lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C)c(-c2nc(C(=O)Nc3cccc(C(=O)O)c3)c(CCC34CC5CC(CC(C5)C3)C4)[nH]2)c(C)c1
InChIKey: ZEGDFKWCWZUXQX-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Concentration required to inhibit the binding of 20 pM [125I]-BH-CCK-8S radioligand to mouse cortical membrane CCK2 receptor
Measurement: Ki = 26.92 nM (pChEMBL 7.570000171661377)
Descriptors: MW 511.67, ALogP 7.1, HBA 3, HBD 3, PSA 95.08, QED 0.32
Compound (SMILES): COc1cc(C(=O)N2CC[C@@](CCN3CCC(C(N)=O)(c4ccccc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC
InChIKey: WZMVQZJKOVPVGZ-MGBGTMOVSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Inhibitory concentration against tachykinin receptor 2
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 640.61, ALogP 5.71, HBA 6, HBD 1, PSA 94.33, QED 0.31
Compound (SMILES): c1cc2c(c(N3CCN(CCCCc4c[nH]c5ccccc45)CC3)c1)OCCO2
InChIKey: DDLKKLRIFBJGAF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro inhibitory constant against [3H]paroxetine binding to rat frontal cortex membrane serotonin reuptake site
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 391.52, ALogP 4.08, HBA 4, HBD 1, PSA 40.73, QED 0.64
Compound (SMILES): c1cc2c(c(N3CCN(CCCCCc4c[nH]c5ccccc45)CC3)c1)OCCO2
InChIKey: UIIYRSHAVQCSGP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro inhibitory constant against [3H]paroxetine binding to rat frontal cortex membrane serotonin reuptake site
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 405.54, ALogP 4.47, HBA 4, HBD 1, PSA 40.73, QED 0.59
Compound (SMILES): Cc1cc(C)c(-c2nc(C(=O)Nc3ccc(C)c(C(=O)O)c3)c(CCC34CC5CC(CC(C5)C3)C4)[nH]2)c(C)c1
InChIKey: MYYQAPSPAKFHPX-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Concentration required to inhibit the binding of 20 pM [125I]-BH-CCK-8S radioligand to mouse cortical membrane CCK2 receptor
Measurement: Ki = 3.02 nM (pChEMBL 8.520000457763672)
Descriptors: MW 525.69, ALogP 7.41, HBA 3, HBD 3, PSA 95.08, QED 0.3
Compound (SMILES): Cc1nc(C(=O)Nc2cccc(C(=O)O)c2)c(CCC23CC4CC(CC(C4)C2)C3)[nH]1
InChIKey: DKTWTOWWZXZHNH-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Concentration required to inhibit the binding of 20 pM [125I]-BH-CCK-8S radioligand to mouse cortical membrane CCK2 receptor
Measurement: Ki = 2344.23 nM (pChEMBL 5.630000114440918)
Descriptors: MW 407.51, ALogP 4.82, HBA 3, HBD 3, PSA 95.08, QED 0.64
Compound (SMILES): CCCc1nc(C(=O)Nc2cccc(C(=O)O)c2)c(CCC23CC4CC(CC(C4)C2)C3)[nH]1
InChIKey: CXIIAZUZMXKQBV-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Concentration required to inhibit the binding of 20 pM [125I]-BH-CCK-8S radioligand to mouse cortical membrane CCK2 receptor
Measurement: Ki = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 435.57, ALogP 5.46, HBA 3, HBD 3, PSA 95.08, QED 0.51
Compound (SMILES): Fc1cccc2[nH]cc(CCCN3CCN(c4cccc5c4OCCO5)CC3)c12
InChIKey: BWSYDGBUARPSLW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro inhibitory constant against [3H]paroxetine binding to rat frontal cortex membrane serotonin reuptake site
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 395.48, ALogP 3.83, HBA 4, HBD 1, PSA 40.73, QED 0.71
Compound (SMILES): Fc1ccc2[nH]cc(CCCN3CCN(c4cccc5c4OCCO5)CC3)c2c1
InChIKey: QRZZRWQKVCHMJC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro inhibitory constant against [3H]paroxetine binding to rat frontal cortex membrane serotonin reuptake site
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 395.48, ALogP 3.83, HBA 4, HBD 1, PSA 40.73, QED 0.71
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@H]1CCCN(S(=O)(=O)c2ccccn2)CC1=O
InChIKey: LFKWIZQIKIHFJP-GMAHTHKFSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Apparent inhibitory constant against human cathepsin K
Measurement: Ki = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 537.64, ALogP 2.31, HBA 7, HBD 2, PSA 138.43, QED 0.45
Compound (SMILES): CC(C)c1nc(C(=O)Nc2cccc(C(=O)O)c2)c(CCC23CC4CC(CC(C4)C2)C3)[nH]1
InChIKey: QOJWXDYKUJUWOW-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Concentration required to inhibit the binding of 20 pM [125I]-BH-CCK-8S radioligand to mouse cortical membrane CCK2 receptor
Measurement: Ki = 186.21 nM (pChEMBL 6.730000019073486)
Descriptors: MW 435.57, ALogP 5.63, HBA 3, HBD 3, PSA 95.08, QED 0.52
Compound (SMILES): CC(C)(C)c1nc(C(=O)Nc2cccc(C(=O)O)c2)c(CCC23CC4CC(CC(C4)C2)C3)[nH]1
InChIKey: HKBYMWFROSMGAG-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Concentration required to inhibit the binding of 20 pM [125I]-BH-CCK-8S radioligand to mouse cortical membrane CCK2 receptor
Measurement: Ki = 67.61 nM (pChEMBL 7.170000076293945)
Descriptors: MW 449.6, ALogP 5.81, HBA 3, HBD 3, PSA 95.08, QED 0.52
Compound (SMILES): Fc1ccc2c(CCCN3CCN(c4cccc5c4OCCO5)CC3)c[nH]c2c1
InChIKey: CSPGDCAGTHQSNB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro inhibitory constant against [3H]paroxetine binding to rat frontal cortex membrane serotonin reuptake site
