lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1ccc(-c2ccc(OCCCN3CCCNCC3)cc2)cc1
InChIKey: LVTJCSTYQPNIJJ-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity to the human cortical histamine H2 receptor
Measurement: Ki = 7762.47 nM (pChEMBL 5.110000133514404)
Descriptors: MW 335.45, ALogP 3.29, HBA 4, HBD 1, PSA 48.29, QED 0.82
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(Br)cc1
InChIKey: KLVMEQFTRMUXID-NRFANRHFSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Beta-2 adrenergic receptor binding affinity in CHO cells expressing cloned human receptor in the presence of 125 I-iodocyanopindolol
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 476.4, ALogP 3.51, HBA 5, HBD 3, PSA 91.32, QED 0.41
Compound (SMILES): CCCCc1[nH]c2ccc3c(c2c1C(=O)OCC)CN1CCc2cc(OC)ccc2C1O3
InChIKey: XQLXDIIVOCDWBZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M3 in transfected CHO cells.
Measurement: Ki = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 434.54, ALogP 5.15, HBA 5, HBD 1, PSA 63.79, QED 0.54
Compound (SMILES): CCCc1c(C(=O)OCC)c2c3c(ccc2n1C)OC1c2ccc(SC)cc2CCN1C3
InChIKey: GCLKZSBEVYSDDQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M3 in transfected CHO cells.
Measurement: Ki = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 450.6, ALogP 5.48, HBA 6, HBD 0, PSA 43.7, QED 0.38
Compound (SMILES): CCCCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)cc1
InChIKey: HVHRESFBGRZSMS-VWLOTQADSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Beta-2 adrenergic receptor binding affinity in CHO cells expressing cloned human receptor in the presence of 125 I-iodocyanopindolol
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 496.63, ALogP 3.88, HBA 6, HBD 4, PSA 120.42, QED 0.27
Compound (SMILES): CC(C)(C)c1ccc(-c2ccc(F)cc2)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: PMSBINLIZBHCDF-IAGOWNOFSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit HMG-CoA reductase (HMGR) by cholesterol synthesis inhibition screen (CSI) in rats
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 359.44, ALogP 4.05, HBA 4, HBD 1, PSA 51.46, QED 0.84
Compound (SMILES): CCCc1c(C(=O)OCC)c2c3c(ccc2n1C)OC1c2ccc(OC)cc2CCN1C3
InChIKey: QHLINTGFIHRERO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M3 in transfected CHO cells.
Measurement: Ki = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 434.54, ALogP 4.77, HBA 6, HBD 0, PSA 52.93, QED 0.54
Compound (SMILES): N=C(N)c1cccc(CC(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2)c1
InChIKey: AVOGZFCXVGYVQZ-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against plasmin
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 464.59, ALogP 3.03, HBA 4, HBD 3, PSA 116.35, QED 0.37
Compound (SMILES): CC(C)c1ccc(-c2cccc(F)c2)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: AHVDPZLQANCRDN-IAGOWNOFSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit HMG-CoA reductase (HMGR) by cholesterol synthesis inhibition screen (CSI) in rats
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 345.41, ALogP 3.87, HBA 4, HBD 1, PSA 51.46, QED 0.84
Compound (SMILES): O=C1C[C@H](O)C[C@@H](CCn2c(-c3ccc(F)cc3)ccc2C(F)(F)F)O1
InChIKey: WWKQYHAFGOBLDP-ZIAGYGMSSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit HMG-CoA reductase (HMGR) by cholesterol synthesis inhibition screen (CSI) in rats
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 371.33, ALogP 3.77, HBA 4, HBD 1, PSA 51.46, QED 0.66
Compound (SMILES): O=C1C[C@H](O)C[C@@H](CCn2c(-c3ccc(F)cc3)ccc2C2CCCCC2)O1
InChIKey: CQLCSKXQNGSOLY-WOJBJXKFSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit HMG-CoA reductase (HMGR) by cholesterol synthesis inhibition screen (CSI) in rats
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 385.48, ALogP 4.8, HBA 4, HBD 1, PSA 51.46, QED 0.75
Compound (SMILES): NCCO
InChIKey: HZAXFHJVJLSVMW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 61.08, ALogP -1.06, HBA 2, HBD 2, PSA 46.25, QED 0.41
Compound (SMILES): CC1(C)C2CCC1(CCS(=O)(=O)N[C@H](Cc1cccc(C(=N)N)c1)C(=O)N1CCN(S(C)(=O)=O)CC1)C(=O)C2
InChIKey: JNPJLUMJGJWVKP-QLSBTUPBSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibitory activity against Coagulation factor XII
Measurement: Ki = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 581.76, ALogP 0.69, HBA 7, HBD 3, PSA 170.8, QED 0.27
Compound (SMILES): CC(C)c1ccc(-c2ccccc2F)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: KSMFJPWAYPAKQZ-HUUCEWRRSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit HMG-CoA reductase (HMGR) by cholesterol synthesis inhibition screen (CSI) in rats
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 345.41, ALogP 3.87, HBA 4, HBD 1, PSA 51.46, QED 0.84
Compound (SMILES): CCCCCCCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)cc1
InChIKey: YQABTBCDLGEHRS-NDEPHWFRSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Beta-2 adrenergic receptor binding affinity in CHO cells expressing cloned human receptor in the presence of 125 I-iodocyanopindolol
