEAYGWLDF-OH as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 8890 nM (pChEMBL 5.050000190734863)
Descriptors: MW 535.6, ALogP 3.57, HBA 10, HBD 2, PSA 124.14, QED 0.37
Compound (SMILES): COC(=O)c1ccc(CNC(=O)[C@H]2CCCN(c3ccnc(Nc4cc(OC)c(OC)c(OC)c4)n3)C2)cc1
InChIKey: DDFJZBAXGSCTPS-FQEVSTJZSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human N-terminal GST-fused IGF1R cytoplasmic domain (960 to 1367) expressed in Hi5 cells using Biotin- Ahx- EEEEAYGWLDF-OH as substrate after 90 mins by TR-FRET assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 535.6, ALogP 3.57, HBA 10, HBD 2, PSA 124.14, QED 0.37
Compound (SMILES): COc1cc(Nc2nccc(N3CCC[C@H](C(=O)NCc4cccc(-c5ccccc5)c4)C3)n2)cc(OC)c1OC
InChIKey: DXZKJCRQTFPREF-VWLOTQADSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human N-terminal GST-fused IGF1R cytoplasmic domain (960 to 1367) expressed in Hi5 cells using Biotin- Ahx- EEEEAYGWLDF-OH as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 4230 nM (pChEMBL 5.369999885559082)
Descriptors: MW 553.66, ALogP 5.45, HBA 8, HBD 2, PSA 97.84, QED 0.27
Compound (SMILES): COc1cc(Nc2nccc(N3CCC[C@H](C(=O)NCc4ccc(-c5ccccc5)cc4)C3)n2)cc(OC)c1OC
InChIKey: XBWHJAYIDHYWKS-VWLOTQADSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human N-terminal GST-fused IGF1R cytoplasmic domain (960 to 1367) expressed in Hi5 cells using Biotin- Ahx- EEEEAYGWLDF-OH as substrate after 90 mins by TR-FRET assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 553.66, ALogP 5.45, HBA 8, HBD 2, PSA 97.84, QED 0.27
Compound (SMILES): COc1cc(Nc2nccc(N3CCC[C@H](C(=O)NCc4cccc(Oc5ccccc5)c4)C3)n2)cc(OC)c1OC
InChIKey: MTMPSUGSCASWJV-QHCPKHFHSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human N-terminal GST-fused IGF1R cytoplasmic domain (960 to 1367) expressed in Hi5 cells using Biotin- Ahx- EEEEAYGWLDF-OH as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 569.66, ALogP 5.57, HBA 9, HBD 2, PSA 107.07, QED 0.24
Compound (SMILES): COc1cc(Nc2nccc(N3CCC[C@H](C(=O)NCc4cccc(N5CCOCC5)c4)C3)n2)cc(OC)c1OC
InChIKey: UDJALEUTCWTIEP-QFIPXVFZSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human N-terminal GST-fused ALK cytoplasmic domain (1058 to 1620) expressed in SF9 cells using Biotin-Ahx- EQEDEPEGIYGVLF-OH as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 562.67, ALogP 3.62, HBA 10, HBD 2, PSA 110.31, QED 0.38
Compound (SMILES): COc1cc(Nc2nccc(N3CCC[C@@H](C(=O)NCc4ccc(C)cc4)C3)n2)cc(OC)c1OC
InChIKey: BAQAWVMHTOQJCI-HXUWFJFHSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human N-terminal GST-fused IGF1R cytoplasmic domain (960 to 1367) expressed in Hi5 cells using Biotin- Ahx- EEEEAYGWLDF-OH as substrate after 90 mins by TR-FRET assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 491.59, ALogP 4.09, HBA 8, HBD 2, PSA 97.84, QED 0.46
Compound (SMILES): Nc1nc2c(ncn2[C@H]2CCN(C(=O)P(=O)(O)O)C2)c(=O)[nH]1
InChIKey: IDQDEDVGZLDZLH-YFKPBYRVSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Competitive inhibition of PNP in human PBMC using MSEG as substrate by Dixon-plot analysis
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 328.23, ALogP -0.75, HBA 7, HBD 4, PSA 167.43, QED 0.52
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2CN(C(=O)P(=O)(O)O)C[C@@H]2O)c(=O)[nH]1
InChIKey: FVXOQJONSZSXSW-UHNVWZDZSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Competitive inhibition of PNP in human PBMC using MSEG as substrate by Dixon-plot analysis
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 344.22, ALogP -1.78, HBA 8, HBD 5, PSA 187.66, QED 0.39
Compound (SMILES): Cn1c(SCC(=O)[C@@]2(O)CC[C@@]3(C)[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)nc2ccccc21
InChIKey: NEPZSVKZUQUWAH-GVRKOPHQSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human H292 cells assessed as inhibition of TNF-induced IL8 production
Measurement: IC50 = 56.1 nM (pChEMBL 7.25)
Descriptors: MW 522.71, ALogP 4.86, HBA 7, HBD 2, PSA 92.42, QED 0.56
Compound (SMILES): C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CSc1nc2ccccc2o1
InChIKey: DNGVTSQZYJPHCI-ALCUMQOQSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human H292 cells assessed as inhibition of TNF-induced IL8 production
Measurement: IC50 = 26.7 nM (pChEMBL 7.570000171661377)
Descriptors: MW 495.64, ALogP 4.72, HBA 7, HBD 2, PSA 100.63, QED 0.59
Compound (SMILES): Cc1nc(SCC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)sc1C
InChIKey: OWZZHTDHOMLCGR-OKKNSTDLSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human H292 cells assessed as inhibition of TNF-induced IL8 production
