lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(-c2nc(CN(C)C)nn2-c2cccc(O)c2)c(C)c1
InChIKey: QSSZOJFXUSHIGB-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of [3H]U69593 from rat kappa opioid receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: IC50 = 351 nM (pChEMBL 6.460000038146973)
Descriptors: MW 322.41, ALogP 3.32, HBA 5, HBD 1, PSA 54.18, QED 0.8
Compound (SMILES): COc1cccc(-c2nc(CN(C)C)nn2-c2cccc(C(C)(C)C)c2)c1
InChIKey: USNOUSVUVBDNPT-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mouse mu opioid receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.49, ALogP 4.3, HBA 5, HBD 0, PSA 43.18, QED 0.68
Compound (SMILES): CN(C)Cc1nc(-c2cccc(O)c2)n(-c2cccc(C(C)(C)C)c2)n1
InChIKey: GDUCKRLNGMKIKI-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of [3H]U69593 from rat kappa opioid receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: IC50 = 46.3 nM (pChEMBL 7.329999923706055)
Descriptors: MW 350.47, ALogP 4, HBA 5, HBD 1, PSA 54.18, QED 0.77
Compound (SMILES): COc1cccc(-c2nc(CN(C)C)nn2-c2ccc(C(C)(C)C)cc2)c1
InChIKey: ADMLFMJKRVLJPW-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mouse mu opioid receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.49, ALogP 4.3, HBA 5, HBD 0, PSA 43.18, QED 0.68
Compound (SMILES): Cc1ccc2oc(=O)c3cnn(CC(=O)Nc4ccccc4N4CCN(C)CC4)c3c2c1
InChIKey: MFMOPHUIDZZWJE-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 431.5, ALogP 2.84, HBA 7, HBD 1, PSA 83.61, QED 0.5
Compound (SMILES): CN(C)Cc1nc(-c2cccc(O)c2)n(-c2ccc(C(C)(C)C)cc2)n1
InChIKey: AFYXROWBOMSTBN-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of [3H]U69593 from rat kappa opioid receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 350.47, ALogP 4, HBA 5, HBD 1, PSA 54.18, QED 0.77
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(Cl)cc1)N2C
InChIKey: ZEOHVQFWFVMPGM-JYVUQVBGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]methyl 3-(4-iodophenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylate from human recombinant SERT expressed in african green monkey COS1 cells by liquid scintillation counting
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 293.79, ALogP 3.08, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(I)cc1)N2C
InChIKey: SIIICDNNMDMWCI-JYVUQVBGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]methyl 3-(4-iodophenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylate from human recombinant SERT expressed in african green monkey COS1 cells by liquid scintillation counting
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 385.25, ALogP 3.03, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(-c3ccsc3)cc1)N2C
InChIKey: XDCKKLJZZNMBOS-CHPDAQJUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]methyl 3-(4-iodophenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylate from human recombinant DAT expressed in african green monkey COS1 cells by liquid scintillation counting
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 341.48, ALogP 4.15, HBA 4, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): CN1C2CCC1[C@@H](C(=O)N[C@H]1CC[C@H](NC(=O)[C@H]3C4CCC(C[C@@H]3c3ccc(Cl)cc3)N4C)CC1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: RZXLCNVGLULZII-FLNOXTKTSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]methyl 3-(4-iodophenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylate from human recombinant SERT expressed in african green monkey COS1 cells by liquid scintillation counting
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 637.7, ALogP 6.37, HBA 4, HBD 2, PSA 64.68, QED 0.39
Compound (SMILES): CN1C2CCC1[C@@H](C(=O)NCCC1CCN(C(=O)[C@H]3C4CCC(C[C@@H]3c3ccc(Cl)cc3)N4C)CC1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: MXPYLJDZHAVWJM-DKOHEDPJSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]methyl 3-(4-iodophenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylate from human recombinant NET expressed in african green monkey COS1 cells by liquid scintillation counting
