lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)C2CC[C@]1(S(=O)(=O)N[C@@H](Cc1ccc(-c3cccc(Nc4c(NC5CC5)c(=O)c4=O)c3)cc1)C(=O)O)C(=O)C2
InChIKey: FWYCIUUIVROTKO-ZLICSAOSSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity to integrin alpha-v-beta-3 receptor
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 591.69, ALogP 3.33, HBA 8, HBD 4, PSA 158.74, QED 0.25
Compound (SMILES): COc1ccc(C(C)(C)NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)cc1
InChIKey: JTGRXWKFTJGJOM-SFHVURJKSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]iodocyanopindolol from cloned human adrenergic beta-3 receptor expressed in CHO cells
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 394.49, ALogP 2.33, HBA 6, HBD 4, PSA 107.89, QED 0.51
Compound (SMILES): CCOP(=O)(OCC)c1ccc(NC(=O)[C@@](C)(NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)c2ccc(OC)cc2)cc1
InChIKey: IJWRYRBQCVSBIF-YTMVLYRLSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at Homo sapiens (human) beta3 adrenoreceptor
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 635.68, ALogP 3.84, HBA 10, HBD 5, PSA 172.52, QED 0.12
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CN)ccc1O
InChIKey: PBLGWDFXCCRJAV-VIFPVBQESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]iodocyanopindolol from cloned human adrenergic beta-3 receptor expressed in CHO cells
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 246.29, ALogP -0.24, HBA 5, HBD 4, PSA 112.65, QED 0.55
Compound (SMILES): CC(C)(Cc1ccc(Oc2ccc(C(N)=O)cn2)cc1)NC[C@H](O)COc1cccc2c1CC(=O)N2
InChIKey: FWRDQWRLAILBSL-IBGZPJMESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta-3 adrenergic receptor expressed in CHO cells assessed as cAMP level
Measurement: EC50 = 24.4 nM (pChEMBL 7.610000133514404)
Descriptors: MW 490.56, ALogP 2.82, HBA 7, HBD 4, PSA 135.8, QED 0.32
Compound (SMILES): CC1C(=O)Nc2cccc(OC[C@@H](O)CNC(C)(C)Cc3ccc(Oc4ccc(C(N)=O)cn4)cc3)c21
InChIKey: WAMWYZOEWMINIF-OZBJMMHXSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta-3 adrenergic receptor expressed in CHO cells assessed as cAMP level
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 504.59, ALogP 3.38, HBA 7, HBD 4, PSA 135.8, QED 0.31
Compound (SMILES): CS(=O)(=O)Nc1c(O)ccc([C@@H](O)CN[C@H](Cc2ccccc2)c2ccc(OC(F)F)cc2)c1F
InChIKey: MZJVFYBQIVBRLG-CTNGQTDRSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]iodocyanopindolol from cloned human adrenergic beta-3 receptor expressed in CHO cells
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 510.53, ALogP 4.11, HBA 6, HBD 4, PSA 107.89, QED 0.29
Compound (SMILES): COc1ccc(C(C)(C)NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2F)cc1
InChIKey: HOAHHFCHNWSMFI-INIZCTEOSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]iodocyanopindolol from cloned human adrenergic beta-3 receptor expressed in CHO cells
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 412.48, ALogP 2.47, HBA 6, HBD 4, PSA 107.89, QED 0.5
Compound (SMILES): COc1ccc(C(NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2F)c2ccc(OC)cc2)cc1
InChIKey: CZGNSAWPJUPNMN-NRFANRHFSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]iodocyanopindolol from cloned human adrenergic beta-3 receptor expressed in CHO cells
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 490.55, ALogP 3.33, HBA 7, HBD 4, PSA 117.12, QED 0.32
Compound (SMILES): CS(=O)(=O)Nc1cc(C(=O)C[C@@H](O)CN)ccc1O
InChIKey: TVOHLYHQVLSCIX-MRVPVSSYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]iodocyanopindolol from cloned human adrenergic beta-3 receptor expressed in CHO cells
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 288.33, ALogP -0.34, HBA 6, HBD 4, PSA 129.72, QED 0.42
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1OC(F)(F)F)C(=O)N[C@@H]1CCc2ccccc2N(C(C)C)C1=O
InChIKey: FCCDJIUCIFXFEB-WOJBJXKFSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human sodium channel Nav1.7 by FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 491.51, ALogP 3.51, HBA 4, HBD 2, PSA 87.74, QED 0.62
Compound (SMILES): COc1ccc(CNC[C@H](O)CC(=O)c2ccc(O)c(NS(C)(=O)=O)c2)cc1
InChIKey: JVRJRZWTGWNFHZ-OAHLLOKOSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]iodocyanopindolol from cloned human adrenergic beta-3 receptor expressed in CHO cells
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 408.48, ALogP 1.5, HBA 7, HBD 4, PSA 124.96, QED 0.35
Compound (SMILES): CC(C)N1C(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2OC(F)(F)F)NC(=O)C(F)(F)F)CCc2ccccc21
InChIKey: IEIVKNUCYLLKCL-QZTJIDSGSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human sodium channel Nav1.7 by FRET assay
Measurement: IC50 = 868 nM (pChEMBL 6.059999942779541)
Descriptors: MW 545.48, ALogP 4.05, HBA 4, HBD 2, PSA 87.74, QED 0.51
Compound (SMILES): CS(=O)(=O)Nc1cc(C(=O)C[C@@H](O)CN[C@H](Cc2ccccc2)c2ccc(OC(F)F)cc2)ccc1O