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 395.48, ALogP 3.83, HBA 4, HBD 1, PSA 40.73, QED 0.71
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cccc2cccnc12)C(=O)N[C@H]1CCCN(S(=O)(=O)c2ccccn2)CC1=O
InChIKey: OZNGVEHEJAXJKC-VXKWHMMOSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Apparent inhibitory constant against human cathepsin K
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 537.64, ALogP 2.31, HBA 7, HBD 2, PSA 138.43, QED 0.45
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2[nH]c(C3CC3)nc2CCC23CC4CC(CC(C4)C2)C3)c1
InChIKey: ZFCACPUIPUTNRV-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Concentration required to inhibit the binding of 20 pM [125I]-BH-CCK-8S radioligand to mouse cortical membrane CCK2 receptor
Measurement: Ki = 776.25 nM (pChEMBL 6.110000133514404)
Descriptors: MW 433.55, ALogP 5.39, HBA 3, HBD 3, PSA 95.08, QED 0.55
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2[nH]c(C3CCCC3)nc2CCC23CC4CC(CC(C4)C2)C3)c1
InChIKey: SWOWFWBJUIRCIU-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Concentration required to inhibit the binding of 20 pM [125I]-BH-CCK-8S radioligand to mouse cortical membrane CCK2 receptor
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 461.61, ALogP 6.17, HBA 3, HBD 3, PSA 95.08, QED 0.46
Compound (SMILES): Fc1cccc2c(CCCN3CCN(c4cccc5c4OCCO5)CC3)c[nH]c12
InChIKey: QXNLKLXHIUEHPN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro inhibitory constant against [3H]paroxetine binding to rat frontal cortex membrane serotonin reuptake site
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 395.48, ALogP 3.83, HBA 4, HBD 1, PSA 40.73, QED 0.71
Compound (SMILES): COc1ccc2[nH]cc(CCCN3CCN(c4cccc5c4OCCO5)CC3)c2c1
InChIKey: KZQWOGYXIVRWJV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro inhibitory constant against [3H]paroxetine binding to rat frontal cortex membrane serotonin reuptake site
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 407.51, ALogP 3.7, HBA 5, HBD 1, PSA 49.96, QED 0.68
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2[nH]c(C3CCCCC3)nc2CCC23CC4CC(CC(C4)C2)C3)c1
InChIKey: ZXEPWVGSUXIBGI-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Concentration required to inhibit the binding of 20 pM [125I]-BH-CCK-8S radioligand to mouse cortical membrane CCK2 receptor
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 475.63, ALogP 6.56, HBA 3, HBD 3, PSA 95.08, QED 0.42
Compound (SMILES): Clc1cccc2[nH]cc(CCCN3CCN(c4cccc5c4OCCO5)CC3)c12
InChIKey: MHRUHQSEUXHBOR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro inhibitory constant against [3H]paroxetine binding to rat frontal cortex membrane serotonin reuptake site
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 411.93, ALogP 4.35, HBA 4, HBD 1, PSA 40.73, QED 0.68
Compound (SMILES): Clc1ccc2[nH]cc(CCCN3CCN(c4cccc5c4OCCO5)CC3)c2c1
InChIKey: PCCIOJLFBPKJRF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro inhibitory constant against [3H]paroxetine binding to rat frontal cortex membrane serotonin reuptake site
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 411.93, ALogP 4.35, HBA 4, HBD 1, PSA 40.73, QED 0.68
Compound (SMILES): Cc1ccccc1-c1nc(C(=O)Nc2cccc(C(=O)O)c2)c(CCC23CC4CC(CC(C4)C2)C3)[nH]1
InChIKey: UOENESGQJOIQSX-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Concentration required to inhibit the binding of 20 pM [125I]-BH-CCK-8S radioligand to mouse cortical membrane CCK2 receptor
Measurement: Ki = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 483.61, ALogP 6.48, HBA 3, HBD 3, PSA 95.08, QED 0.36
Compound (SMILES): Cc1ccccc1-c1nc(C(=O)Nc2cccc(C(=O)O)c2)c(CCC(C)C)[nH]1
InChIKey: LGPXHVTVZHICSD-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Concentration required to inhibit the binding of 20 pM [125I]-BH-CCK-8S radioligand to mouse cortical membrane CCK2 receptor
Measurement: Ki = 8317.64 nM (pChEMBL 5.079999923706055)
Descriptors: MW 391.47, ALogP 4.92, HBA 3, HBD 3, PSA 95.08, QED 0.53
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2[nH]c(C3CCCCCC3)nc2CCC23CC4CC(CC(C4)C2)C3)c1
InChIKey: JCENCZMCSSSIND-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Concentration required to inhibit the binding of 20 pM [125I]-BH-CCK-8S radioligand to mouse cortical membrane CCK2 receptor
Measurement: Ki = 11.75 nM (pChEMBL 7.929999828338623)
Descriptors: MW 489.66, ALogP 6.95, HBA 3, HBD 3, PSA 95.08, QED 0.37
Compound (SMILES): Clc1ccc2c(CCCN3CCN(c4cccc5c4OCCO5)CC3)c[nH]c2c1
InChIKey: FXNATMMZTJGLHL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro inhibitory constant against [3H]paroxetine binding to rat frontal cortex membrane serotonin reuptake site
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 411.93, ALogP 4.35, HBA 4, HBD 1, PSA 40.73, QED 0.68
Compound (SMILES): Clc1cccc2c(CCCN3CCN(c4cccc5c4OCCO5)CC3)c[nH]c12