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 651.72, ALogP 6.57, HBA 4, HBD 1, PSA 55.89, QED 0.37
Compound (SMILES): CN1C2CCC1[C@@H](C(=O)Nc1ccc(NC(=O)[C@H]3C4CCC(C[C@@H]3c3ccc(Cl)cc3)N4C)cc1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: GSKKFMDTLUPADS-PHBSMUBBSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]methyl 3-(4-iodophenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylate from human recombinant SERT expressed in african green monkey COS1 cells by liquid scintillation counting
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 631.65, ALogP 7.4, HBA 4, HBD 2, PSA 64.68, QED 0.3
Compound (SMILES): CN1C2CCC1[C@@H](C(=O)Nc1ccc(CNC(=O)[C@H]3C4CCC(C[C@@H]3c3ccc(Cl)cc3)N4C)cc1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: SIPPOOBBYQOQKQ-UYLXQDHASA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]methyl 3-(4-iodophenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylate from human recombinant NET expressed in african green monkey COS1 cells by liquid scintillation counting
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 645.68, ALogP 7.08, HBA 4, HBD 2, PSA 64.68, QED 0.29
Compound (SMILES): CN1C2CCC1[C@@H](C(=O)Nc1ccc(CCNC(=O)[C@H]3C4CCC(C[C@@H]3c3ccc(Cl)cc3)N4C)cc1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: JAUMZHMWXNWFKB-PYNNCUBPSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]methyl 3-(4-iodophenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylate from human recombinant NET expressed in african green monkey COS1 cells by liquid scintillation counting
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 659.7, ALogP 7.12, HBA 4, HBD 2, PSA 64.68, QED 0.27
Compound (SMILES): CN1C2CCC1[C@@H](C(=O)NCc1ccc(CCNC(=O)[C@H]3C4CCC(C[C@@H]3c3ccc(Cl)cc3)N4C)cc1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: VXFJRJWYWCHNJF-SESHTJHWSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]methyl 3-(4-iodophenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylate from human recombinant SERT expressed in african green monkey COS1 cells by liquid scintillation counting
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 673.73, ALogP 6.8, HBA 4, HBD 2, PSA 64.68, QED 0.26
Compound (SMILES): CN1C2CCC1[C@@H](C(=O)NCCCCCCNC(=O)[C@H]1C3CCC(C[C@@H]1c1ccc(-c4ccsc4)cc1)N3C)[C@@H](c1ccc(-c3ccsc3)cc1)C2
InChIKey: MVCBKJMODFGYDE-LOKCHCMISA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]methyl 3-(4-iodophenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylate from human recombinant SERT expressed in african green monkey COS1 cells by liquid scintillation counting
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 735.08, ALogP 8.77, HBA 6, HBD 2, PSA 64.68, QED 0.13
Compound (SMILES): CN1C2CCC1[C@@H](C(=O)NCCCCCCCCNC(=O)[C@H]1C3CCC(C[C@@H]1c1ccc(-c4ccsc4)cc1)N3C)[C@@H](c1ccc(-c3ccsc3)cc1)C2
InChIKey: OWRBWLIVQNSHAQ-DDZGMJBXSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]methyl 3-(4-iodophenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylate from human recombinant DAT expressed in african green monkey COS1 cells by liquid scintillation counting
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 763.13, ALogP 9.55, HBA 6, HBD 2, PSA 64.68, QED 0.12
Compound (SMILES): CN1C2CCC1[C@@H](C(=O)NCCCCCCCCCCNC(=O)[C@H]1C3CCC(C[C@@H]1c1ccc(-c4ccsc4)cc1)N3C)[C@@H](c1ccc(-c3ccsc3)cc1)C2
InChIKey: VZAQFIJMTJXBKF-VGYQQOEOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]methyl 3-(4-iodophenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylate from human recombinant DAT expressed in african green monkey COS1 cells by liquid scintillation counting