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 538.71, ALogP 5.05, HBA 6, HBD 4, PSA 120.42, QED 0.19
Compound (SMILES): COc1ccc2ccccc2c1-c1ccc(C(C)C)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: WFMHEDHHCWBSIB-RTBURBONSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit HMG-CoA reductase (HMGR) by cholesterol synthesis inhibition screen (CSI) in rats
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 407.51, ALogP 4.9, HBA 5, HBD 1, PSA 60.69, QED 0.59
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)C(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccccc2)CC1
InChIKey: YAKMXJXZAGEXAX-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against plasmin
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 493.61, ALogP -0.04, HBA 6, HBD 3, PSA 153.73, QED 0.35
Compound (SMILES): COc1cc(C)c(S(=O)(=O)NC(Cc2cccc(C(=N)N)c2)C(=O)N2CCN(S(C)(=O)=O)CC2)c(C)c1C
InChIKey: KIRQVCXFBXDMRQ-UHFFFAOYSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Inhibitory activity against trypsin
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 565.72, ALogP 0.9, HBA 7, HBD 3, PSA 162.96, QED 0.3
Compound (SMILES): Cc1ccc(C)c(-c2ccc(C(C)C)n2CC[C@@H]2C[C@@H](O)CC(=O)O2)c1
InChIKey: WEXBLGVLOVZWCC-QZTJIDSGSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit HMG-CoA reductase (HMGR) by cholesterol synthesis inhibition screen (CSI) in rats
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 355.48, ALogP 4.35, HBA 4, HBD 1, PSA 51.46, QED 0.81
Compound (SMILES): CN1CCN(C(=O)[C@@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: NRTKDGANVXKTQD-HSZRJFAPSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibitory activity against Activated protein C
Measurement: Ki = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 479.61, ALogP 1.79, HBA 5, HBD 3, PSA 119.59, QED 0.35
Compound (SMILES): CCCS(=O)(=O)N1CCN(C(=O)C(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: WZRVKMMDDNEWAV-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against plasmin
Measurement: Ki = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 571.73, ALogP 1.9, HBA 6, HBD 3, PSA 153.73, QED 0.25
Compound (SMILES): CC(C)c1ccc(-c2ccccc2Cl)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: HKCTYZKXOAMQGS-HUUCEWRRSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit HMG-CoA reductase (HMGR) by cholesterol synthesis inhibition screen (CSI) in rats
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 361.87, ALogP 4.39, HBA 4, HBD 1, PSA 51.46, QED 0.8
Compound (SMILES): CCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)cc1
InChIKey: FFQQLHXSDCVRAG-DEOSSOPVSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Beta-2 adrenergic receptor binding affinity in CHO cells expressing cloned human receptor in the presence of 125 I-iodocyanopindolol
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 497.62, ALogP 3.28, HBA 6, HBD 5, PSA 132.45, QED 0.24
Compound (SMILES): Cc1c(C)c(S(=O)(=O)N[C@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCN(S(C)(=O)=O)CC2)c(C)c2c1OC(C)(C)CC2
InChIKey: ONUNOWVVELQNRN-XMMPIXPASA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibitory activity against Kallikrein (PK)
Measurement: Ki = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 619.81, ALogP 1.99, HBA 7, HBD 3, PSA 162.96, QED 0.3
Compound (SMILES): N=C(N)c1cccc(C[C@@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCN(CCO)CC2)c1
InChIKey: SVQXGJDWUSQUPO-XMMPIXPASA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibitory activity against Activated protein C
Measurement: Ki = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 509.63, ALogP 1.15, HBA 6, HBD 4, PSA 139.82, QED 0.25
Compound (SMILES): CN1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: NRTKDGANVXKTQD-QHCPKHFHSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity towards thrombin
Measurement: Ki = 35.97 nM (pChEMBL 7.440000057220459)
Descriptors: MW 479.61, ALogP 1.79, HBA 5, HBD 3, PSA 119.59, QED 0.35
Compound (SMILES): CCCOC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)cc1
InChIKey: XZAOLFDZAYYPQV-DEOSSOPVSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Beta-2 adrenergic receptor binding affinity in CHO cells expressing cloned human receptor in the presence of 125 I-iodocyanopindolol
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 498.61, ALogP 3.71, HBA 7, HBD 4, PSA 129.65, QED 0.28
Compound (SMILES): COc1cc(/C=C/C(C)=O)cc(OC)c1OC
InChIKey: DPZIOGVAJXVGGL-AATRIKPKSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 236.27, ALogP 2.31, HBA 4, HBD 0, PSA 44.76, QED 0.74
Compound (SMILES): CCOC(=O)c1c(C)[nH]c2ccc3c(c12)CN1CCc2cc(SC)ccc2C1O3
InChIKey: BLBSVEUIBHKGSO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M3 in transfected CHO cells.
Measurement: Ki = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 408.52, ALogP 4.82, HBA 5, HBD 1, PSA 54.56, QED 0.5
Compound (SMILES): C=CCOC(=O)c1c(C)n(Cc2ccc(OC)cc2)c2ccc3c(c12)CN1CCc2cc(OC)ccc2C1O3
InChIKey: RAVGDLZWTLVAPH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M3 in transfected CHO cells.