InChIKey: ZOVGRRZNOGLORY-IFMALSPDSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]iodocyanopindolol from cloned human adrenergic beta-3 receptor expressed in CHO cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 534.58, ALogP 3.87, HBA 7, HBD 4, PSA 124.96, QED 0.19
Compound (SMILES): COc1ccc([C@@H](Cc2ccccc2)NC[C@H](O)CC(=O)c2ccc(O)c(NS(C)(=O)=O)c2)cc1OC
InChIKey: AFMJYZZCXPWXQR-FGZHOGPDSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]iodocyanopindolol from cloned human adrenergic beta-3 receptor expressed in CHO cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 528.63, ALogP 3.29, HBA 8, HBD 4, PSA 134.19, QED 0.2
Compound (SMILES): CC(C)N1C(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2OC(F)(F)F)NC(=O)C(C)(C)C)CCc2ccccc21
InChIKey: KWKDNJGPUXGBEA-NHCUHLMSSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human sodium channel Nav1.7 by FRET assay
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 533.59, ALogP 4.53, HBA 4, HBD 2, PSA 87.74, QED 0.55
Compound (SMILES): COc1ccc(CNC[C@H](O)CCc2ccc(O)c(NS(C)(=O)=O)c2)cc1
InChIKey: QXQMFPNDULKCRQ-MRXNPFEDSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]iodocyanopindolol from cloned human adrenergic beta-3 receptor expressed in CHO cells
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 394.49, ALogP 1.86, HBA 6, HBD 4, PSA 107.89, QED 0.46
Compound (SMILES): CS(=O)(=O)Nc1cc(CC[C@@H](O)CN[C@H](Cc2ccccc2)c2ccc(OC(F)F)cc2)ccc1O
InChIKey: MQEQMQDFRYVBCZ-FYYLOGMGSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]iodocyanopindolol from cloned human adrenergic beta-3 receptor expressed in CHO cells
Measurement: Ki = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 520.6, ALogP 4.23, HBA 6, HBD 4, PSA 107.89, QED 0.25
Compound (SMILES): CC(C)C1C(=O)Nc2cccc(OC[C@@H](O)CNC(C)(C)Cc3ccc(Oc4ccc(C(N)=O)cn4)cc3)c21
InChIKey: GJQJAGBAGXHUOX-GVNKFJBHSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta-3 adrenergic receptor expressed in CHO cells assessed as cAMP level
Measurement: EC50 = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 532.64, ALogP 4.02, HBA 7, HBD 4, PSA 135.8, QED 0.28
Compound (SMILES): CC(C)CC1C(=O)Nc2cccc(OC[C@@H](O)CNC(C)(C)Cc3ccc(Oc4ccc(C(N)=O)cn4)cc3)c21
InChIKey: JSEVUWGJHDUHQY-OWJIYDKWSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta-3 adrenergic receptor expressed in CHO cells assessed as cAMP level
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 546.67, ALogP 4.41, HBA 7, HBD 4, PSA 135.8, QED 0.25
Compound (SMILES): COc1ccc([C@@H](Cc2ccccc2)NC[C@H](O)CCc2ccc(O)c(NS(C)(=O)=O)c2)cc1OC
InChIKey: GRYVQQPLMUEFCQ-DHIUTWEWSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]iodocyanopindolol from cloned human adrenergic beta-3 receptor expressed in CHO cells
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 514.64, ALogP 3.65, HBA 7, HBD 4, PSA 117.12, QED 0.26
Compound (SMILES): CC(C)(Cc1ccc(Oc2ccc(C(N)=O)cn2)cc1)NC[C@H](O)COc1cccc2c1C(Cc1ccccc1)C(=O)N2
InChIKey: NNYKUVQEGQHDMX-PVCWFJFTSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta-3 adrenergic receptor expressed in CHO cells assessed as cAMP level
Measurement: EC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 580.69, ALogP 4.6, HBA 7, HBD 4, PSA 135.8, QED 0.18
Compound (SMILES): COc1cccc([C@@H](Cc2ccccc2)NC[C@H](O)Cc2ccc(O)c(NS(C)(=O)=O)c2)c1
InChIKey: RDRFEDNBEUPJBQ-FYYLOGMGSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]iodocyanopindolol from cloned human adrenergic beta-3 receptor expressed in CHO cells
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 470.59, ALogP 3.25, HBA 6, HBD 4, PSA 107.89, QED 0.32
Compound (SMILES): CC(C)(Cc1ccc(Oc2ccc(C(N)=O)cn2)cc1)NC[C@H](O)COc1cccc2c1C(C)(C)C(=O)N2
InChIKey: ZULQWWYGPITKAW-FQEVSTJZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta-3 adrenergic receptor expressed in CHO cells assessed as cAMP level
Measurement: EC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 518.61, ALogP 3.55, HBA 7, HBD 4, PSA 135.8, QED 0.3
Compound (SMILES): CCC1(CC)C(=O)Nc2cccc(OC[C@@H](O)CNC(C)(C)Cc3ccc(Oc4ccc(C(N)=O)cn4)cc3)c21
InChIKey: FCHGBYSOXBSHIM-QFIPXVFZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta-3 adrenergic receptor expressed in CHO cells assessed as cAMP level
Measurement: EC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 546.67, ALogP 4.33, HBA 7, HBD 4, PSA 135.8, QED 0.25
Compound (SMILES): COc1cccc([C@@H](Cc2ccccc2)NC[C@@H](O)Cc2ccc(O)c(NS(C)(=O)=O)c2)c1
InChIKey: RDRFEDNBEUPJBQ-JTHBVZDNSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]iodocyanopindolol from cloned human adrenergic beta-3 receptor expressed in CHO cells
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 470.59, ALogP 3.25, HBA 6, HBD 4, PSA 107.89, QED 0.32
Compound (SMILES): CC(C)(Cc1ccc(Oc2ccc(C(N)=O)cn2)cc1)NC[C@H](O)COc1cccc2c1C(Cc1ccccc1)(Cc1ccccc1)C(=O)N2
InChIKey: BGHYFJPSEDCVLZ-YTTGMZPUSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta-3 adrenergic receptor expressed in CHO cells assessed as cAMP level
Measurement: EC50 = 268.1 nM (pChEMBL 6.570000171661377)