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 791.18, ALogP 10.33, HBA 6, HBD 2, PSA 64.68, QED 0.1
Compound (SMILES): CN1C2CCC1[C@@H](C(=O)N[C@H]1CC[C@H](NC(=O)[C@H]3C4CCC(C[C@@H]3c3ccc(-c5ccsc5)cc3)N4C)CC1)[C@@H](c1ccc(-c3ccsc3)cc1)C2
InChIKey: UWXLPDJHYFZQEG-ZEUZZLKZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]methyl 3-(4-iodophenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylate from human recombinant DAT expressed in african green monkey COS1 cells by liquid scintillation counting
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 733.06, ALogP 8.52, HBA 6, HBD 2, PSA 64.68, QED 0.19
Compound (SMILES): CN1C2CCC1[C@@H](C(=O)Nc1ccc(NC(=O)[C@H]3C4CCC(C[C@@H]3c3ccc(-c5ccsc5)cc3)N4C)cc1)[C@@H](c1ccc(-c3ccsc3)cc1)C2
InChIKey: OWLDNNYJJFSQJU-LOKCHCMISA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]methyl 3-(4-iodophenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylate from human recombinant SERT expressed in african green monkey COS1 cells by liquid scintillation counting
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 727.01, ALogP 9.55, HBA 6, HBD 2, PSA 64.68, QED 0.17
Compound (SMILES): CN1C2CCC1[C@@H](C(=O)Nc1ccc(CNC(=O)[C@H]3C4CCC(C[C@@H]3c3ccc(-c5ccsc5)cc3)N4C)cc1)[C@@H](c1ccc(-c3ccsc3)cc1)C2
InChIKey: ZERAVOYPKCPVKA-VQTBRTBSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]methyl 3-(4-iodophenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylate from human recombinant DAT expressed in african green monkey COS1 cells by liquid scintillation counting
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 741.04, ALogP 9.23, HBA 6, HBD 2, PSA 64.68, QED 0.16
Compound (SMILES): CN1C2CCC1[C@@H](C(=O)Nc1ccc(CCNC(=O)[C@H]3C4CCC(C[C@@H]3c3ccc(-c5ccsc5)cc3)N4C)cc1)[C@@H](c1ccc(-c3ccsc3)cc1)C2
InChIKey: GRBWDTDDMWUOBH-DDZGMJBXSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]methyl 3-(4-iodophenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylate from human recombinant DAT expressed in african green monkey COS1 cells by liquid scintillation counting
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 755.07, ALogP 9.27, HBA 6, HBD 2, PSA 64.68, QED 0.15
Compound (SMILES): CN1C2CCC1[C@@H](C(=O)NCc1ccc(CNC(=O)[C@H]3C4CCC(C[C@@H]3c3ccc(-c5ccsc5)cc3)N4C)cc1)[C@@H](c1ccc(-c3ccsc3)cc1)C2
InChIKey: ZFJXYVKPCIOHJP-DDZGMJBXSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]methyl 3-(4-iodophenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylate from human recombinant SERT expressed in african green monkey COS1 cells by liquid scintillation counting
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 755.07, ALogP 8.91, HBA 6, HBD 2, PSA 64.68, QED 0.15
Compound (SMILES): CN1C2CCC1[C@@H](C(=O)NCc1ccc(CCNC(=O)[C@H]3C4CCC(C[C@@H]3c3ccc(-c5ccsc5)cc3)N4C)cc1)[C@@H](c1ccc(-c3ccsc3)cc1)C2
InChIKey: XHEKSGUJENDBTI-SCCDFBDJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]methyl 3-(4-iodophenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylate from human recombinant DAT expressed in african green monkey COS1 cells by liquid scintillation counting
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 769.09, ALogP 8.95, HBA 6, HBD 2, PSA 64.68, QED 0.14
Compound (SMILES): CN1C2CCC1[C@@H](C(=O)NCc1cccc(CNC(=O)[C@H]3C4CCC(C[C@@H]3c3ccc(-c5ccsc5)cc3)N4C)c1)[C@@H](c1ccc(-c3ccsc3)cc1)C2
InChIKey: RLTILGBQVNXKRQ-DDZGMJBXSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]methyl 3-(4-iodophenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylate from human recombinant SERT expressed in african green monkey COS1 cells by liquid scintillation counting
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 755.07, ALogP 8.91, HBA 6, HBD 2, PSA 64.68, QED 0.15