InChIKey: PGWINTIXBMKEKI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro inhibitory constant against [3H]paroxetine binding to rat frontal cortex membrane serotonin reuptake site
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 411.93, ALogP 4.35, HBA 4, HBD 1, PSA 40.73, QED 0.68
Compound (SMILES): Cc1ccccc1-c1nc(C(=O)Nc2cccc(C(=O)O)c2)c(CCC2CCCCC2)[nH]1
InChIKey: SKUFNCMKIZKKOD-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Concentration required to inhibit the binding of 20 pM [125I]-BH-CCK-8S radioligand to mouse cortical membrane CCK2 receptor
Measurement: Ki = 616.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 431.54, ALogP 5.85, HBA 3, HBD 3, PSA 95.08, QED 0.44
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2[nH]c(C34CCC(CC3)CC4)nc2CCC23CC4CC(CC(C4)C2)C3)c1
InChIKey: BXSYWNFICYSSKM-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Concentration required to inhibit the binding of 20 pM [125I]-BH-CCK-8S radioligand to mouse cortical membrane CCK2 receptor
Measurement: Ki = 20.42 nM (pChEMBL 7.690000057220459)
Descriptors: MW 501.67, ALogP 6.73, HBA 3, HBD 3, PSA 95.08, QED 0.39
Compound (SMILES): O=C(Nc1ccccc1)Nc1[nH]nc2nnc(-c3ccccc3)c(-c3ccccc3)c12
InChIKey: BUUXBIIFLQVFAR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK-3beta using YRRAAVPPSPSLSRHSSPHQS(p) EDEEE substrate peptide and [gamma-33P-ATP] incubated for 40 mins by scintillation counting method
Measurement: IC50 = 7360 nM (pChEMBL 5.130000114440918)
Descriptors: MW 406.45, ALogP 5.33, HBA 4, HBD 3, PSA 95.59, QED 0.38
Compound (SMILES): Cc1ccc2[nH]cc(CCCN3CCN(c4cccc5c4OCCO5)CC3)c2c1
InChIKey: LZFYLPRQFJAOOB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro inhibitory constant against [3H]paroxetine binding to rat frontal cortex membrane serotonin reuptake site
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 391.52, ALogP 4, HBA 4, HBD 1, PSA 40.73, QED 0.71
Compound (SMILES): Cc1cccc2c(CCCN3CCN(c4cccc5c4OCCO5)CC3)c[nH]c12
InChIKey: DLWMCYZLTYRCLS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro inhibitory constant against [3H]paroxetine binding to rat frontal cortex membrane serotonin reuptake site
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 391.52, ALogP 4, HBA 4, HBD 1, PSA 40.73, QED 0.71
Compound (SMILES): Cc1ccccc1-c1nc(C(=O)Nc2cccc(C(=O)O)c2)c(CCc2ccccc2)[nH]1
InChIKey: DNCCKQBXYFVXBL-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Concentration required to inhibit the binding of 20 pM [125I]-BH-CCK-8S radioligand to mouse cortical membrane CCK2 receptor
Measurement: Ki = 2691.53 nM (pChEMBL 5.570000171661377)
Descriptors: MW 425.49, ALogP 5.12, HBA 3, HBD 3, PSA 95.08, QED 0.38
Compound (SMILES): CC1(c2nc(C(=O)Nc3cccc(C(=O)O)c3)c(CCC34CC5CC(CC(C5)C3)C4)[nH]2)CCCCC1
InChIKey: SENALJXYBWJQJJ-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Concentration required to inhibit the binding of 20 pM [125I]-BH-CCK-8S radioligand to mouse cortical membrane CCK2 receptor
Measurement: Ki = 17.78 nM (pChEMBL 7.75)
Descriptors: MW 489.66, ALogP 6.73, HBA 3, HBD 3, PSA 95.08, QED 0.4
Compound (SMILES): c1cc2c(c(N3CCN(CCCc4c[nH]c5ccccc45)CC3)c1)CCCO2
InChIKey: VESYQRNECIQPBD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro inhibitory constant against [3H]paroxetine binding to rat frontal cortex membrane serotonin reuptake site
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 375.52, ALogP 4.25, HBA 3, HBD 1, PSA 31.5, QED 0.72
Compound (SMILES): Cc1ccc(NC(=O)c2[nH]c(C3(C)CCCCC3)nc2CCC23CC4CC(CC(C4)C2)C3)cc1C(=O)O
InChIKey: PZLNPXKYCTZVAW-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Concentration required to inhibit the binding of 20 pM [125I]-BH-CCK-8S radioligand to mouse cortical membrane CCK2 receptor
Measurement: Ki = 3.311 nM (pChEMBL 8.479999542236328)
Descriptors: MW 503.69, ALogP 7.04, HBA 3, HBD 3, PSA 95.08, QED 0.38
Compound (SMILES): c1cc2c(c(N3CCN(CCCc4c[nH]c5ccccc45)CC3)c1)CCCN2
InChIKey: IJQNDNMGXIXMSM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro inhibitory constant against [3H]paroxetine binding to rat frontal cortex membrane serotonin reuptake site
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 374.53, ALogP 4.28, HBA 3, HBD 2, PSA 34.3, QED 0.7
Compound (SMILES): CN1CCCc2c1cccc2N1CCN(CCCc2c[nH]c3ccccc23)CC1
InChIKey: MVCKFMYJPCUEDZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro inhibitory constant against [3H]paroxetine binding to rat frontal cortex membrane serotonin reuptake site
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 388.56, ALogP 4.31, HBA 3, HBD 1, PSA 25.51, QED 0.71
Compound (SMILES): CC1CNc2cccc(N3CCN(CCCc4c[nH]c5ccccc45)CC3)c2C1
InChIKey: PEAYDJLRNGKNSM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro inhibitory constant against [3H]paroxetine binding to rat frontal cortex membrane serotonin reuptake site
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 388.56, ALogP 4.53, HBA 3, HBD 2, PSA 34.3, QED 0.67
Compound (SMILES): O=C1CCc2c(cccc2N2CCN(CCCc3c[nH]c4ccccc34)CC2)N1