Descriptors: MW 670.81, ALogP 6, HBA 7, HBD 4, PSA 135.8, QED 0.11
Compound (SMILES): CC(C)N1C(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2OC(F)(F)F)NC(=O)C(C)(C(F)(F)F)C(F)(F)F)CCc2ccccc21
InChIKey: TZANNCPHJUBFAE-RTBURBONSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human sodium channel Nav1.7 by FRET assay
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 641.53, ALogP 5.62, HBA 4, HBD 2, PSA 87.74, QED 0.37
Compound (SMILES): COc1ccc([C@@H](Cc2ccccc2)NC[C@H](O)Cc2ccc(O)c(NS(C)(=O)=O)c2)cc1
InChIKey: ZOPWMEPOXLCRCK-FYYLOGMGSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]iodocyanopindolol from cloned human adrenergic beta-3 receptor expressed in CHO cells
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 470.59, ALogP 3.25, HBA 6, HBD 4, PSA 107.89, QED 0.32
Compound (SMILES): COc1ccc([C@@H](Cc2ccccc2)NC[C@@H](O)Cc2ccc(O)c(NS(C)(=O)=O)c2)cc1
InChIKey: ZOPWMEPOXLCRCK-JTHBVZDNSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]iodocyanopindolol from cloned human adrenergic beta-3 receptor expressed in CHO cells
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 470.59, ALogP 3.25, HBA 6, HBD 4, PSA 107.89, QED 0.32
Compound (SMILES): CC(C)N1C(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2OC(F)(F)F)NC(=O)c2ccccc2)CCc2ccccc21
InChIKey: OSUHJGMKEMLVOD-DNQXCXABSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human sodium channel Nav1.7 by FRET assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 553.58, ALogP 4.8, HBA 4, HBD 2, PSA 87.74, QED 0.42
Compound (SMILES): CC(C)(Cc1ccc(Oc2ccc(C(N)=O)cn2)cc1)NC[C@H](O)COc1cccc2c1C1(CC1)C(=O)N2
InChIKey: WWQNLFHPDNSZMK-FQEVSTJZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta-3 adrenergic receptor expressed in CHO cells assessed as cAMP level
Measurement: EC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 516.6, ALogP 3.31, HBA 7, HBD 4, PSA 135.8, QED 0.31
Compound (SMILES): CC(C)N1C(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2OC(F)(F)F)NC(=O)c2ccc(F)cc2)CCc2ccccc21
InChIKey: RLLJWXZHALMEFQ-DNQXCXABSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human sodium channel Nav1.7 by FRET assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 571.57, ALogP 4.94, HBA 4, HBD 2, PSA 87.74, QED 0.38
Compound (SMILES): COc1ccc([C@@H](Cc2ccccc2)NC[C@H](O)Cc2ccc(O)c(NS(C)(=O)=O)c2)cc1OC
InChIKey: FAPFLIWIGPTUPT-FGZHOGPDSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]iodocyanopindolol from cloned human adrenergic beta-3 receptor expressed in CHO cells
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 500.62, ALogP 3.26, HBA 7, HBD 4, PSA 117.12, QED 0.28
Compound (SMILES): CC(C)N1C(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2OC(F)(F)F)NC(=O)c2ccc(C(F)(F)F)cc2)CCc2ccccc21
InChIKey: HIDLIVFEUKAWEF-DNQXCXABSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human sodium channel Nav1.7 by FRET assay
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 621.58, ALogP 5.82, HBA 4, HBD 2, PSA 87.74, QED 0.31
Compound (SMILES): CC(C)(Cc1ccc(Oc2ccc(C(N)=O)cn2)cc1)NC[C@H](O)COc1cccc2c1C1(CCC1)C(=O)N2
InChIKey: JQUOELSYHOYPCB-NRFANRHFSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta-3 adrenergic receptor expressed in CHO cells assessed as cAMP level
Measurement: EC50 = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 530.63, ALogP 3.7, HBA 7, HBD 4, PSA 135.8, QED 0.3
Compound (SMILES): CC(C)(Cc1ccc(Oc2ccc(C(N)=O)cn2)cc1)NC[C@H](O)COc1cccc2c1C1(CCCC1)C(=O)N2
InChIKey: QXPQGOYPJBKDKD-QFIPXVFZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta-3 adrenergic receptor expressed in CHO cells assessed as cAMP level
Measurement: EC50 = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 544.65, ALogP 4.09, HBA 7, HBD 4, PSA 135.8, QED 0.29
Compound (SMILES): CC(C)N1C(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2OC(F)(F)F)NC(=O)c2ccccc2C(F)(F)F)CCc2ccccc21
InChIKey: SNHBFCXHTUNEJO-DNQXCXABSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human sodium channel Nav1.7 by FRET assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 621.58, ALogP 5.82, HBA 4, HBD 2, PSA 87.74, QED 0.31
Compound (SMILES): CC(C)(Cc1ccc(Oc2ccc(C(N)=O)cn2)cc1)NC[C@H](O)COc1cccc2c1C1(CCCCC1)C(=O)N2
InChIKey: GUAOIBYEPJOBMW-QHCPKHFHSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta-3 adrenergic receptor expressed in CHO cells assessed as cAMP level
Measurement: EC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 558.68, ALogP 4.48, HBA 7, HBD 4, PSA 135.8, QED 0.27
Compound (SMILES): CC(C)N1C(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2OC(F)(F)F)NC(=O)c2ccc(F)cc2C(F)(F)F)CCc2ccccc21
InChIKey: VXUBRCBAJNNPKV-DNQXCXABSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human sodium channel Nav1.7 by FRET assay
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 639.57, ALogP 5.96, HBA 4, HBD 2, PSA 87.74, QED 0.3