Measurement: Ki = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 524.62, ALogP 5.81, HBA 7, HBD 0, PSA 62.16, QED 0.22
Compound (SMILES): Cc1c(C)c(S(=O)(=O)NC(Cc2cccc(C(=N)N)c2)C(=O)N2CCN(S(C)(=O)=O)CC2)c(C)c2c1OC(C)(C)CC2
InChIKey: ONUNOWVVELQNRN-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against plasmin
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 619.81, ALogP 1.99, HBA 7, HBD 3, PSA 162.96, QED 0.3
Compound (SMILES): Cc1ccc(C2CC3C=CC2CC3)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: IZGLNLIZJQSJNI-PXUJOYAKSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit HMG-CoA reductase (HMGR) by cholesterol synthesis inhibition screen (CSI) in rats
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 329.44, ALogP 3.32, HBA 4, HBD 1, PSA 51.46, QED 0.68
Compound (SMILES): C1=C(c2c[nH]c3ccccc23)CCN(CCOc2cccc3c2OCCO3)C1
InChIKey: VKJKMBSENXEVKF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro binding affinity towards Human 5-hydroxytryptamine 1A receptor by the displacement of [3H]8-OH-DPAT
Measurement: Ki = 78.3 nM (pChEMBL 7.110000133514404)
Descriptors: MW 376.46, ALogP 4.11, HBA 4, HBD 1, PSA 46.72, QED 0.73
Compound (SMILES): COC(=O)c1c(C)n(C)c2ccc3c(c12)CN1CCc2cc(OC)ccc2C1O3
InChIKey: IBWCPVIKXQCSIK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M3 in transfected CHO cells.
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 392.46, ALogP 3.73, HBA 6, HBD 0, PSA 52.93, QED 0.62
Compound (SMILES): C=CCOC(=O)c1c(C)[nH]c2ccc3c(c12)CN1CCc2cc(OC)ccc2C1O3
InChIKey: HATAELBMIJKIHX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M3 in transfected CHO cells.
Measurement: Ki = 407.38 nM (pChEMBL 6.389999866485596)
Descriptors: MW 404.47, ALogP 4.28, HBA 5, HBD 1, PSA 63.79, QED 0.52
Compound (SMILES): CCCCOC(=O)c1c(C)[nH]c2ccc3c(c12)CN1CCc2cc(OC)ccc2C1O3
InChIKey: XVFUETUXJMLJLC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M3 in transfected CHO cells.
Measurement: Ki = 1023.29 nM (pChEMBL 5.989999771118164)
Descriptors: MW 420.51, ALogP 4.89, HBA 5, HBD 1, PSA 63.79, QED 0.47
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(Cl)cc1
InChIKey: LHBPQVTZRYOGPP-NRFANRHFSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Beta-2 adrenergic receptor binding affinity in CHO cells expressing cloned human receptor in the presence of 125 I-iodocyanopindolol
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 431.95, ALogP 3.4, HBA 5, HBD 3, PSA 91.32, QED 0.45
Compound (SMILES): CCS(=O)(=O)N1CCN(C(=O)C(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: CRZUXECLHOVBBI-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against plasmin
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 557.7, ALogP 1.51, HBA 6, HBD 3, PSA 153.73, QED 0.27
Compound (SMILES): C1=C(c2c[nH]c3ncccc23)CCN(CCOc2cccc3[nH]ccc23)C1
InChIKey: RTLZRRBLSUHEBN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro binding affinity towards Human 5-hydroxytryptamine 1A receptor by the displacement of [3H]8-OH-DPAT
Measurement: Ki = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 358.45, ALogP 4.21, HBA 3, HBD 2, PSA 56.94, QED 0.56
Compound (SMILES): N=C(N)c1cccc(CC(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCN(C(=O)c3ccc4ccccc4c3)CC2)c1
InChIKey: GFEYXHFPPRVVOS-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against plasmin
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 619.75, ALogP 4.15, HBA 5, HBD 3, PSA 136.66, QED 0.18
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)cc1)OCCc1ccccc1
InChIKey: JISWRSSETBKLGV-LJAQVGFWSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Beta-2 adrenergic receptor binding affinity in CHO cells expressing cloned human receptor in the presence of 125 I-iodocyanopindolol
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 560.68, ALogP 4.54, HBA 7, HBD 4, PSA 129.65, QED 0.18
Compound (SMILES): COc1cccc2c1C(=O)CC(c1ccccc1)O2
InChIKey: YLLFUILNISGLHO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 254.28, ALogP 3.4, HBA 3, HBD 0, PSA 35.53, QED 0.82
Compound (SMILES): CC(=O)N1CCN(C(=O)[C@@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: ZUWBXGHMVKDMQO-XMMPIXPASA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibitory activity against Activated protein C
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 507.62, ALogP 1.7, HBA 5, HBD 3, PSA 136.66, QED 0.33
Compound (SMILES): Fc1ccc2c(C3=CCN(CCOc4cccc5c4OCCO5)CC3)c[nH]c2c1
InChIKey: MZVZZQMOBNGKQR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro binding affinity towards Human 5-hydroxytryptamine 1A receptor by the displacement of [3H]8-OH-DPAT
Measurement: Ki = 83.6 nM (pChEMBL 7.079999923706055)
Descriptors: MW 394.45, ALogP 4.25, HBA 4, HBD 1, PSA 46.72, QED 0.7
Compound (SMILES): N=C(N)c1cccc(C[C@@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCN(C=O)CC2)c1