InChIKey: GYEZZFVNEZKQSN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro inhibitory constant against [3H]paroxetine binding to rat frontal cortex membrane serotonin reuptake site
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 388.51, ALogP 3.81, HBA 3, HBD 2, PSA 51.37, QED 0.7
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2[nH]c(C34CCC(CC3)CC4)nc2COC23CC4CC(CC(C4)C2)C3)c1
InChIKey: KLDWQAKTWGNFLF-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Concentration required to inhibit the binding of 20 pM [125I]-BH-CCK-8S radioligand to mouse cortical membrane CCK2 receptor
Measurement: Ki = 27.54 nM (pChEMBL 7.559999942779541)
Descriptors: MW 503.64, ALogP 6.07, HBA 4, HBD 3, PSA 104.31, QED 0.43
Compound (SMILES): Cc1cc(C)c(-c2nc(C(=O)Nc3cccc(C(=O)O)c3)c(COC34CC5CC(CC(C5)C3)C4)[nH]2)c(C)c1
InChIKey: XVPUHDXGAHGMAZ-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Concentration required to inhibit the binding of 20 pM [125I]-BH-CCK-8S radioligand to mouse cortical membrane CCK2 receptor
Measurement: Ki = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 513.64, ALogP 6.44, HBA 4, HBD 3, PSA 104.31, QED 0.34
Compound (SMILES): O=C1COc2c(cccc2N2CCN(CCCc3c[nH]c4ccccc34)CC2)N1
InChIKey: MKNKEMCPBIDCMA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro inhibitory constant against [3H]paroxetine binding to rat frontal cortex membrane serotonin reuptake site
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 390.49, ALogP 3.25, HBA 4, HBD 2, PSA 60.6, QED 0.7
Compound (SMILES): CC1Oc2c(cccc2N2CCN(CCCc3c[nH]c4ccccc34)CC2)NC1=O
InChIKey: DXVUFDJAEHWWRG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro inhibitory constant against [3H]paroxetine binding to rat frontal cortex membrane serotonin reuptake site
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 404.51, ALogP 3.64, HBA 4, HBD 2, PSA 60.6, QED 0.68
Compound (SMILES): c1ccc(-c2cn3c4c(sc3n2)CCCC4)cc1
InChIKey: BMJUSKUKEOQRFS-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1): repression of SF-1 (NR5A1) activated StAR promoter by full-length DAX-1. (Class of assay: confirmatory) 
Measurement: IC50 > 67581 nM (pChEMBL 4.170000076293945)
Descriptors: MW 254.36, ALogP 3.94, HBA 3, HBD 0, PSA 17.3, QED 0.64
Compound (SMILES): CC1(C)Oc2c(cccc2N2CCN(CCCc3c[nH]c4ccccc34)CC2)NC1=O
InChIKey: NXIWXBJHNOSEDP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro inhibitory constant against [3H]paroxetine binding to rat frontal cortex membrane serotonin reuptake site
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 418.54, ALogP 4.03, HBA 4, HBD 2, PSA 60.6, QED 0.66
Compound (SMILES): CC1Oc2c(N3CCN(CCCc4c[nH]c5ccccc45)CC3)cccc2N(C)C1=O
InChIKey: YEOWMZRSKXXMFL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro inhibitory constant against [3H]paroxetine binding to rat frontal cortex membrane serotonin reuptake site
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 418.54, ALogP 3.67, HBA 4, HBD 1, PSA 51.81, QED 0.69
Compound (SMILES): Cc1ccccc1-c1nc(C(=O)Nc2cccc(CC(=O)O)c2)c(CCC23CC4CC(CC(C4)C2)C3)[nH]1
InChIKey: UAUAYXKIQBNMBX-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Concentration required to inhibit the binding of 20 pM [125I]BH-CCK-8S radioligand to guinea pig pancreas CCK1 receptor
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 497.64, ALogP 6.41, HBA 3, HBD 3, PSA 95.08, QED 0.33
Compound (SMILES): Cc1ccccc1-c1nc(C(=O)Nc2cccc(CCC(=O)O)c2)c(CCC23CC4CC(CC(C4)C2)C3)[nH]1
InChIKey: DWIACYULJQEKIS-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Concentration required to inhibit the binding of 20 pM [125I]-BH-CCK-8S radioligand to mouse cortical membrane CCK2 receptor
Measurement: Ki = 6.918 nM (pChEMBL 8.15999984741211)
Descriptors: MW 511.67, ALogP 6.8, HBA 3, HBD 3, PSA 95.08, QED 0.29
Compound (SMILES): c1cc2c(c(N3CCN(CCCc4c[nH]c5ccccc45)CC3)c1)OCCN2
InChIKey: DQMYTOLIZBNFND-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro inhibitory constant against [3H]paroxetine binding to rat frontal cortex membrane serotonin reuptake site
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 376.5, ALogP 3.73, HBA 4, HBD 2, PSA 43.53, QED 0.71
Compound (SMILES): C[C@H]1Oc2c(cccc2N2CCN(CCCc3c[nH]c4ccccc34)CC2)NC1=O
InChIKey: DXVUFDJAEHWWRG-QGZVFWFLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro inhibitory constant against [3H]paroxetine binding to rat frontal cortex membrane serotonin reuptake site
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 404.51, ALogP 3.64, HBA 4, HBD 2, PSA 60.6, QED 0.68
Compound (SMILES): Cc1ccc(NC(=O)c2[nH]c(-c3ccccc3C)nc2CCC23CC4CC(CC(C4)C2)C3)cc1C(=O)O
InChIKey: PDKVMFCONNRTTK-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Concentration required to inhibit the binding of 20 pM [125I]-BH-CCK-8S radioligand to mouse cortical membrane CCK2 receptor
Measurement: Ki = 5.888 nM (pChEMBL 8.229999542236328)
Descriptors: MW 497.64, ALogP 6.79, HBA 3, HBD 3, PSA 95.08, QED 0.33