Compound (SMILES): CC(C)N1C(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2OC(F)(F)F)NC(=O)c2ccccn2)CCc2ccccc21
InChIKey: CCCGBJZHYIPUTE-DHIUTWEWSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human sodium channel Nav1.7 by FRET assay
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 554.57, ALogP 4.19, HBA 5, HBD 2, PSA 100.63, QED 0.44
Compound (SMILES): CC(C)N1C(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2OC(F)(F)F)NC(=O)c2ccncc2)CCc2ccccc21
InChIKey: UZQGNCKZXQMZGT-DHIUTWEWSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human sodium channel Nav1.7 by FRET assay
Measurement: IC50 = 453 nM (pChEMBL 6.340000152587891)
Descriptors: MW 554.57, ALogP 4.19, HBA 5, HBD 2, PSA 100.63, QED 0.44
Compound (SMILES): CC(C)N1C(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2OC(F)(F)F)NC(=O)c2ncccn2)CCc2ccccc21
InChIKey: XLCKQEBOGQCJJG-NHCUHLMSSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human sodium channel Nav1.7 by FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 555.56, ALogP 3.59, HBA 6, HBD 2, PSA 113.52, QED 0.44
Compound (SMILES): CC(C)N1C(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2OC(F)(F)F)NC(=O)c2cncnc2)CCc2ccccc21
InChIKey: AOWGWPRODWVCGS-FGZHOGPDSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human sodium channel Nav1.7 by FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 555.56, ALogP 3.59, HBA 6, HBD 2, PSA 113.52, QED 0.44
Compound (SMILES): COc1ccc([C@@H](Cc2ccccc2)NC[C@@H](O)Cc2ccc(O)c(NS(C)(=O)=O)c2)cc1OC
InChIKey: FAPFLIWIGPTUPT-FCHUYYIVSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]iodocyanopindolol from cloned human adrenergic beta-3 receptor expressed in CHO cells
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 500.62, ALogP 3.26, HBA 7, HBD 4, PSA 117.12, QED 0.28
Compound (SMILES): COc1ccc([C@H](Cc2ccccc2)NC[C@@H](O)Cc2ccc(O)c(NS(C)(=O)=O)c2)cc1OC
InChIKey: FAPFLIWIGPTUPT-VXKWHMMOSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]iodocyanopindolol from cloned human adrenergic beta-3 receptor expressed in CHO cells
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 500.62, ALogP 3.26, HBA 7, HBD 4, PSA 117.12, QED 0.28
Compound (SMILES): COc1ccc([C@H](Cc2ccccc2)NC[C@H](O)Cc2ccc(O)c(NS(C)(=O)=O)c2)cc1OC
InChIKey: FAPFLIWIGPTUPT-YADHBBJMSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]iodocyanopindolol from cloned human adrenergic beta-3 receptor expressed in CHO cells
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 500.62, ALogP 3.26, HBA 7, HBD 4, PSA 117.12, QED 0.28
Compound (SMILES): CC(C)N1C(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2OC(F)(F)F)NC(=O)OC(C)(C)C)COc2ccccc21
InChIKey: RAPBVOOPLNIYRM-RTBURBONSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human sodium channel Nav1.7 by FRET assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 551.56, ALogP 4.34, HBA 6, HBD 2, PSA 106.2, QED 0.53
Compound (SMILES): CS(=O)(=O)Nc1cc(C[C@H](O)CN[C@H](Cc2ccccc2)c2ccc(Cl)c(Cl)c2)ccc1O
InChIKey: DUXRICMJEWSVFK-SIKLNZKXSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]iodocyanopindolol from cloned human adrenergic beta-3 receptor expressed in CHO cells
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 509.46, ALogP 4.55, HBA 5, HBD 4, PSA 98.66, QED 0.3
Compound (SMILES): COc1ccc([C@@H](Cc2ccccc2)NC[C@@H](O)Cc2ccc(O)c(NS(C)(=O)=O)c2)cc1O
InChIKey: BYUBXSXRLWKQOA-LEWJYISDSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]iodocyanopindolol from cloned human adrenergic beta-3 receptor expressed in CHO cells
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 486.59, ALogP 2.95, HBA 7, HBD 5, PSA 128.12, QED 0.26
Compound (SMILES): CS(=O)(=O)Nc1cc(C[C@H](O)CN[C@H](Cc2ccccc2)c2ccc(OC(F)F)c(OC(F)F)c2)ccc1O
InChIKey: FELOGKHNKMHLIR-VQTJNVASSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]iodocyanopindolol from cloned human adrenergic beta-3 receptor expressed in CHO cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 572.58, ALogP 4.44, HBA 7, HBD 4, PSA 117.12, QED 0.17
Compound (SMILES): COc1ccc([C@@H](Cc2ccccc2Cl)NC[C@@H](O)Cc2ccc(O)c(NS(C)(=O)=O)c2)cc1OC
InChIKey: GCASOKRZCWLCMD-RBBKRZOGSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]iodocyanopindolol from cloned human adrenergic beta-3 receptor expressed in CHO cells
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 535.06, ALogP 3.91, HBA 7, HBD 4, PSA 117.12, QED 0.26
Compound (SMILES): COc1ccc([C@@H](Cc2cccc(Cl)c2)NC[C@@H](O)Cc2ccc(O)c(NS(C)(=O)=O)c2)cc1OC
InChIKey: GSLYWIZUKZKVPL-FCHUYYIVSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]iodocyanopindolol from cloned human adrenergic beta-3 receptor expressed in CHO cells
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 535.06, ALogP 3.91, HBA 7, HBD 4, PSA 117.12, QED 0.26
Compound (SMILES): COc1ccc([C@@H](Cc2ccc(Cl)cc2)NC[C@@H](O)Cc2ccc(O)c(NS(C)(=O)=O)c2)cc1OC
InChIKey: PEGINHFZHPLROG-FCHUYYIVSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]iodocyanopindolol from cloned human adrenergic beta-3 receptor expressed in CHO cells