Measurement: IC50 = 21.9 nM (pChEMBL 7.659999847412109)
Descriptors: MW 489.7, ALogP 4.65, HBA 7, HBD 2, PSA 87.49, QED 0.6
Compound (SMILES): C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CSc1ccc2ccccc2n1
InChIKey: YAMZICGYSATAPJ-QYPWACJRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human H292 cells assessed as inhibition of TNF-induced IL8 production
Measurement: IC50 = 89.3 nM (pChEMBL 7.050000190734863)
Descriptors: MW 505.68, ALogP 5.13, HBA 6, HBD 2, PSA 87.49, QED 0.56
Compound (SMILES): C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CSc1cnc2ccccc2n1
InChIKey: YVGVEIYXLRWWIA-LPQBECRNSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human H292 cells assessed as inhibition of TNF-induced IL8 production
Measurement: IC50 = 22.1 nM (pChEMBL 7.659999847412109)
Descriptors: MW 506.67, ALogP 4.52, HBA 7, HBD 2, PSA 100.38, QED 0.59
Compound (SMILES): C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CSc1nc2ncccc2o1
InChIKey: SDAAIGICWIKWHM-TZDXYYDNSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human H292 cells assessed as inhibition of TNF-induced IL8 production
Measurement: IC50 = 61.3 nM (pChEMBL 7.210000038146973)
Descriptors: MW 496.63, ALogP 4.12, HBA 8, HBD 2, PSA 113.52, QED 0.61
Compound (SMILES): C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CSc1nc2ncccc2s1
InChIKey: UVWUCKZSCUBVPC-TZDXYYDNSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human H292 cells assessed as inhibition of TNF-induced IL8 production
Measurement: IC50 = 59.1 nM (pChEMBL 7.230000019073486)
Descriptors: MW 512.7, ALogP 4.59, HBA 8, HBD 2, PSA 100.38, QED 0.58
Compound (SMILES): C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CSc1nnc(-c2ccccc2)o1
InChIKey: DBDYCEYZBUVHLW-WPJVYTRISA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human H292 cells assessed as inhibition of TNF-induced IL8 production
Measurement: IC50 = 29.2 nM (pChEMBL 7.539999961853027)
Descriptors: MW 522.67, ALogP 4.63, HBA 8, HBD 2, PSA 113.52, QED 0.55
Compound (SMILES): C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CSc1ccccn1
InChIKey: WXJFAXYGUMBPPE-FZNHGJLXSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human H292 cells assessed as inhibition of TNF-induced IL8 production
Measurement: IC50 = 23.8 nM (pChEMBL 7.619999885559082)
Descriptors: MW 455.62, ALogP 3.98, HBA 6, HBD 2, PSA 87.49, QED 0.67
Compound (SMILES): Cc1cccc(SCC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)n1
InChIKey: VWZSOSFXYJBTSQ-FOMYWIRZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human H292 cells assessed as inhibition of TNF-induced IL8 production
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 469.65, ALogP 4.29, HBA 6, HBD 2, PSA 87.49, QED 0.64
Compound (SMILES): C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CSc1ccc(Cl)c(Cl)c1
InChIKey: OVUYGYQTQANYIA-FSQLNXNWSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human H292 cells assessed as inhibition of TNF-induced IL8 production
Measurement: IC50 = 27.2 nM (pChEMBL 7.570000171661377)
Descriptors: MW 523.52, ALogP 5.89, HBA 5, HBD 2, PSA 74.6, QED 0.48
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCOc1ccc(-c2cc4ccccc4o2)cc1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: HNHWXSIUUXGOFM-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine as substrate by Ellman's method
Measurement: IC50 = 3590 nM (pChEMBL 5.449999809265137)
Descriptors: MW 558.61, ALogP 6.96, HBA 6, HBD 0, PSA 63.17, QED 0.16
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCOc1ccc(-c2cc4ccccc4o2)cc1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: ZHWDKRHVIIHAEM-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine as substrate by Ellman's method
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 572.64, ALogP 7.35, HBA 6, HBD 0, PSA 63.17, QED 0.14
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCOc1ccc(-c2cc4ccccc4[nH]2)cc1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: BIHKQSGNEMVBMH-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine as substrate by Ellman's method
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 557.63, ALogP 6.69, HBA 5, HBD 1, PSA 65.82, QED 0.17
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCOc1ccc(-c2cc4ccccc4[nH]2)cc1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: AFSOYGRWNHESRV-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine as substrate by Ellman's method
Measurement: IC50 = 774 nM (pChEMBL 6.110000133514404)
Descriptors: MW 571.65, ALogP 7.08, HBA 5, HBD 1, PSA 65.82, QED 0.16