Compound (SMILES): CCOC(=O)C(=O)/C=C(\O)c1cn(Cc2ccc(F)cc2)c2ccc(Cl)cc12
InChIKey: FJFHOUORJSHHRE-GRSHGNNSSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: In vitro concentration required to inhibit the HIV-1 integrase 3' strand transfer
Measurement: IC50 = 11470 nM (pChEMBL 4.940000057220459)
Descriptors: MW 401.82, ALogP 4.51, HBA 5, HBD 1, PSA 68.53, QED 0.29
Compound (SMILES): CCOC(=O)C(=O)/C=C(\O)c1cn(Cc2ccccc2)c2ccc(OC)cc12
InChIKey: YHOHWUVBNQQPKE-NDENLUEZSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: In vitro concentration required to inhibit the HIV-1 integrase strand transfer
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 379.41, ALogP 3.73, HBA 6, HBD 1, PSA 77.76, QED 0.29
Compound (SMILES): CCOC(=O)C(=O)/C=C(\O)c1cn(Cc2ccc(F)cc2)c2ccc(OC)cc12
InChIKey: NASKVUDQYPPIKL-JAIQZWGSSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: In vitro concentration required to inhibit the HIV-1 integrase strand transfer
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 397.4, ALogP 3.87, HBA 6, HBD 1, PSA 77.76, QED 0.28
Compound (SMILES): CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)NC(C)C)c1ccc(F)cc1F
InChIKey: QGSYCKKZFPLTMQ-UBFVSLLYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]oxytocin from human V1b vasopressin receptor
Measurement: Ki < 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 497.59, ALogP 3.69, HBA 3, HBD 2, PSA 78.51, QED 0.61
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1cn(Cc2ccc(F)cc2)c2ccccc12
InChIKey: XEPABNKDQLQPER-MFOYZWKCSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: In vitro concentration required to inhibit the HIV-1 integrase 3' strand transfer
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 339.32, ALogP 3.38, HBA 4, HBD 2, PSA 79.53, QED 0.42
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1cn(Cc2ccccc2)c2ccc(Cl)cc12
InChIKey: CIKCJNMFQABJAS-MFOYZWKCSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: In vitro concentration required to inhibit the HIV-1 integrase 3' strand transfer
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 355.78, ALogP 3.9, HBA 4, HBD 2, PSA 79.53, QED 0.41
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1cn(Cc2ccc(F)cc2)c2ccc(Cl)cc12
InChIKey: RLZOCCDYGUIPOU-IUXPMGMMSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: In vitro concentration required to inhibit the HIV-1 integrase 3' strand transfer
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 373.77, ALogP 4.03, HBA 4, HBD 2, PSA 79.53, QED 0.4
Compound (SMILES): COc1ccc2c(c1)c(/C(O)=C/C(=O)C(=O)O)cn2Cc1ccccc1
InChIKey: WIVHNZHOGMVTJH-ZDLGFXPLSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: In vitro concentration required to inhibit the HIV-1 integrase 3' strand transfer
Measurement: IC50 = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 351.36, ALogP 3.25, HBA 5, HBD 2, PSA 88.76, QED 0.4
Compound (SMILES): COc1ccc2c(c1)c(/C(O)=C/C(=O)C(=O)O)cn2Cc1ccc(F)cc1
InChIKey: VKWUJEVRYSCSRN-NVMNQCDNSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: In vitro concentration required to inhibit the HIV-1 integrase 3' strand transfer
Measurement: IC50 = 2710 nM (pChEMBL 5.570000171661377)
Descriptors: MW 369.35, ALogP 3.39, HBA 5, HBD 2, PSA 88.76, QED 0.39
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cccc2ccccc12)C(=O)N[C@H]1CCCN(S(=O)(=O)c2ccccn2)CC1=O
InChIKey: AWEFNCACPBKWGG-ZEQRLZLVSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Apparent inhibitory constant against human cathepsin K
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 536.65, ALogP 2.92, HBA 6, HBD 2, PSA 125.54, QED 0.46
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCN(S(=O)(=O)c2ccccn2)CC1=O)c1cc2ccccc2o1
InChIKey: VGIWPEJPLFVKSL-GOTSBHOMSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Apparent inhibitory constant against human cathepsin K
Measurement: Ki = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 560.63, ALogP 2.71, HBA 7, HBD 2, PSA 138.68, QED 0.34
Compound (SMILES): O=C(N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H]1CCCN(S(=O)(=O)c2ccccn2)CC1=O)c1cc2ccccc2o1
InChIKey: BBECUGKQKLZBOE-SVBPBHIXSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Apparent inhibitory constant against human cathepsin K
Measurement: Ki = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 610.69, ALogP 3.86, HBA 7, HBD 2, PSA 138.68, QED 0.27
Compound (SMILES): O=C(N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H]1CCCN(S(=O)(=O)c2ccccn2)CC1=O)c1cccc2ccccc12
InChIKey: BLJKFTVYZPTNBP-CONSDPRKSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Apparent inhibitory constant against human cathepsin K
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 620.73, ALogP 4.27, HBA 6, HBD 2, PSA 125.54, QED 0.27
Compound (SMILES): COc1ccc(-c2cn3c4c(sc3n2)CCCC4)cc1
InChIKey: RQGHLASMYPXWEW-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 284.38, ALogP 3.95, HBA 4, HBD 0, PSA 26.53, QED 0.71