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 535.06, ALogP 3.91, HBA 7, HBD 4, PSA 117.12, QED 0.26
Compound (SMILES): CC(C)N1C(=O)C(NC(=O)[C@@H](Cc2ccccc2OC(F)(F)F)NC(=O)OC(C)(C)C)CCc2cccnc21
InChIKey: BPUUWPHEQWHLAX-GFOWMXPYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human sodium channel Nav1.7 by FRET assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 550.58, ALogP 4.29, HBA 6, HBD 2, PSA 109.86, QED 0.53
Compound (SMILES): COc1ccc(CNCC(O)Cc2ccc(O)c(NS(C)(=O)=O)c2)cc1
InChIKey: HFNIFYUWVUJCJF-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]iodocyanopindolol from cloned human adrenergic beta-3 receptor expressed in CHO cells
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 380.47, ALogP 1.47, HBA 6, HBD 4, PSA 107.89, QED 0.49
Compound (SMILES): CC(C)c1c(C(=O)NCc2ccccc2)nn(-c2ccc(F)cc2)c1OC[C@@H](O)C[C@@H](O)CC(=O)O
InChIKey: GJYSGJITZCUKRD-RTWAWAEBSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase in rat liver microsomes
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 499.54, ALogP 3.03, HBA 7, HBD 4, PSA 133.91, QED 0.3
Compound (SMILES): COc1ccc(CCNCC(O)Cc2ccc(O)c(NS(C)(=O)=O)c2)cc1OC
InChIKey: JEOKQVBQORZVAC-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]iodocyanopindolol from cloned human adrenergic beta-3 receptor expressed in CHO cells
Measurement: Ki = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 424.52, ALogP 1.52, HBA 7, HBD 4, PSA 117.12, QED 0.32
Compound (SMILES): CC(C)c1c(C(=O)N(C)Cc2ccccc2)nn(-c2ccc(F)cc2)c1OC[C@@H](O)C[C@@H](O)CC(=O)O
InChIKey: ZWAXQNCNRHKSOI-YADHBBJMSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase in rat liver microsomes
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 513.57, ALogP 3.37, HBA 7, HBD 3, PSA 125.12, QED 0.34
Compound (SMILES): CC(C)c1c(C(=O)NCc2cccc(F)c2F)nn(-c2ccc(F)cc2)c1OC[C@@H](O)C[C@@H](O)CC(=O)O
InChIKey: FDLHNOWKQMFSQT-MOPGFXCFSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase in rat liver microsomes
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 535.52, ALogP 3.31, HBA 7, HBD 4, PSA 133.91, QED 0.28
Compound (SMILES): CC(C)c1c(C(=O)N(C)Cc2cccc(F)c2F)nn(-c2ccc(F)cc2)c1OC[C@@H](O)C[C@@H](O)CC(=O)O
InChIKey: FAVJTEGZSHCVRL-UXHICEINSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase in rat liver microsomes
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 549.55, ALogP 3.65, HBA 7, HBD 3, PSA 125.12, QED 0.32
Compound (SMILES): CS(=O)(=O)Nc1cc(C[C@H](O)CNC(c2ccc(OC(F)F)cc2)c2ccc(OC(F)F)cc2)ccc1O
InChIKey: WNASSUBAOGLYFA-SFHVURJKSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]iodocyanopindolol from cloned human adrenergic beta-3 receptor expressed in CHO cells
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 558.55, ALogP 4.25, HBA 7, HBD 4, PSA 117.12, QED 0.18
Compound (SMILES): CC(C)N1C(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2OC(F)(F)F)NC(=O)OC(C)(C)C)CCc2cc(Cl)ccc21
InChIKey: KQCIXWJDYKRHJA-NHCUHLMSSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human sodium channel Nav1.7 by FRET assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 584.04, ALogP 5.55, HBA 5, HBD 2, PSA 96.97, QED 0.45
Compound (SMILES): COc1ccc(CC(Cc2ccc(OC)c(OC)c2)NC[C@@H](O)Cc2ccc(O)c(NS(C)(=O)=O)c2)cc1OC
InChIKey: WRXCIXZVWQRAMR-QHCPKHFHSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]iodocyanopindolol from cloned human adrenergic beta-3 receptor expressed in CHO cells
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 574.7, ALogP 3.15, HBA 9, HBD 4, PSA 135.58, QED 0.2
Compound (SMILES): COc1ccc([C@H](CCc2ccccc2)NC[C@H](O)Cc2ccc(O)c(NS(C)(=O)=O)c2)cc1OC
InChIKey: MXPUBPBHIUDTJX-PKTZIBPZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]iodocyanopindolol from human cloned adrenergic beta-1 receptor expressed in CHO cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 514.64, ALogP 3.65, HBA 7, HBD 4, PSA 117.12, QED 0.26
Compound (SMILES): CC(C)N1C(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2OC(F)(F)F)NC(=O)c2ccc(F)cc2C(F)(F)F)CCc2cc(Cl)ccc21
InChIKey: TYZBLZNODVXKFL-DNQXCXABSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human sodium channel Nav1.7 by FRET assay
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 674.01, ALogP 6.61, HBA 4, HBD 2, PSA 87.74, QED 0.26
Compound (SMILES): COc1ccc([C@H](CCc2ccccc2)NC[C@H](O)Cc2ccc(O)c(NS(C)(=O)=O)c2)cc1
InChIKey: YIIOYETUELEIHW-VWNXMTODSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]iodocyanopindolol from cloned human adrenergic beta-3 receptor expressed in CHO cells
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 484.62, ALogP 3.64, HBA 6, HBD 4, PSA 107.89, QED 0.29
Compound (SMILES): CC(C)N1C(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2F)NC(=O)c2ccc(F)cc2C(F)(F)F)CCc2cc(Cl)ccc21
InChIKey: GACCZOWWEMDUMW-JWQCQUIFSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human sodium channel Nav1.7 by FRET assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 608.01, ALogP 5.85, HBA 3, HBD 2, PSA 78.51, QED 0.33