Compound (SMILES): CN1C2CCC1[C@@H](C(=O)OCc1cn(CCOC(=O)[C@H]3C4CCC(C[C@@H]3c3ccc(Cl)cc3)N4C)nn1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: LLOHGZFZQFVZTC-JLZXWRJPSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]methyl 3-(4-iodophenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylate from human recombinant SERT expressed in african green monkey COS1 cells by liquid scintillation counting
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 666.65, ALogP 5.7, HBA 9, HBD 0, PSA 89.79, QED 0.27
Compound (SMILES): Cc1cc(NCC(=O)Nc2ccccc2)c2ccccc2n1
InChIKey: HRXVDSHQRNNGBO-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]dynorphin from human kappa opioid receptor expressed in C6 giloma cells
Measurement: IC50 = 1.03 nM (pChEMBL 8.989999771118164)
Descriptors: MW 291.35, ALogP 3.59, HBA 3, HBD 2, PSA 54.02, QED 0.77
Compound (SMILES): CN1C2CCC1[C@@H](C(=O)OCc1cn(CCCCCCOC(=O)[C@H]3C4CCC(C[C@@H]3c3ccc(Cl)cc3)N4C)nn1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: AFKZQXYPUGXQNH-SESHTJHWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]methyl 3-(4-iodophenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylate from human recombinant DAT expressed in african green monkey COS1 cells by liquid scintillation counting
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 722.76, ALogP 7.26, HBA 9, HBD 0, PSA 89.79, QED 0.13
Compound (SMILES): CN1C2CCC1[C@@H](C(=O)OCc1cn(CCCCCCCOC(=O)[C@H]3C4CCC(C[C@@H]3c3ccc(Cl)cc3)N4C)nn1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: DEQWDXVSVPRQSI-PAASSLRSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]methyl 3-(4-iodophenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylate from human recombinant DAT expressed in african green monkey COS1 cells by liquid scintillation counting
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 736.78, ALogP 7.65, HBA 9, HBD 0, PSA 89.79, QED 0.12
Compound (SMILES): CN1C2CCC1[C@@H](C(=O)OCCCCCn1ccnn1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: ACGWDXHPVXMSNJ-KOQKOIQBSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]methyl 3-(4-iodophenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylate from human recombinant SERT expressed in african green monkey COS1 cells by liquid scintillation counting
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 416.95, ALogP 3.91, HBA 6, HBD 0, PSA 60.25, QED 0.48
Compound (SMILES): O=C1O[C@]2(CC[C@H](C(=O)Nc3ccn(-c4ccccc4F)n3)CC2)c2cnccc21
InChIKey: RMYZIRFUCOMQRH-CAJLXGCNSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant Y5 receptor
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 406.42, ALogP 3.6, HBA 6, HBD 1, PSA 86.11, QED 0.67
Compound (SMILES): C/C=C1\[C@H]2C=C(C)C[C@]1(/N=C/c1ccc(OC)cc1)c1ccc(=O)[nH]c1C2
InChIKey: NQSMOKKBRJAZEE-SWQFTIPASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellman's method
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 360.46, ALogP 4.17, HBA 3, HBD 1, PSA 54.45, QED 0.66
Compound (SMILES): C/C=C1\[C@H]2C=C(C)C[C@]1(/N=C/c1ccc(O)c(OCC)c1)c1ccc(=O)[nH]c1C2
InChIKey: FBKUHDVEHQJBHC-GHYQWDPLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellman's method
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 390.48, ALogP 4.26, HBA 4, HBD 2, PSA 74.68, QED 0.6
Compound (SMILES): COc1cc([C@H]2Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)cc5)oc4c3O[C@@H]2CO)ccc1O
InChIKey: POVCYOFRCMBMKD-XMSQKQJNSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Noncompetitive inhibition of recombinant influenza A virus rvH1N1 A/Bervig_Mission/1/18 neuraminidase
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 480.43, ALogP 3.16, HBA 10, HBD 5, PSA 159.05, QED 0.29
Compound (SMILES): C[C@@H]1OC(Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)cc4)oc3c2O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: CIAXXTSXVCLEJK-GPRRHACJSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Noncompetitive inhibition of recombinant influenza A virus rvH1N1 A/Bervig_Mission/1/18 neuraminidase