Compound (SMILES): CCC(C)[C@H](NS(=O)(=O)c1cccc2ccccc12)C(=O)N[C@H](C=O)Cc1cc2ccccc2[nH]1
InChIKey: LBJZOWAHNPGWGP-CZOSNNJRSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Apparent inhibitory constant against human cathepsin K
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 491.61, ALogP 3.94, HBA 4, HBD 3, PSA 108.13, QED 0.29
Compound (SMILES): C/C=C1\C(=O)CC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@]12C
InChIKey: WDXRGPWQVHZTQJ-XCTJHIRPSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Identification of Novel General Anesthetics. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 312.45, ALogP 4.64, HBA 2, HBD 0, PSA 34.14, QED 0.61
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1cccn1Cc1ccccc1
InChIKey: LKRMJZDWDPMTPZ-LCYFTJDESA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against NS5B HCV polymerase using [alpha-32P]UTP as radioligand (30 degree C for 2 h, at pH 7.5 with Tris-HCl buffer)
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 271.27, ALogP 2.09, HBA 4, HBD 2, PSA 79.53, QED 0.5
Compound (SMILES): CN[C@@H](CCOc1ccc([N+](=O)[O-])cc1)c1ccc(OC(=O)N(C)C)cc1
InChIKey: BGGBDKDNDXWHQP-SFHVURJKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of rat synaptosome SERT
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 373.41, ALogP 3.38, HBA 6, HBD 1, PSA 93.94, QED 0.56
Compound (SMILES): COc1cccc2cc(C(=O)NCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)oc12
InChIKey: OVCZXWAILUTIOQ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human Dopamine receptor D4 using [3H]spiroperidol as radioligand
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 476.4, ALogP 5.08, HBA 5, HBD 1, PSA 57.95, QED 0.46
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1ccc(Cc2ccccc2)s1
InChIKey: MGLBIDLNQICQHL-XFXZXTDPSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against NS5B HCV polymerase using [alpha-32P]UTP as radioligand (30 degree C for 2 h, at pH 7.5 with Tris-HCl buffer)
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 288.32, ALogP 2.89, HBA 4, HBD 2, PSA 74.6, QED 0.5
Compound (SMILES): CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)NC(C)C)c1ccc(F)cc1
InChIKey: DNJSBDNZKQDHAG-UBFVSLLYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]oxytocin from human V1a vasopressin receptor
Measurement: Ki < 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 479.6, ALogP 3.55, HBA 3, HBD 2, PSA 78.51, QED 0.64
Compound (SMILES): CCc1ccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c23)cc1NC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3cc(C(=O)Nc4ccc(S(=O)(=O)[O-])c5cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c45)ccc3CC)c2)c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: BHKMPGKJLBHTKQ-UHFFFAOYSA-H
Target: P2Y purinoceptor 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96G91
Assay: Inhibitory concentration against P2Y purinoceptor 11 expressed in 1321N1 astrocytoma cells; n=3
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 1325.36
Compound (SMILES): O=C(Nc1cccc(C(=O)Nc2cc(C(=O)Nc3ccc(S(=O)(=O)[O-])c4cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c34)ccc2F)c1)Nc1cccc(C(=O)Nc2cc(C(=O)Nc3ccc(S(=O)(=O)[O-])c4cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c34)ccc2F)c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: PFKJKZYADCSCBI-UHFFFAOYSA-H
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Inhibitory concentration against human P2X purinoceptor 1 expressed in Xenopus laevis oocytes
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 1305.23
Compound (SMILES): CCOC(=O)C(=O)/C=C(\O)c1cn(Cc2ccccc2)c2ccccc12
InChIKey: UBSMFAHVTVZEQN-UNOMPAQXSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: In vitro concentration required to inhibit the HIV-1 integrase strand transfer
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 349.39, ALogP 3.72, HBA 5, HBD 1, PSA 68.53, QED 0.32
Compound (SMILES): CCOC(=O)C(=O)/C=C(\O)c1cn(Cc2ccc(F)cc2)c2ccccc12
InChIKey: NSZNDTPGDINQHY-ODLFYWEKSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: In vitro concentration required to inhibit the HIV-1 integrase strand transfer
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 367.38, ALogP 3.86, HBA 5, HBD 1, PSA 68.53, QED 0.31
Compound (SMILES): CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)NC(C)C)c1ccc(N(C)C)cc1
InChIKey: LGSQMQXVZATRBF-ZONZVBGPSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]oxytocin from human V1a vasopressin receptor
Measurement: Ki < 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 504.68, ALogP 3.48, HBA 4, HBD 2, PSA 81.75, QED 0.58
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1nc(N2CCCCS2(=O)=O)c2cccnc2c1O
InChIKey: DIDKWCOCQJWMDJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 430.46, ALogP 2.33, HBA 6, HBD 2, PSA 112.49, QED 0.66
Compound (SMILES): CCOC(=O)C(=O)/C=C(\O)c1cn(Cc2ccccc2)c2ccc(Cl)cc12