Compound (SMILES): COc1cccc([C@H](CCc2ccccc2)NC[C@H](O)Cc2ccc(O)c(NS(C)(=O)=O)c2)c1
InChIKey: YDMLHIJQHJTIRS-VWNXMTODSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]iodocyanopindolol from cloned human adrenergic beta-3 receptor expressed in CHO cells
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 484.62, ALogP 3.64, HBA 6, HBD 4, PSA 107.89, QED 0.29
Compound (SMILES): CS(=O)(=O)Nc1cc(C[C@@H](O)CN[C@@H](CCc2ccccc2)c2ccc(OC(F)F)c(OC(F)F)c2)ccc1O
InChIKey: GRSIQKKNSPHJED-RTWAWAEBSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]iodocyanopindolol from cloned human adrenergic beta-3 receptor expressed in CHO cells
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 586.6, ALogP 4.83, HBA 7, HBD 4, PSA 117.12, QED 0.15
Compound (SMILES): CC(C)N1C(=O)[C@H](NC(=O)[C@@H](Cc2cccc(F)c2F)NC(=O)c2ccc(F)cc2C(F)(F)F)CCc2cc(Cl)ccc21
InChIKey: MVSHQRQAWLSKLY-DNQXCXABSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human sodium channel Nav1.7 by FRET assay
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 626, ALogP 5.99, HBA 3, HBD 2, PSA 78.51, QED 0.32
Compound (SMILES): COc1ccc([C@H](CCc2ccccc2Cl)NC[C@H](O)Cc2ccc(O)c(NS(C)(=O)=O)c2)cc1OC
InChIKey: HDLXDLDDNWHJGJ-GGAORHGYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]iodocyanopindolol from cloned human adrenergic beta-3 receptor expressed in CHO cells
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 549.09, ALogP 4.3, HBA 7, HBD 4, PSA 117.12, QED 0.24
Compound (SMILES): CC(C)N1C(=O)[C@H](NC(=O)[C@@H](Cc2ccc(F)cc2F)NC(=O)c2ccc(F)cc2C(F)(F)F)CCc2cc(Cl)ccc21
InChIKey: MDBNLIGWZBKGPY-JWQCQUIFSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human sodium channel Nav1.7 by FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 626, ALogP 5.99, HBA 3, HBD 2, PSA 78.51, QED 0.32
Compound (SMILES): COc1ccc([C@H](CCc2cccc(Cl)c2)NC[C@H](O)Cc2ccc(O)c(NS(C)(=O)=O)c2)cc1OC
InChIKey: UBISJHGCXANUDM-PKTZIBPZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]iodocyanopindolol from cloned human adrenergic beta-3 receptor expressed in CHO cells
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 549.09, ALogP 4.3, HBA 7, HBD 4, PSA 117.12, QED 0.24
Compound (SMILES): CC(C)N1C(=O)[C@H](NC(=O)[C@@H](Cc2cc(F)ccc2F)NC(=O)c2ccc(F)cc2C(F)(F)F)CCc2cc(Cl)ccc21
InChIKey: DTFSVSIXYYLVRO-JWQCQUIFSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human sodium channel Nav1.7 by FRET assay
Measurement: IC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 626, ALogP 5.99, HBA 3, HBD 2, PSA 78.51, QED 0.32
Compound (SMILES): COc1ccc([C@H](CCc2ccc(Cl)cc2)NC[C@H](O)Cc2ccc(O)c(NS(C)(=O)=O)c2)cc1OC
InChIKey: QJXDPNWALDKJNB-PKTZIBPZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]iodocyanopindolol from cloned human adrenergic beta-3 receptor expressed in CHO cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 549.09, ALogP 4.3, HBA 7, HBD 4, PSA 117.12, QED 0.24
Compound (SMILES): CC(C)N1C(=O)[C@H](NC(=O)[C@@H](Cc2c(F)cccc2F)NC(=O)c2ccc(F)cc2C(F)(F)F)CCc2cc(Cl)ccc21
InChIKey: YIYWNHHCOVCOAN-JWQCQUIFSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human sodium channel Nav1.7 by FRET assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 626, ALogP 5.99, HBA 3, HBD 2, PSA 78.51, QED 0.32
Compound (SMILES): CC(C)N1C(=O)[C@H](NC(=O)[C@@H](Cc2c(Cl)cccc2Cl)NC(=O)c2ccc(F)cc2C(F)(F)F)CCc2cc(Cl)ccc21
InChIKey: INZHGKGGIQWGHF-JWQCQUIFSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human sodium channel Nav1.7 by FRET assay
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 658.91, ALogP 7.02, HBA 3, HBD 2, PSA 78.51, QED 0.27
Compound (SMILES): Cc1ccc(CN(C)C(=O)c2nn(-c3ccc(F)cc3)c(OC[C@@H](O)C[C@@H](O)CC(=O)O)c2C(C)C)cc1
InChIKey: JNCIACHLMHSYJU-PKTZIBPZSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase in rat liver microsomes
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 527.59, ALogP 3.68, HBA 7, HBD 3, PSA 125.12, QED 0.33
Compound (SMILES): Cc1ccc(CNC(=O)c2nn(-c3ccc(F)cc3)c(OC[C@@H](O)C[C@@H](O)CC(=O)O)c2C(C)C)cc1
InChIKey: NUJQNVHXBHEJJD-YADHBBJMSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase in rat liver microsomes
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 513.57, ALogP 3.34, HBA 7, HBD 4, PSA 133.91, QED 0.29
Compound (SMILES): Cc1cccc(CNC(=O)c2nn(-c3ccc(F)cc3)c(OC[C@@H](O)C[C@@H](O)CC(=O)O)c2C(C)C)c1
InChIKey: KJCQIVZEEFILIS-YADHBBJMSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase in rat liver microsomes
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 513.57, ALogP 3.34, HBA 7, HBD 4, PSA 133.91, QED 0.29
Compound (SMILES): Cc1ccccc1CNC(=O)c1nn(-c2ccc(F)cc2)c(OC[C@@H](O)C[C@@H](O)CC(=O)O)c1C(C)C
InChIKey: ZAHAKGSYZSHOLX-YADHBBJMSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase in rat liver microsomes
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 513.57, ALogP 3.34, HBA 7, HBD 4, PSA 133.91, QED 0.29