InChIKey: CCIUEYWVRCQMRD-HSZRJFAPSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibitory activity against Coagulation factor XII
Measurement: Ki = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 493.59, ALogP 1.31, HBA 5, HBD 3, PSA 136.66, QED 0.25
Compound (SMILES): CN(C)C(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: AMRRXWBRMUATPJ-DEOSSOPVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards Coagulation factor Xa
Measurement: Ki = 23988.33 nM (pChEMBL 4.619999885559082)
Descriptors: MW 536.66, ALogP 1.84, HBA 5, HBD 3, PSA 139.9, QED 0.31
Compound (SMILES): CC(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: ZUWBXGHMVKDMQO-DEOSSOPVSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity towards thrombin
Measurement: Ki = 23.01 nM (pChEMBL 7.639999866485596)
Descriptors: MW 507.62, ALogP 1.7, HBA 5, HBD 3, PSA 136.66, QED 0.33
Compound (SMILES): C=CCN(C(=O)OCc1ccccc1)C1CCN(CCC(CN2C(=O)N[C@H](Cc3c[nH]c4ccccc34)C2=O)c2ccccc2)CC1
InChIKey: XHCJAKSSSKJHNY-MEXJTYAOSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibitory activity against C-C chemokine receptor type 2
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 633.79, ALogP 6.09, HBA 5, HBD 2, PSA 97.98, QED 0.14
Compound (SMILES): Cn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(OCCN2CCOCC2)c2ccccc12
InChIKey: DYRRBMLFLLRLKB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Dissociation constant at Tref against human Mitogen-activated protein kinase p38 alpha
Measurement: Kd = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 451.57, ALogP 4.23, HBA 6, HBD 2, PSA 80.65, QED 0.59
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: ROHIQEZPGXXMND-QHCPKHFHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards Coagulation factor Xa
Measurement: Ki = 21978.6 nM (pChEMBL 4.659999847412109)
Descriptors: MW 543.67, ALogP 1.12, HBA 6, HBD 3, PSA 153.73, QED 0.29
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)[C@@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: ROHIQEZPGXXMND-HSZRJFAPSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibitory activity against Coagulation factor XII
Measurement: Ki = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 543.67, ALogP 1.12, HBA 6, HBD 3, PSA 153.73, QED 0.29
Compound (SMILES): CN(C)C(=O)N1CCN(C(=O)[C@@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: AMRRXWBRMUATPJ-XMMPIXPASA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory activity against thrombin
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 536.66, ALogP 1.84, HBA 5, HBD 3, PSA 139.9, QED 0.31
Compound (SMILES): COc1ccc2c(c1)CCN1Cc3c(ccc4[nH]c(C)c(-c5nc(C)no5)c34)OC21
InChIKey: LEYDLUKDXKBMCP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M3 in transfected CHO cells.
Measurement: Ki = 3090.3 nM (pChEMBL 5.510000228881836)
Descriptors: MW 402.45, ALogP 4.29, HBA 6, HBD 1, PSA 76.41, QED 0.54
Compound (SMILES): COc1ccc2c(c1)CCN1Cc3c(ccc4[nH]c(C)c(Cc5ccccc5)c34)OC21
InChIKey: ZNDQFSMTECRSAH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M3 in transfected CHO cells.
Measurement: Ki = 2041.74 nM (pChEMBL 5.690000057220459)
Descriptors: MW 410.52, ALogP 5.53, HBA 3, HBD 1, PSA 37.49, QED 0.48
Compound (SMILES): CCN(C)C(=O)c1c(C)[nH]c2ccc3c(c12)CN1CCc2cc(OC)ccc2C1O3
InChIKey: KBGAIKLFNZYVGJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M3 in transfected CHO cells.
Measurement: Ki = 15488.17 nM (pChEMBL 4.809999942779541)
Descriptors: MW 405.5, ALogP 4.03, HBA 4, HBD 1, PSA 57.8, QED 0.71
Compound (SMILES): CN1C(=O)CCC1(O)c1ccccc1
InChIKey: YISVUHTYBANBBQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 191.23, ALogP 1.08, HBA 2, HBD 1, PSA 40.54, QED 0.72
Compound (SMILES): Fc1ccc2c(C3CCN(CCOc4cccc5c4OCCO5)CC3)c[nH]c2c1
InChIKey: REMMHZSMZDLMEO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro binding affinity towards Human 5-hydroxytryptamine 1A receptor by the displacement of [3H]8-OH-DPAT
Measurement: Ki = 19.6 nM (pChEMBL 7.710000038146973)
Descriptors: MW 396.46, ALogP 4.34, HBA 4, HBD 1, PSA 46.72, QED 0.7
Compound (SMILES): C1=C(c2c[nH]c3ncccc23)CCN(CCOc2cccc3c2OCCO3)C1
InChIKey: KINTWXKYQAVVRH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro binding affinity towards Human 5-hydroxytryptamine 1A receptor by the displacement of [3H]8-OH-DPAT
Measurement: Ki = 43.9 nM (pChEMBL 7.360000133514404)
Descriptors: MW 377.44, ALogP 3.5, HBA 5, HBD 1, PSA 59.61, QED 0.74
Compound (SMILES): O=C(Nc1ccc(OCCN2CCOCC2)c2ccccc12)Nc1ccnn1-c1ccccc1
InChIKey: CCSCCHWFDTVWIO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Dissociation constant at Tref against human Mitogen-activated protein kinase p38 alpha
Measurement: Kd = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 457.53, ALogP 4.38, HBA 6, HBD 2, PSA 80.65, QED 0.43
Compound (SMILES): CCOC(=O)c1c(C)n(C)c2ccc3c(c12)CN1CCc2cc(OC)ccc2C1O3
InChIKey: IFGIZQGZVWYBFG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M3 in transfected CHO cells.