Measurement: IC50 = 32200 nM (pChEMBL 4.489999771118164)
Descriptors: MW 448.38, ALogP 0.49, HBA 11, HBD 7, PSA 190.28, QED 0.28
Compound (SMILES): C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)cc4)oc3c2O)[C@H](O)[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]1O
InChIKey: WXBBQBYCUTXTJQ-FUIZFARNSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Noncompetitive inhibition of recombinant influenza A virus rvH1N1 A/Bervig_Mission/1/18 neuraminidase
Measurement: IC50 = 56500 nM (pChEMBL 4.25)
Descriptors: MW 610.52, ALogP -1.69, HBA 16, HBD 10, PSA 269.43, QED 0.14
Compound (SMILES): O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12
InChIKey: VMOKZQAQPBUNRW-PXJYGDGDSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Noncompetitive inhibition of recombinant influenza A virus rvH1N1 A/Bervig_Mission/1/18 neuraminidase
Measurement: IC50 = 44200 nM (pChEMBL 4.360000133514404)
Descriptors: MW 626.52, ALogP -3.07, HBA 17, HBD 11, PSA 289.66, QED 0.12
Compound (SMILES): C/C=C1\[C@H]2C=C(C)C[C@]1(/N=C/c1cc(OC)cc(OC)c1)c1ccc(=O)[nH]c1C2
InChIKey: LONUDFBKFFIIBJ-GACPZTKFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellman's method
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 390.48, ALogP 4.18, HBA 4, HBD 1, PSA 63.68, QED 0.63
Compound (SMILES): COc1ccc(-c2c3cc4c(cc3cc(=O)n2NC(=O)Nc2ccc(SC)cc2)OCO4)cc1
InChIKey: KDCNFQOPLAMXSF-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 475.53, ALogP 4.9, HBA 7, HBD 2, PSA 90.82, QED 0.4
Compound (SMILES): CC(C)=CCOc1cc2oc(=O)ccc2cc1O
InChIKey: AWEFUQDNSBBNCR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 246.26, ALogP 2.84, HBA 4, HBD 1, PSA 59.67, QED 0.67
Compound (SMILES): C/C=C1\[C@H]2C=C(C)C[C@]1(/N=C/c1ccc(OC)cc1OC)c1ccc(=O)[nH]c1C2
InChIKey: QWYGFYWIRGDLOI-TWDZHTALSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellman's method
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 390.48, ALogP 4.18, HBA 4, HBD 1, PSA 63.68, QED 0.63
Compound (SMILES): C/C=C1\[C@H]2C=C(C)C[C@]1(/N=C/c1ccc(C#N)cc1)c1ccc(=O)[nH]c1C2
InChIKey: LPKDSVJIZOGWMR-FWVVDGPASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellman's method
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 355.44, ALogP 4.03, HBA 3, HBD 1, PSA 69.01, QED 0.65
Compound (SMILES): COc1ccc(-c2c3cc(OCc4ccccc4)c(OCc4ccccc4)cc3cc(=O)n2N)cc1
InChIKey: VYDRKZGLXMYJQK-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 478.55, ALogP 5.55, HBA 6, HBD 1, PSA 75.71, QED 0.3
Compound (SMILES): COc1cc(OC)c2ccc(=O)oc2c1OC
InChIKey: MSFXSDYNQKVMTJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 preincubated for 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 7010 nM (pChEMBL 5.150000095367432)
Descriptors: MW 236.22, ALogP 1.82, HBA 5, HBD 0, PSA 57.9, QED 0.76
Compound (SMILES): O=C1O[C@]2(CC[C@H](C(=O)Nc3ccn(-c4ccccc4)n3)CC2)c2cccnc21
InChIKey: APBFRNCTSXYWFB-VVONHTQRSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63634
Assay: Inhibition of rat Y5 receptor
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 388.43, ALogP 3.46, HBA 6, HBD 1, PSA 86.11, QED 0.69
Compound (SMILES): O=C1O[C@]2(CC[C@H](C(=O)Nc3ccn(-c4ccc(F)cc4)n3)CC2)c2cnccc21
InChIKey: SAGXMOCELWITKF-CAJLXGCNSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63634
Assay: Inhibition of rat Y5 receptor
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 406.42, ALogP 3.6, HBA 6, HBD 1, PSA 86.11, QED 0.67
Compound (SMILES): CCCCC[C@H](O)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O
InChIKey: JSFATNQSLKRBCI-VAEKSGALSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of rat neutrophil 5- Lipoxygenase (5-LO)