Compound (SMILES): COc1ccc(CNC(=O)c2nn(-c3ccc(F)cc3)c(OC[C@@H](O)C[C@@H](O)CC(=O)O)c2C(C)C)cc1
InChIKey: IZGVKPJGRQWQJR-RTWAWAEBSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase in rat liver microsomes
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 529.57, ALogP 3.04, HBA 8, HBD 4, PSA 143.14, QED 0.26
Compound (SMILES): COc1cccc(CNC(=O)c2nn(-c3ccc(F)cc3)c(OC[C@@H](O)C[C@@H](O)CC(=O)O)c2C(C)C)c1
InChIKey: SBGJIKSFKHFLEJ-RTWAWAEBSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase in rat liver microsomes
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 529.57, ALogP 3.04, HBA 8, HBD 4, PSA 143.14, QED 0.26
Compound (SMILES): COc1ccccc1CNC(=O)c1nn(-c2ccc(F)cc2)c(OC[C@@H](O)C[C@@H](O)CC(=O)O)c1C(C)C
InChIKey: OVDLOXJEUYZUIU-RTWAWAEBSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase in rat liver microsomes
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 529.57, ALogP 3.04, HBA 8, HBD 4, PSA 143.14, QED 0.26
Compound (SMILES): CC(C)c1c(C(=O)NCc2ccc(Cl)cc2)nn(-c2ccc(F)cc2)c1OC[C@@H](O)C[C@@H](O)CC(=O)O
InChIKey: ASGGBKLLSUVRRU-RTWAWAEBSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase in rat liver microsomes
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 533.98, ALogP 3.68, HBA 7, HBD 4, PSA 133.91, QED 0.28
Compound (SMILES): CC(C)c1c(C(=O)NCc2cccc(Cl)c2)nn(-c2ccc(F)cc2)c1OC[C@@H](O)C[C@@H](O)CC(=O)O
InChIKey: PUALIFUATFGGNY-RTWAWAEBSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase in rat liver microsomes
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 533.98, ALogP 3.68, HBA 7, HBD 4, PSA 133.91, QED 0.28
Compound (SMILES): N#Cc1ncc2cc(Cc3ccccc3)n(C3CCCCC3)c2n1
InChIKey: CDRBHCLTCQQBPU-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K by fluorescence assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 316.41, ALogP 4.4, HBA 4, HBD 0, PSA 54.5, QED 0.72
Compound (SMILES): CC(C)c1c(C(=O)NCc2ccccc2Cl)nn(-c2ccc(F)cc2)c1OC[C@@H](O)C[C@@H](O)CC(=O)O
InChIKey: AXWOBMBZJFXJAC-UXHICEINSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase in rat liver microsomes
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 533.98, ALogP 3.68, HBA 7, HBD 4, PSA 133.91, QED 0.28
Compound (SMILES): CCOc1cccc(CN(C)C(=O)c2nn(-c3ccc(F)cc3)c(OC[C@@H](O)C[C@@H](O)CC(=O)O)c2C(C)C)c1
InChIKey: SFOKJHOOHWHHIX-PKTZIBPZSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase in rat liver microsomes
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 557.62, ALogP 3.77, HBA 8, HBD 3, PSA 134.35, QED 0.27
Compound (SMILES): N#Cc1ncc2cc(Cc3ccc(Cl)cc3)n(C3CCCCC3)c2n1
InChIKey: CRHQXVGHKNGJCS-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K by fluorescence assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 350.85, ALogP 5.05, HBA 4, HBD 0, PSA 54.5, QED 0.66
Compound (SMILES): COc1cc(CN(C)C(=O)c2nn(-c3ccc(F)cc3)c(OC[C@@H](O)C[C@@H](O)CC(=O)O)c2C(C)C)cc(OC)c1
InChIKey: ZNAJCIKMRLEKAA-YADHBBJMSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase in rat liver microsomes
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 573.62, ALogP 3.39, HBA 9, HBD 3, PSA 143.58, QED 0.26
Compound (SMILES): CC(C)c1c(C(=O)N(C)Cc2cccc(F)c2)nn(-c2ccc(F)cc2)c1OC[C@@H](O)C[C@@H](O)CC(=O)O
InChIKey: BNRHLGGVKRLQEG-YADHBBJMSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase in rat liver microsomes
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 531.56, ALogP 3.51, HBA 7, HBD 3, PSA 125.12, QED 0.33
Compound (SMILES): CC(C)c1c(C(=O)N(C)Cc2cccc(Cl)c2)nn(-c2ccc(F)cc2)c1OC[C@@H](O)C[C@@H](O)CC(=O)O
InChIKey: QPHWZVSPNVFKJH-YADHBBJMSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase in rat liver microsomes
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 548.01, ALogP 4.03, HBA 7, HBD 3, PSA 125.12, QED 0.31
Compound (SMILES): N#Cc1ncc2cc(Cc3ccc(-c4ccccc4)cc3)n(C3CCCCC3)c2n1
InChIKey: IWANVJXXUZSRDT-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K by fluorescence assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 392.51, ALogP 6.07, HBA 4, HBD 0, PSA 54.5, QED 0.42
Compound (SMILES): N#Cc1ncc2cc(Cc3ccc(N4CCOCC4)cc3)n(C3CCCCC3)c2n1
InChIKey: QHLNLSSQVYMDRJ-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K by fluorescence assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 401.51, ALogP 4.24, HBA 6, HBD 0, PSA 66.97, QED 0.65
Compound (SMILES): Cc1cccc(CN(C)C(=O)c2nn(-c3ccc(F)cc3)c(OC[C@@H](O)C[C@@H](O)CC(=O)O)c2C(C)C)c1
InChIKey: RHTZNQGDXQSHKZ-PKTZIBPZSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase in rat liver microsomes
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 527.59, ALogP 3.68, HBA 7, HBD 3, PSA 125.12, QED 0.33
Compound (SMILES): CN1CCN(c2ccc(Cc3cc4cnc(C#N)nc4n3C3CCCCC3)cc2)CC1
InChIKey: IBCATTULRMKVPF-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K by fluorescence assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 414.56, ALogP 4.15, HBA 6, HBD 0, PSA 60.98, QED 0.64