Measurement: Ki = 912.01 nM (pChEMBL 6.039999961853027)
Descriptors: MW 406.48, ALogP 4.12, HBA 6, HBD 0, PSA 52.93, QED 0.61
Compound (SMILES): CCOC(=O)c1c(C)n(CC)c2ccc3c(c12)CN1CCc2cc(OC)ccc2C1O3
InChIKey: QTRFYRFDHGEFHT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M3 in transfected CHO cells.
Measurement: Ki = 263.03 nM (pChEMBL 6.579999923706055)
Descriptors: MW 420.51, ALogP 4.6, HBA 6, HBD 0, PSA 52.93, QED 0.58
Compound (SMILES): CCOC(=O)c1c(C)[nH]c2ccc3c(c12)CN1CCc2cc(O)ccc2C1O3
InChIKey: OYHIKVPEGKDTOV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M3 in transfected CHO cells.
Measurement: Ki = 25703.96 nM (pChEMBL 4.590000152587891)
Descriptors: MW 378.43, ALogP 3.81, HBA 5, HBD 2, PSA 74.79, QED 0.66
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)NC(Cc2cccc(C(=N)N)c2)C(=O)N2CCN(S(C)(=O)=O)CC2)cc1
InChIKey: VXHOIUCHSWQRDN-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against plasmin
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 549.72, ALogP 1.26, HBA 6, HBD 3, PSA 153.73, QED 0.33
Compound (SMILES): CCN(CC)C(=O)N1CCN(C(=O)C(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: WYBWZWVZMRRJKT-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against plasmin
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 564.71, ALogP 2.62, HBA 5, HBD 3, PSA 139.9, QED 0.27
Compound (SMILES): CN(C)C(=O)N1CCN(C(=O)C(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: AMRRXWBRMUATPJ-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against plasmin
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 536.66, ALogP 1.84, HBA 5, HBD 3, PSA 139.9, QED 0.31
Compound (SMILES): Cc1ccc(C2CC3C=CC2C3)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: IHNCWQSEFKFQIZ-VHUWHVEYSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit HMG-CoA reductase (HMGR) by cholesterol synthesis inhibition screen (CSI) in rats
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 315.41, ALogP 2.93, HBA 4, HBD 1, PSA 51.46, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(SCCO)cc1
InChIKey: LTXDVFFEVZJDGT-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant CA13 at 37 degC and pH 7.0 by isothermal titration calorimetry
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 233.31, ALogP 0.42, HBA 4, HBD 2, PSA 80.39, QED 0.74
Compound (SMILES): Cc1ccc(C(c2ccccc2)c2ccccc2)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: ZYOUITAWBXBZCC-FGZHOGPDSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit HMG-CoA reductase (HMGR) by cholesterol synthesis inhibition screen (CSI) in rats
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 389.5, ALogP 4.43, HBA 4, HBD 1, PSA 51.46, QED 0.63
Compound (SMILES): N=C(N)c1cccc(CC(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCN(c3ccccc3)CC2)c1
InChIKey: FVLGQHJQXSNNFU-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against plasmin
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 541.68, ALogP 3.36, HBA 5, HBD 3, PSA 119.59, QED 0.23
Compound (SMILES): Cc1ccc(-c2cccc(O)c2)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: JLJGUVLGBDDOHL-HZPDHXFCSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit HMG-CoA reductase (HMGR) by cholesterol synthesis inhibition screen (CSI) in rats
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 315.37, ALogP 2.63, HBA 5, HBD 2, PSA 71.69, QED 0.85
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)C(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: ROHIQEZPGXXMND-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against plasmin
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 543.67, ALogP 1.12, HBA 6, HBD 3, PSA 153.73, QED 0.29
Compound (SMILES): N=C(N)c1cccc(CC(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCN(C(=O)Oc3ccccc3)CC2)c1
InChIKey: WXGVLBLPMZPYCV-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against plasmin
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 585.69, ALogP 3.36, HBA 6, HBD 3, PSA 145.89, QED 0.21
Compound (SMILES): CC(C)c1ccc(-c2ccc(F)cc2)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: ZYSGPNCFTPUHGN-IAGOWNOFSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit HMG-CoA reductase (HMGR) by cholesterol synthesis inhibition screen (CSI) in rats
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 345.41, ALogP 3.87, HBA 4, HBD 1, PSA 51.46, QED 0.84
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1cccc(Cl)c1)Oc1ccc(Cl)cc1-3
InChIKey: YTMMXBWUMWUPPN-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity for human glucocorticoid receptor expressed in CV-1 cells
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 422.36, ALogP 7.75, HBA 2, HBD 1, PSA 21.26, QED 0.43
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CN)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)O)C(C)C)C(C)C
InChIKey: VDXZNPDIRNWWCW-JFTDCZMZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 2846.51
Compound (SMILES): CC(=O)N1CCN(C(=O)C(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: ZUWBXGHMVKDMQO-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against plasmin
Measurement: Ki = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 507.62, ALogP 1.7, HBA 5, HBD 3, PSA 136.66, QED 0.33
Compound (SMILES): CCCCc1[nH]c2ccc3c(c2c1C(=O)OCC)CN1CCc2cc(SC)ccc2C1O3
InChIKey: ZYBBUFPKZJQNLL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M3 in transfected CHO cells.