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCOc1ccc(-c2nc4ccccc4s2)cc1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: XTSKRSWWXDSCDN-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine as substrate by Ellman's method
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 575.67, ALogP 6.82, HBA 7, HBD 0, PSA 62.92, QED 0.15
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCOc1ccc(-c2nc4ccccc4s2)cc1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: VZHBXAGJFBJPAA-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine as substrate by Ellman's method
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 589.69, ALogP 7.21, HBA 7, HBD 0, PSA 62.92, QED 0.14
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCOc1ccc(-c2nc4ccccc4o2)cc1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: YBFUJKZTZRZEFM-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine as substrate by Ellman's method
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 559.6, ALogP 6.35, HBA 7, HBD 0, PSA 76.06, QED 0.17
Compound (SMILES): O=C1CCNC(NC(=O)Nc2cccc(Cl)c2)=N1
InChIKey: ZHXSGXRAFLJYFN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO-K1 cells assessed as inhibition of glutamate-induced intracellular calcium mobilization
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 266.69, ALogP 1.34, HBA 3, HBD 3, PSA 82.59, QED 0.72
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2)c2ccc(C(=O)O)c(O)c2)C(=O)OC(C)(C)C)cc1
InChIKey: VZOHGLKGQFRDHD-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 5B (SINGLE PROTEIN), Homo sapiens
UniProt: P51692
Assay: Displacement of 5-carboxyfluorescein-labeled GpYLVLDKW from the STAT5b-SH2 domain after 15 mins by fluorescent polarization assay
Measurement: Ki = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 554.62, ALogP 4.56, HBA 7, HBD 2, PSA 141.52, QED 0.41
Compound (SMILES): OCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: FQIJPHXWIONJLF-JKOKRWQUSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H] epibatidine from rat alpha2beta2 nAChR by beta scintillation counting
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 248.33, ALogP 1.31, HBA 4, HBD 2, PSA 54.38, QED 0.8
Compound (SMILES): OCC[C@@H]1C[C@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: FQIJPHXWIONJLF-SCDSUCTJSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H] epibatidine from rat alpha2beta2 nAChR by beta scintillation counting
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 248.33, ALogP 1.31, HBA 4, HBD 2, PSA 54.38, QED 0.8
Compound (SMILES): CNC(=O)OCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: HGSHFGWWOPXUPH-WHOFXGATSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H] epibatidine from rat alpha2beta2 nAChR by beta scintillation counting
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 305.38, ALogP 1.67, HBA 5, HBD 2, PSA 72.48, QED 0.8
Compound (SMILES): CN(C)C(=O)OCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: ZPZKWVOWBPNQFC-NOLJZWGESA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H] epibatidine from rat alpha2beta2 nAChR by beta scintillation counting
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 319.41, ALogP 2.01, HBA 5, HBD 1, PSA 63.69, QED 0.83
Compound (SMILES): O=C(NC1CC1)OCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: YPUPVMYOUBYNAY-NUTKFTJISA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H] epibatidine from rat alpha2beta2 nAChR by beta scintillation counting
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 331.42, ALogP 2.2, HBA 5, HBD 2, PSA 72.48, QED 0.76
Compound (SMILES): O=C(OCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1)N1CCCC1
InChIKey: CSIAFHYCIBJKSC-ZVZYQTTQSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H] epibatidine from rat alpha2beta2 nAChR by beta scintillation counting
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 345.44, ALogP 2.55, HBA 5, HBD 1, PSA 63.69, QED 0.82
Compound (SMILES): O=C(Nc1ccccc1)OCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: DQLLEORXWPVYGE-QSFXBCCZSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H] epibatidine from rat alpha2beta2 nAChR by beta scintillation counting
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 367.45, ALogP 3.56, HBA 5, HBD 2, PSA 72.48, QED 0.75
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: NMIIKXFGCKOYRV-WHOFXGATSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H] epibatidine from rat alpha2beta2 nAChR by beta scintillation counting
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 262.35, ALogP 1.96, HBA 4, HBD 1, PSA 43.38, QED 0.82