Compound (SMILES): CC(C)c1c(C(=O)N(C)Cc2cccc(C(F)(F)F)c2)nn(-c2ccc(F)cc2)c1OC[C@@H](O)C[C@@H](O)CC(=O)O
InChIKey: SLNMZDOWFGQVRY-YADHBBJMSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase in rat liver microsomes
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 581.56, ALogP 4.39, HBA 7, HBD 3, PSA 125.12, QED 0.27
Compound (SMILES): CCN(CC)Cc1ccc(Cc2cc3cnc(C#N)nc3n2C2CCCCC2)cc1
InChIKey: GMWDSXUYOQNALT-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K by fluorescence assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 401.56, ALogP 5.24, HBA 5, HBD 0, PSA 57.74, QED 0.54
Compound (SMILES): COc1cccc(CN(C)C(=O)c2nn(-c3ccc(F)cc3)c(OC[C@@H](O)C[C@@H](O)CC(=O)O)c2C(C)C)c1
InChIKey: GGHHUYDMLMMLKD-YADHBBJMSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase in rat liver microsomes
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 543.59, ALogP 3.38, HBA 8, HBD 3, PSA 134.35, QED 0.3
Compound (SMILES): CC(C)c1c(C(=O)N(C)Cc2ccc(F)c(F)c2)nn(-c2ccc(F)cc2)c1OC[C@@H](O)C[C@@H](O)CC(=O)O
InChIKey: YQOFXCGHHBKOJH-UXHICEINSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase in rat liver microsomes
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 549.55, ALogP 3.65, HBA 7, HBD 3, PSA 125.12, QED 0.32
Compound (SMILES): CN1CCN(Cc2ccc(Cc3cc4cnc(C#N)nc4n3C3CCCCC3)cc2)CC1
InChIKey: OQXYQZMSUBLQAU-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K by fluorescence assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 428.58, ALogP 4.15, HBA 6, HBD 0, PSA 60.98, QED 0.61
Compound (SMILES): CC(C)c1c(C(=O)N(C)Cc2ccccc2F)nn(-c2ccc(F)cc2)c1OC[C@@H](O)C[C@@H](O)CC(=O)O
InChIKey: HQTDHJQRDITCKI-RTWAWAEBSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase in rat liver microsomes
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 531.56, ALogP 3.51, HBA 7, HBD 3, PSA 125.12, QED 0.33
Compound (SMILES): CC(C)(C)Cn1c(Cc2ccccc2)cc2cnc(C#N)nc21
InChIKey: MTWFVGHXLPKAPY-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K by fluorescence assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 304.4, ALogP 3.94, HBA 4, HBD 0, PSA 54.5, QED 0.74
Compound (SMILES): CC(C)c1c(C(=O)N(C)Cc2ccc(F)cc2)nn(-c2ccc(F)cc2)c1OC[C@@H](O)C[C@@H](O)CC(=O)O
InChIKey: WTJOYWFUYQGCLE-YADHBBJMSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase in rat liver microsomes
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 531.56, ALogP 3.51, HBA 7, HBD 3, PSA 125.12, QED 0.33
Compound (SMILES): CC(C)c1c(C(=O)N(C)[C@H](C)c2ccccc2)nn(-c2ccc(F)cc2)c1OC[C@@H](O)C[C@@H](O)CC(=O)O
InChIKey: RLLOSQNXGYIGTB-YSZBQJHXSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase in rat liver microsomes
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 527.59, ALogP 3.93, HBA 7, HBD 3, PSA 125.12, QED 0.33
Compound (SMILES): CC(C)c1c(C(=O)NCCc2ccccc2)nn(-c2ccc(F)cc2)c1OC[C@@H](O)C[C@@H](O)CC(=O)O
InChIKey: YIUGYUCTBRGVMO-YADHBBJMSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase in rat liver microsomes
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 513.57, ALogP 3.07, HBA 7, HBD 4, PSA 133.91, QED 0.28
Compound (SMILES): Cc1ccc(Cc2cc3cnc(C#N)nc3n2CC(C)(C)C)cc1
InChIKey: QZUVNJHIOLCKNR-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K by fluorescence assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 318.42, ALogP 4.25, HBA 4, HBD 0, PSA 54.5, QED 0.73
Compound (SMILES): CCN(Cc1ccccc1)C(=O)c1nn(-c2ccc(F)cc2)c(OC[C@@H](O)C[C@@H](O)CC(=O)O)c1C(C)C
InChIKey: DTJSSFGAPFKCJU-PKTZIBPZSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase in rat liver microsomes
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 527.59, ALogP 3.76, HBA 7, HBD 3, PSA 125.12, QED 0.31
Compound (SMILES): CC(C)c1c(C(=O)NCC2CCCCC2)nn(-c2ccc(F)cc2)c1OC[C@@H](O)C[C@@H](O)CC(=O)O
InChIKey: WGQVBDKLKFLECV-RTWAWAEBSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase in rat liver microsomes
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 505.59, ALogP 3.41, HBA 7, HBD 4, PSA 133.91, QED 0.35
Compound (SMILES): CCCCNC(=O)c1nn(-c2ccc(F)cc2)c(OC[C@@H](O)C[C@@H](O)CC(=O)O)c1C(C)C
InChIKey: XOBBTLVBHHPPRH-MSOLQXFVSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase in rat liver microsomes
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 465.52, ALogP 2.63, HBA 7, HBD 4, PSA 133.91, QED 0.33
Compound (SMILES): CC(C)c1c(C(=O)N(C)CC2CCCCC2)nn(-c2ccc(F)cc2)c1OC[C@@H](O)C[C@@H](O)CC(=O)O
InChIKey: LEEKGUHBAWHKQS-YADHBBJMSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase in rat liver microsomes
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 519.61, ALogP 3.75, HBA 7, HBD 3, PSA 125.12, QED 0.39
Compound (SMILES): CC(C)c1c(C(=O)N2CCCC2c2ccccc2)nn(-c2ccc(F)cc2)c1OC[C@@H](O)C[C@@H](O)CC(=O)O
InChIKey: VSKOZURXNCTEIB-NHIDMIJISA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase in rat liver microsomes
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 539.6, ALogP 4.08, HBA 7, HBD 3, PSA 125.12, QED 0.34