Measurement: Ki = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 450.6, ALogP 5.86, HBA 5, HBD 1, PSA 54.56, QED 0.38
Compound (SMILES): N=C(N)c1cccc(CC(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCN(C(=O)c3ccccc3)CC2)c1
InChIKey: NSIJMHQWAMLPSA-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against plasmin
Measurement: Ki = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 569.69, ALogP 3, HBA 5, HBD 3, PSA 136.66, QED 0.22
Compound (SMILES): Cc1ccc(C2CC3CCC2CC3)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: JLQQCFATUIPBTG-PXUJOYAKSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit HMG-CoA reductase (HMGR) by cholesterol synthesis inhibition screen (CSI) in rats
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 331.46, ALogP 3.55, HBA 4, HBD 1, PSA 51.46, QED 0.86
Compound (SMILES): Cc1ccc(-c2ccc3ccccc3c2)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: YAGSCRJOPNSMPV-WOJBJXKFSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit HMG-CoA reductase (HMGR) by cholesterol synthesis inhibition screen (CSI) in rats
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 349.43, ALogP 4.07, HBA 4, HBD 1, PSA 51.46, QED 0.72
Compound (SMILES): C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(CCC(Cn2cnc3ccccc32)c2ccccc2)CC1
InChIKey: YQWSBFBPYMXNID-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Compound was evaluated for its inhibitory activity against C-C chemokine receptor type 2
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 567.69, ALogP 6.41, HBA 7, HBD 0, PSA 93.74, QED 0.11
Compound (SMILES): C=CCN(C(=O)OCc1ccccc1)C1CCN(CCC(C)(Cn2cnc3ccccc32)c2ccccc2)CC1
InChIKey: BZHHPFLVFONUOE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Compound was evaluated for its inhibitory activity against C-C chemokine receptor type 2
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 536.72, ALogP 6.67, HBA 5, HBD 0, PSA 50.6, QED 0.2
Compound (SMILES): CCOC(=O)c1c(CC)[nH]c2ccc3c(c12)CN1CCc2cc(OC)ccc2C1O3
InChIKey: OUVBYPZNWMJZAC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M3 in transfected CHO cells.
Measurement: Ki = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 406.48, ALogP 4.36, HBA 5, HBD 1, PSA 63.79, QED 0.65
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccccc2)nc2c(Cl)cc(Cl)cn12
InChIKey: JCVNDOYUSUCLPY-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of Ro 5-4864 from peripheral (renal cell) Benzodiazepine receptor
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 404.34, ALogP 5.5, HBA 3, HBD 0, PSA 37.61, QED 0.52
Compound (SMILES): CN(C)Cc1ccccc1Sc1ccc(C(F)(F)F)cc1N
InChIKey: JJAUMTXFZLAGOI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: In vitro binding affinity on cloned Dopamine transporter
Measurement: Ki = 2038 nM (pChEMBL 5.690000057220459)
Descriptors: MW 326.39, ALogP 4.5, HBA 3, HBD 1, PSA 29.26, QED 0.84
Compound (SMILES): COc1ccc2c(c1)CCN1Cc3c(ccc4[nH]c(C)c(C(=O)OCc5ccccc5)c34)OC21
InChIKey: RNEMFGJTTJMEDD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M3 in transfected CHO cells.