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 320.47, ALogP 5.19, HBA 2, HBD 2, PSA 57.53, QED 0.26
Compound (SMILES): Cc1cc2cc3c(cc2c(-c2ccc(N)cc2)n1)OCO3
InChIKey: ZHLRBDNNCVOICW-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: Ki = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 278.31, ALogP 3.52, HBA 4, HBD 1, PSA 57.37, QED 0.69
Compound (SMILES): C/C=C1\[C@H]2C=C(C)C[C@]1(/N=C/C=C/c1ccccc1)c1ccc(=O)[nH]c1C2
InChIKey: IPRCLNDYSXEAEP-BPMVUICESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellman's method
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 356.47, ALogP 4.82, HBA 2, HBD 1, PSA 45.22, QED 0.62
Compound (SMILES): CC(=O)Oc1cc2cc3c(cc2c(-c2ccc(N)cc2)n1)OCO3
InChIKey: TVXBMBSELOOKKI-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: Ki = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 322.32, ALogP 3.14, HBA 6, HBD 1, PSA 83.67, QED 0.58
Compound (SMILES): COc1ccc(-c2c3cc4c(cc3cc(=O)n2NC(=O)OC(C)(C)C)OCO4)cc1
InChIKey: GLQYBHSWTNIFJZ-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 410.43, ALogP 3.88, HBA 7, HBD 1, PSA 88.02, QED 0.7
Compound (SMILES): O=[N+]([O-])/C=C/c1ccc2c(c1)OCO2
InChIKey: KFLWBZPSJQPRDD-ONEGZZNKSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: Cytometric Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF (Tsc2-/-, p53-/-) Cells. (Class of assay: confirmatory) 
Measurement: Potency = 2930.9 nM (pChEMBL 5.53000020980835)
Descriptors: MW 193.16, ALogP 1.66, HBA 4, HBD 0, PSA 61.6, QED 0.53
Compound (SMILES): O=C1O[C@]2(CC[C@H](C(=O)Nc3cnn(-c4ccccc4)c3)CC2)c2cccnc21
InChIKey: CHVWLHQBPZRRKI-VVONHTQRSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63634
Assay: Inhibition of rat Y5 receptor
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 388.43, ALogP 3.46, HBA 6, HBD 1, PSA 86.11, QED 0.69
Compound (SMILES): C/C=C1\[C@H]2C=C(C)C[C@]1(/N=C/C(=C/c1ccccc1)CCCCC)c1ccc(=O)[nH]c1C2
InChIKey: FAVYHMTUHOXNAF-SMNGAJCCSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellman's method
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 426.6, ALogP 6.77, HBA 2, HBD 1, PSA 45.22, QED 0.3
Compound (SMILES): C/C=C1\[C@H]2C=C(C)C[C@]1(/N=C/C(C)=C/c1ccccc1)c1ccc(=O)[nH]c1C2
InChIKey: UPNJKBJOFORQKA-ZAKCZKPSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellman's method
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 370.5, ALogP 5.21, HBA 2, HBD 1, PSA 45.22, QED 0.58
Compound (SMILES): O=c1c(O)c(-c2ccc(O)cc2)oc2c(O)c(O)cc(O)c12
InChIKey: ZDOTZEDNGNPOEW-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Noncompetitive inhibition of recombinant influenza A virus rvH1N1 A/Bervig_Mission/1/18 neuraminidase
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 302.24, ALogP 1.99, HBA 7, HBD 5, PSA 131.36, QED 0.34
Compound (SMILES): C/C=C1\[C@H]2C=C(C)C[C@]1(/N=C/C=C/c1ccc(N(C)C)cc1)c1ccc(=O)[nH]c1C2
InChIKey: KBIJRURQBDTZPS-CXSAASKISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellman's method
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 399.54, ALogP 4.89, HBA 3, HBD 1, PSA 48.46, QED 0.59
Compound (SMILES): C/C=C1\[C@H]2C=C(C)C[C@]1(/N=C/c1ccccc1OS(=O)(=O)[O-])c1ccc(=O)[nH]c1C2.[Na+]
InChIKey: KPNYSVLUPYKLLI-LYLGUZLPSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellman's method
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 426.49, ALogP 3.34, HBA 5, HBD 2, PSA 108.82, QED 0.44
Compound (SMILES): COc1ccc(-c2c3cc4c(cc3cc(=O)n2N)OCO4)cc1
InChIKey: BNKGRGSYPOHWKB-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: Ki = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 310.31, ALogP 2.12, HBA 6, HBD 1, PSA 75.71, QED 0.73
Compound (SMILES): O=C1O[C@]2(CC[C@H](C(=O)Nc3ccn(-c4ccccc4)n3)CC2)c2cnccc21
InChIKey: RVLHZDSBPUFJHK-VVONHTQRSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63634