InChIKey: XHFLPYUNNGWXOF-ODLFYWEKSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: In vitro concentration required to inhibit the HIV-1 integrase 3' strand transfer
Measurement: IC50 = 10190 nM (pChEMBL 4.989999771118164)
Descriptors: MW 383.83, ALogP 4.37, HBA 5, HBD 1, PSA 68.53, QED 0.3
Compound (SMILES): C[C@H](NC(=O)C(=O)NCc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIKey: RUIXWTIUGYOXFG-NHYWBVRUSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant CPP32 (unknown origin) pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 527.43, ALogP 0.97, HBA 6, HBD 4, PSA 150.9, QED 0.19
Compound (SMILES): C[C@H](NC(=O)C(=O)Nc1ccccc1F)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIKey: IYQGSYZQNLKUSS-XPTSAGLGSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant CPP32 (unknown origin) pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 531.39, ALogP 1.43, HBA 6, HBD 4, PSA 150.9, QED 0.21
Compound (SMILES): C[C@H](NC(=O)C(=O)Nc1ccccc1Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIKey: NBIXDQLGGRJRIE-BTYIYWSLSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant CPP32 (unknown origin) pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 603.53, ALogP 2.88, HBA 6, HBD 4, PSA 150.9, QED 0.14
Compound (SMILES): C[C@H](NC(=O)C(=O)Nc1ccccc1C(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)COP(=O)(c1ccccc1)c1ccccc1
InChIKey: MVYQTZKRBIBPEP-LVXARBLLSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant CPP32 (unknown origin) pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 621.63, ALogP 2.9, HBA 7, HBD 4, PSA 167.97, QED 0.18
Compound (SMILES): C[C@H](NC(=O)C(=O)Nc1ccccc1C(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)COC(=O)c1c(Cl)cccc1Cl
InChIKey: NKXHLTPOYVGFQY-LIRRHRJNSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant CPP32 (unknown origin) pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 594.45, ALogP 3.12, HBA 7, HBD 4, PSA 167.97, QED 0.24
Compound (SMILES): C[C@H](NC(=O)C(=O)Nc1cc(C(C)(C)C)ccc1C(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIKey: YERUFWIDABDQJG-XOBRGWDASA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant CPP32 (unknown origin) pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 625.62, ALogP 3.89, HBA 6, HBD 4, PSA 150.9, QED 0.18
Compound (SMILES): C[C@H](NC(=O)C(=O)Nc1cc(C(C)(C)C)ccc1C(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)COP(=O)(c1ccccc1)c1ccccc1
InChIKey: USLSSPUBZCKDRS-IADCTJSHSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant CPP32 (unknown origin) pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 677.74, ALogP 4.2, HBA 7, HBD 4, PSA 167.97, QED 0.16
Compound (SMILES): C[C@H](NC(=O)C(=O)Nc1cc(C(C)(C)C)ccc1C(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)COC(=O)c1c(Cl)cccc1Cl
InChIKey: GZIHKLOFULVEIA-AOMKIAJQSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant CPP32 (unknown origin) pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 650.56, ALogP 4.42, HBA 7, HBD 4, PSA 167.97, QED 0.22
Compound (SMILES): C[C@H](NC(=O)C(=O)Nc1ccccc1Cl)C(=O)N[C@@H](CC(=O)O)C(=O)COP(=O)(c1ccccc1)c1ccccc1
InChIKey: WWBXAIBXPFRZEI-MBSDFSHPSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant CPP32 (unknown origin) pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 599.96, ALogP 2.26, HBA 7, HBD 4, PSA 167.97, QED 0.18
Compound (SMILES): C[C@H](NC(=O)C(=O)Nc1ccccc1Cl)C(=O)N[C@@H](CC(=O)O)C(=O)COC(=O)c1c(Cl)cccc1Cl
InChIKey: FAUAEUUDLKHDDN-ZBEGNZNMSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant CPP32 (unknown origin) pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 572.79, ALogP 2.48, HBA 7, HBD 4, PSA 167.97, QED 0.25
Compound (SMILES): C[C@H](NC(=O)C(=O)Nc1ccccc1-c1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)COP(=O)(c1ccccc1)c1ccccc1
InChIKey: OYAQGPKREWSCAC-IADCTJSHSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant CPP32 (unknown origin) pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 641.62, ALogP 3.27, HBA 7, HBD 4, PSA 167.97, QED 0.13
Compound (SMILES): C[C@H](NC(=O)C(=O)Nc1ccccc1-c1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)COC(=O)c1c(Cl)cccc1Cl
InChIKey: GKHVWLIRHANJNR-AOMKIAJQSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant CPP32 (unknown origin) pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 614.44, ALogP 3.49, HBA 7, HBD 4, PSA 167.97, QED 0.19
Compound (SMILES): CN(C)C(=O)Oc1ccc2c(c1)C=CCN(C)[C@@H]2CCOc1ccc([N+](=O)[O-])cc1
InChIKey: XUOUWGWIRPBWCW-OAQYLSRUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibitory concentration against serotonin transporter
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 411.46, ALogP 4.12, HBA 6, HBD 0, PSA 85.15, QED 0.52
Compound (SMILES): Oc1cc(O)cc(-c2ccc3cc(O)ccc3c2)c1
InChIKey: CKQUMNKKOYTAST-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Proapoptotic activity against MDR human HL60R cell line
Measurement: AC50 = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 252.27, ALogP 3.62, HBA 3, HBD 3, PSA 60.69, QED 0.62