Measurement: Ki = 1380.38 nM (pChEMBL 5.860000133514404)
Descriptors: MW 454.53, ALogP 5.29, HBA 5, HBD 1, PSA 63.79, QED 0.42
Compound (SMILES): COc1cc(/C=C2\CCc3ccccc3C2=O)cc(OC)c1OC
InChIKey: LTUKXOIWJPFEFJ-XNTDXEJSSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 324.38, ALogP 3.92, HBA 4, HBD 0, PSA 44.76, QED 0.8
Compound (SMILES): COc1ccc(/C=C2\CCc3ccccc3C2=O)cc1OC
InChIKey: GAWLBBIQPOSEMR-RVDMUPIBSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 22100 nM (pChEMBL 4.659999847412109)
Descriptors: MW 294.35, ALogP 3.92, HBA 3, HBD 0, PSA 35.53, QED 0.8
Compound (SMILES): CN1CCN(C(=O)C(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: NRTKDGANVXKTQD-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against plasmin
Measurement: Ki = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 479.61, ALogP 1.79, HBA 5, HBD 3, PSA 119.59, QED 0.35
Compound (SMILES): CC(C)OC(=O)Nc1cccc(Cl)c1
InChIKey: CWJSHJJYOPWUGX-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 213.66, ALogP 3.3, HBA 2, HBD 1, PSA 38.33, QED 0.82
Compound (SMILES): CN1CCC[C@H]1c1ccc[n+](CCCCCC[n+]2cccc([C@@H]3CCCN3C)c2)c1.[I-].[I-]
InChIKey: JPMZIMKIQKJPBW-HWTGJJCHSA-L
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity for nicotinic acetylcholine receptor alpha4-beta2 was evaluated by its ability to inhibit [3H]NIC binding to rat brain membranes
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 408.63, ALogP 4.06, HBA 2, HBD 0, PSA 14.24, QED 0.46
Compound (SMILES): [I-].[I-].c1cc[n+](CCCCCC[n+]2ccccc2)cc1
InChIKey: NKEOJUKRMBHRLG-UHFFFAOYSA-L
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity for nicotinic acetylcholine receptor alpha4-beta2 was evaluated by its ability to inhibit [3H]NIC binding to rat brain membranes
Measurement: Ki = 97800 nM (pChEMBL 4.010000228881836)
Descriptors: MW 242.37, ALogP 2.52, HBA 0, HBD 0, PSA 7.76, QED 0.52
Compound (SMILES): [I-].[I-].c1ccc2c[n+](CCCCCCCCCC[n+]3ccc4ccccc4c3)ccc2c1
InChIKey: WQHYHRSZTVBSDC-UHFFFAOYSA-L
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity for nicotinic acetylcholine receptor alpha4-beta2 was evaluated by its ability to inhibit [3H]NIC binding to rat brain membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 398.59, ALogP 6.39, HBA 0, HBD 0, PSA 7.76, QED 0.2
Compound (SMILES): c1cncc(C2CC3CCN2CC3)c1
InChIKey: YJYPZLAZNIGNRP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]nicotine human alpha4beta2 nAChR in SH-EP1 cell membranes
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 188.27, ALogP 2.24, HBA 2, HBD 0, PSA 16.13, QED 0.67
Compound (SMILES): CN1CCC[C@H]1c1ccc[n+](CCCCCCCCCCCC[n+]2cccc([C@@H]3CCCN3C)c2)c1.[Br-].[Br-]
InChIKey: APBQZGMPUKSIHU-PZCBAQPOSA-L
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity for nicotinic acetylcholine receptor alpha4-beta2 was evaluated by its ability to inhibit [3H]NIC binding to rat brain membranes
Measurement: Ki = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 492.8, ALogP 6.4, HBA 2, HBD 0, PSA 14.24, QED 0.21
Compound (SMILES): CN1CCC[C@H]1c1ccc[n+](CCCCCCCCC[n+]2cccc([C@@H]3CCCN3C)c2)c1.[I-].[I-]
InChIKey: BWFMIRCEDYTFMB-GDUXWEAWSA-L
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity for nicotinic acetylcholine receptor alpha4-beta2 was evaluated by its ability to inhibit [3H]NIC binding to rat brain membranes
Measurement: Ki = 5030 nM (pChEMBL 5.300000190734863)
Descriptors: MW 450.72, ALogP 5.23, HBA 2, HBD 0, PSA 14.24, QED 0.32
Compound (SMILES): CN1CCN(C(=O)c2cn(Cc3cncn3Cc3ccc4c(c3)OCO4)cc2-c2cccc3ccccc23)CC1
InChIKey: HWLBLFBLGGVDBT-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of farnesyltransferase activity against H-Ras
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 533.63, ALogP 4.72, HBA 7, HBD 0, PSA 64.76, QED 0.32
Compound (SMILES): CCOC(=O)c1cn(Cc2c[nH]cn2)cc1-c1cccc2ccccc12
InChIKey: HFJGYMWRWBLILC-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of farnesyltransferase activity against H-Ras
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 345.4, ALogP 4.26, HBA 4, HBD 1, PSA 59.91, QED 0.55
Compound (SMILES): COCCN(C)C(=O)c1cn(Cc2cncn2Cc2ccc3c(c2)OCO3)cc1-c1cccc2ccccc12
InChIKey: BHBPTTBKKZBFIQ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of farnesyltransferase activity against H-Ras
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 522.61, ALogP 5.05, HBA 7, HBD 0, PSA 70.75, QED 0.27
Compound (SMILES): O=C(c1cn(Cc2cncn2Cc2ccc3c(c2)OCO3)cc1-c1cccc2ccccc12)N1CCOCC1
InChIKey: VHSNTJWPNYCXNM-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of farnesyltransferase activity against H-Ras
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 520.59, ALogP 4.8, HBA 7, HBD 0, PSA 70.75, QED 0.32
Compound (SMILES): O=C(c1cn(Cc2c[nH]cn2)cc1-c1cccc2ccccc12)N1CCCCC1