Assay: Inhibition of rat Y5 receptor
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 388.43, ALogP 3.46, HBA 6, HBD 1, PSA 86.11, QED 0.69
Compound (SMILES): C=CCOc1ccc(/C=N/[C@@]23CC(C)=C[C@@H](Cc4[nH]c(=O)ccc42)/C3=C\C)cc1
InChIKey: LKYZDGCATYBVIF-WIHQUOJNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellman's method
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 386.5, ALogP 4.72, HBA 3, HBD 1, PSA 54.45, QED 0.6
Compound (SMILES): CCOC(=O)Nn1c(-c2ccc(OC)cc2)c2cc3c(cc2cc1=O)OCO3
InChIKey: GODLQWDKGMKRPW-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: Ki = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 382.37, ALogP 3.11, HBA 7, HBD 1, PSA 88.02, QED 0.75
Compound (SMILES): COc1ccc(-c2c3cc4c(cc3cc(=O)n2NC(=O)Nc2ccc(C(C)=O)cc2)OCO4)cc1
InChIKey: BMSSNHJLONKLJW-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 471.47, ALogP 4.38, HBA 7, HBD 2, PSA 107.89, QED 0.42
Compound (SMILES): C/C=C1\[C@H]2C=C(C)C[C@]1(/N=C/c1ccc(O)c(OC)c1)c1ccc(=O)[nH]c1C2
InChIKey: IYHMNZGACVVNKT-UVBCFPOWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellman's method
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 376.46, ALogP 3.87, HBA 4, HBD 2, PSA 74.68, QED 0.63
Compound (SMILES): C/C=C1\[C@H]2C=C(C)C[C@]1(/N=C/c1ccc(N(C)C)cc1)c1ccc(=O)[nH]c1C2
InChIKey: CMHPUUGPQOSPGZ-GLZCYVEJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellman's method
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 373.5, ALogP 4.22, HBA 3, HBD 1, PSA 48.46, QED 0.65
Compound (SMILES): COc1ccc(/C=C/[N+](=O)[O-])cc1OC
InChIKey: SYJMYDMKPSZMSB-AATRIKPKSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of His6-tagged p97 (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as reduction in ATPase activity measured after 60 mins by biomol green reagent based assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 209.2, ALogP 1.95, HBA 4, HBD 0, PSA 61.6, QED 0.56
Compound (SMILES): CCS(=O)(=O)c1ccc(Oc2cc3nc(-c4ccccn4)[nH]c3cc2CN(C)C(C)=O)cc1
InChIKey: IHHUJYRBHNKJIO-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human liver glucokinase expressed in CHO cells at 10 mM glucose concentration by glucose-6-phosphate coupled continuous spectrophotometric assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 464.55, ALogP 4.19, HBA 6, HBD 1, PSA 105.25, QED 0.44
Compound (SMILES): CCS(=O)(=O)c1ccc(Oc2cc3nc(-c4ccccn4)[nH]c3cc2CN2C(=O)CCC2=O)cc1
InChIKey: KFQGCVGSHWAFGW-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human liver glucokinase expressed in CHO cells at 10 mM glucose concentration by glucose-6-phosphate coupled continuous spectrophotometric assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 490.54, ALogP 3.86, HBA 7, HBD 1, PSA 122.32, QED 0.39
Compound (SMILES): CCS(=O)(=O)c1ccc(Oc2cc3nc(-c4ccccn4)[nH]c3cc2Cc2nnnn2C)cc1
InChIKey: QMPWZGRVHHAAIP-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human liver glucokinase expressed in CHO cells at 10 mM glucose concentration by glucose-6-phosphate coupled continuous spectrophotometric assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 475.53, ALogP 3.33, HBA 9, HBD 1, PSA 128.54, QED 0.38
Compound (SMILES): CN(C)CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIKey: BVJSXSQRIUSRCO-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase HST2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P53686
Assay: Inhibition of yeast Hst2 by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 454.64, ALogP 4.78, HBA 4, HBD 3, PSA 73.47, QED 0.4