Compound (SMILES): COc1cc(OC)cc(-c2ccc3cc(O)ccc3c2)c1
InChIKey: HYWKEQNSMAOKKU-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Proapoptotic activity against MDR human HL60R cell line
Measurement: AC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 280.32, ALogP 4.23, HBA 3, HBD 1, PSA 38.69, QED 0.78
Compound (SMILES): COc1cc(OC)cc(-c2ccc3cc(OC)ccc3c2)c1
InChIKey: FMOKYAYPFVBPIG-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Proapoptotic activity against MDR human HL60R cell line
Measurement: AC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 294.35, ALogP 4.53, HBA 3, HBD 0, PSA 27.69, QED 0.71
Compound (SMILES): Cn1c(-n2nccn2)nc2c(N)ncnc21
InChIKey: ZTJZVOMEMRNYKF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human Adenosine A1 receptor expressed in CHO cells using 1 nM [3H]DPCPX
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 216.21, ALogP -0.47, HBA 8, HBD 1, PSA 100.33, QED 0.59
Compound (SMILES): C[N+]1(C)CCOC(O)(c2ccc(-c3ccc(C4(O)C[N+](C)(C)CCO4)cc3)cc2)C1.[Br-].[Br-]
InChIKey: OPYKHUMNFAMIBL-UHFFFAOYSA-L
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 414.55, ALogP 1.86, HBA 4, HBD 2, PSA 58.92, QED 0.75
Compound (SMILES): Cc1nc(N)c2nc(-n3nccn3)n(C)c2n1
InChIKey: JENOQIGJNSNDRT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human Adenosine A1 receptor expressed in CHO cells using 1 nM [3H]DPCPX
Measurement: Ki = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 230.24, ALogP -0.17, HBA 8, HBD 1, PSA 100.33, QED 0.62
Compound (SMILES): CCCCc1nc(N)c2nc(-n3nccn3)n(C)c2n1
InChIKey: CYYQMAWUIRPCNW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of human recombinant adenosine A3 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 272.32, ALogP 0.87, HBA 8, HBD 1, PSA 100.33, QED 0.76
Compound (SMILES): CCCCCc1nc(N)c2nc(-n3nccn3)n(C)c2n1
InChIKey: PYUBHJHQYILWFE-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity towards human Adenosine A2b receptor expressed in HEK293 cells using 5 nM [3H]DPCPX
Measurement: Ki = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 286.34, ALogP 1.26, HBA 8, HBD 1, PSA 100.33, QED 0.71
Compound (SMILES): Cn1c(-n2nccn2)nc2c(N)nc(CCc3ccccc3)nc21
InChIKey: ABAHFXBQXJPKNX-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity towards human Adenosine A2b receptor expressed in HEK293 cells using 5 nM [3H]DPCPX
Measurement: Ki = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 320.36, ALogP 1.31, HBA 8, HBD 1, PSA 100.33, QED 0.61
Compound (SMILES): CC(C)c1nc(N)c2nc(-n3nccn3)n(C)c2n1
InChIKey: QUIVSYGCFQQDKE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human Adenosine A1 receptor expressed in CHO cells using 1 nM [3H]DPCPX
Measurement: Ki = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 258.29, ALogP 0.65, HBA 8, HBD 1, PSA 100.33, QED 0.72
Compound (SMILES): CCCc1nc(N)c2nc(-n3nccn3)n(C)c2n1
InChIKey: RAVBBDYGFXMBKB-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity towards human Adenosine A2b receptor expressed in HEK293 cells using 5 nM [3H]DPCPX
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 258.29, ALogP 0.48, HBA 8, HBD 1, PSA 100.33, QED 0.73
Compound (SMILES): Cn1c(-n2nccn2)nc2c(N)nccc21
InChIKey: ZKJVBCHQRNYBLS-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity towards human Adenosine A2b receptor expressed in HEK293 cells using 5 nM [3H]DPCPX
Measurement: Ki = 518 nM (pChEMBL 6.289999961853027)
Descriptors: MW 215.22, ALogP 0.13, HBA 7, HBD 1, PSA 87.44, QED 0.62
Compound (SMILES): Cc1cc2c(nc(-n3nccn3)n2C)c(N)n1
InChIKey: HQJPRTMRYHJULG-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity towards human Adenosine A2b receptor expressed in HEK293 cells using 5 nM [3H]DPCPX
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 229.25, ALogP 0.44, HBA 7, HBD 1, PSA 87.44, QED 0.65
Compound (SMILES): Cc1ccc(OC[C@H](O)[C@H](C)NC(C)C)c2c1CCC2
InChIKey: VFIDUCMKNJIJTO-BBRMVZONSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 277.41, ALogP 2.61, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): O=C(NC(=O)c1ccc(F)cc1Cl)Nc1ccc(C(=O)O)c(O)c1
InChIKey: GNCYCUKUNFCTIX-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Logarithmic inhibitory concentration against human liver glycogen phosphorylase enzyme by the addition of glucose-1-phosphate and incubated for 40 min at 25 degree C, pH 7.2
Measurement: IC50 = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 352.7, ALogP 2.84, HBA 4, HBD 4, PSA 115.73, QED 0.68
Compound (SMILES): O=C(NC(=O)c1ccc(Cl)cc1Cl)Nc1cc(O)c(C(=O)O)cc1Cl
InChIKey: WLYWWNICECOLPW-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Logarithmic inhibitory concentration against human liver glycogen phosphorylase enzyme by the addition of glucose-1-phosphate and incubated for 40 min at 25 degree C, pH 7.2
Measurement: IC50 = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 403.61, ALogP 4.01, HBA 4, HBD 4, PSA 115.73, QED 0.62