InChIKey: UAXBMXKMEVRQFS-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of farnesyltransferase activity against H-Ras
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 384.48, ALogP 4.71, HBA 3, HBD 1, PSA 53.92, QED 0.55
Compound (SMILES): [Br-].[Br-].c1cc[n+](CCCCCCCCCCCC[n+]2ccccc2)cc1
InChIKey: PMSGJGLFWZJSFR-UHFFFAOYSA-L
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity for nicotinic acetylcholine receptor alpha4-beta2 was evaluated by its ability to inhibit [3H]NIC binding to rat brain membranes
Measurement: Ki = 9150 nM (pChEMBL 5.039999961853027)
Descriptors: MW 326.53, ALogP 4.86, HBA 0, HBD 0, PSA 7.76, QED 0.37
Compound (SMILES): [I-].[I-].c1ccc2c[n+](CCCCCCCC[n+]3ccc4ccccc4c3)ccc2c1
InChIKey: PBBQFNAAZVQRCL-UHFFFAOYSA-L
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity for nicotinic acetylcholine receptor alpha4-beta2 was evaluated by its ability to inhibit [3H]NIC binding to rat brain membranes
Measurement: Ki = 65500 nM (pChEMBL 4.179999828338623)
Descriptors: MW 370.54, ALogP 5.61, HBA 0, HBD 0, PSA 7.76, QED 0.27
Compound (SMILES): [I-].[I-].c1ccc2c[n+](CCCCCC[n+]3ccc4ccccc4c3)ccc2c1
InChIKey: SKBWCVHLMBMJOF-UHFFFAOYSA-L
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity for nicotinic acetylcholine receptor alpha4-beta2 was evaluated by its ability to inhibit [3H]NIC binding to rat brain membranes
Measurement: Ki = 17900 nM (pChEMBL 4.75)
Descriptors: MW 342.49, ALogP 4.83, HBA 0, HBD 0, PSA 7.76, QED 0.34
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)ccc[n+]2CCCCCCCCCCC[n+]1cccc2ccccc21
InChIKey: AGHYTYHVVBPCJJ-UHFFFAOYSA-L
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity for nicotinic acetylcholine receptor alpha4-beta2 was evaluated by its ability to inhibit [3H]NIC binding to rat brain membranes
Measurement: Ki = 37800 nM (pChEMBL 4.420000076293945)
Descriptors: MW 412.62, ALogP 6.78, HBA 0, HBD 0, PSA 7.76, QED 0.18
Compound (SMILES): [I-].[I-].c1ccc2c(c1)ccc[n+]2CCCCCCCCCC[n+]1cccc2ccccc21
InChIKey: SRDURPKSZWLTCE-UHFFFAOYSA-L
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity for nicotinic acetylcholine receptor alpha4-beta2 was evaluated by its ability to inhibit [3H]NIC binding to rat brain membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 398.59, ALogP 6.39, HBA 0, HBD 0, PSA 7.76, QED 0.2
Compound (SMILES): CN1CCC[C@H]1c1ccc[n+](CCCCCCCCCC[n+]2cccc([C@@H]3CCCN3C)c2)c1.[I-].[I-]
InChIKey: MPCPKEVLJBWMIX-ARDORAJISA-L
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity for nicotinic acetylcholine receptor alpha4-beta2 was evaluated by its ability to inhibit [3H]NIC binding to rat brain membranes
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 464.74, ALogP 5.62, HBA 2, HBD 0, PSA 14.24, QED 0.28
Compound (SMILES): CN1CCC[C@H]1c1ccc[n+](CCCCCCCCCCC[n+]2cccc([C@@H]3CCCN3C)c2)c1.[Br-].[Br-]
InChIKey: YMWXFJKDJUQLBH-YBZGWEFGSA-L
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity for nicotinic acetylcholine receptor alpha4-beta2 was evaluated by its ability to inhibit [3H]NIC binding to rat brain membranes
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 478.77, ALogP 6.01, HBA 2, HBD 0, PSA 14.24, QED 0.24
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)ccc[n+]2CCCCCCCCC[n+]1cccc2ccccc21
InChIKey: MELXFZCPTHLTNJ-UHFFFAOYSA-L
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity for nicotinic acetylcholine receptor alpha4-beta2 was evaluated by its ability to inhibit [3H]NIC binding to rat brain membranes
Measurement: Ki = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 384.57, ALogP 6, HBA 0, HBD 0, PSA 7.76, QED 0.23
Compound (SMILES): [I-].[I-].c1ccc2c(c1)ccc[n+]2CCCCCCCC[n+]1cccc2ccccc21
InChIKey: QVMLKXWAMDYBPU-UHFFFAOYSA-L
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity for nicotinic acetylcholine receptor alpha4-beta2 was evaluated by its ability to inhibit [3H]NIC binding to rat brain membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 370.54, ALogP 5.61, HBA 0, HBD 0, PSA 7.76, QED 0.27
Compound (SMILES): [I-].[I-].c1ccc2c(c1)ccc[n+]2CCCCCC[n+]1cccc2ccccc21
InChIKey: VAHMYLLZBSPZJZ-UHFFFAOYSA-L
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity for nicotinic acetylcholine receptor alpha4-beta2 was evaluated by its ability to inhibit [3H]NIC binding to rat brain membranes
Measurement: Ki = 39300 nM (pChEMBL 4.409999847412109)
Descriptors: MW 342.49, ALogP 4.83, HBA 0, HBD 0, PSA 7.76, QED 0.34
Compound (SMILES): [I-].[I-].c1cc[n+](CCCCCCCC[n+]2ccccc2)cc1
InChIKey: QUVZFYMCLQXFIQ-UHFFFAOYSA-L
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity for nicotinic acetylcholine receptor alpha4-beta2 was evaluated by its ability to inhibit [3H]NIC binding to rat brain membranes
Measurement: Ki = 34300 nM (pChEMBL 4.460000038146973)
Descriptors: MW 270.42, ALogP 3.3, HBA 0, HBD 0, PSA 7.76, QED 0.49