Compound (SMILES): CC1=NN(C(=O)c2ccc(C(C)(C)C)cc2)C(=O)C1/N=N/c1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIKey: PWNVOGDWQJPQDN-ZQHSETAFSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Silico Screening Assay: KT1 PH domain small molecule inhibitors were identified using the crystal structure of the AKT1 PH domain bound by PtdIns(1,3,4,5)P4 as descried in Thomas C C, Deak M, Alessi D R, van Aalten D M, High-resolution structure of the pleckstrin homology domain of protein kinase b/AKT bound to phosphatidylinositol (3,4,5)-trisphosphate, Curr Biol 12:1256 (2002), which is hereby incorporated by reference in its entirety, using a pharmacophore query search of the National Cancer Institute database. The high-resolution crystal structure of the isolated PH domain of human AKT1 in complex Ins(1,3,4,5)P4 was utilized to define a pharmacophore pocket for screening using Unity in Sybyl (version 7.2; Tripos Inc., St Louis, Mo.). The pharmacophore pocket included all the residues of the AKT1 crystal structure within 5 Å of the Ins(1,3,4,5)P4 binding site, i.e., Lys14, Arg15, Gly16, Gtu17, Tyr18, Ile19, Lys20, Thr21, Arg23, Pro24, Arg25, Lys39, Pro51, Leu52, Asn53, Asn54, Phe55, Gln79, ile84, Glu85, Arg86 and Phe88, and attributes to various atoms on the ligand and/or protein binding site were assigned. The defined pharmacophore pocket was then used to search virtual chemical databases and candidate compounds were identified. Various docking orientations were analyzed on the basis of FlexX scores, G-score, and X-score.
Measurement: Kd = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 519.59, ALogP 4.09, HBA 9, HBD 1, PSA 146.41, QED 0.38
Compound (SMILES): CC1=NN(C(=O)c2ccc(N)cc2)C(=O)C1/N=N/c1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIKey: ZBPCENUYBCEVJE-OCEACIFDSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Silico Screening Assay: KT1 PH domain small molecule inhibitors were identified using the crystal structure of the AKT1 PH domain bound by PtdIns(1,3,4,5)P4 as descried in Thomas C C, Deak M, Alessi D R, van Aalten D M, High-resolution structure of the pleckstrin homology domain of protein kinase b/AKT bound to phosphatidylinositol (3,4,5)-trisphosphate, Curr Biol 12:1256 (2002), which is hereby incorporated by reference in its entirety, using a pharmacophore query search of the National Cancer Institute database. The high-resolution crystal structure of the isolated PH domain of human AKT1 in complex Ins(1,3,4,5)P4 was utilized to define a pharmacophore pocket for screening using Unity in Sybyl (version 7.2; Tripos Inc., St Louis, Mo.). The pharmacophore pocket included all the residues of the AKT1 crystal structure within 5 Å of the Ins(1,3,4,5)P4 binding site, i.e., Lys14, Arg15, Gly16, Gtu17, Tyr18, Ile19, Lys20, Thr21, Arg23, Pro24, Arg25, Lys39, Pro51, Leu52, Asn53, Asn54, Phe55, Gln79, ile84, Glu85, Arg86 and Phe88, and attributes to various atoms on the ligand and/or protein binding site were assigned. The defined pharmacophore pocket was then used to search virtual chemical databases and candidate compounds were identified. Various docking orientations were analyzed on the basis of FlexX scores, G-score, and X-score.
Measurement: Kd = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 478.49, ALogP 2.37, HBA 10, HBD 2, PSA 172.43, QED 0.31
Compound (SMILES): Cc1ccc2[nH]c3c(c2c1)CCCCC3C(N)=O
InChIKey: BEGPLEUQYHEHLN-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human full length SIRT1 expressed in DE3 cells by fluorimetric assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 242.32, ALogP 2.77, HBA 1, HBD 2, PSA 58.88, QED 0.74
Compound (SMILES): CCc1ccc(OCCCC(O)Oc2ccc3c(c2)oc(=O)c2ccccc23)cc1
InChIKey: ZRVNMEZPZXJOIW-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human full length SIRT1 expressed in DE3 cells by fluorimetric assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 404.46, ALogP 5.07, HBA 5, HBD 1, PSA 68.9, QED 0.19
Compound (SMILES): CCS(=O)(=O)c1ccc(Oc2cc3nc(-c4ccccn4)[nH]c3cc2CNC(C)=O)cc1
InChIKey: UNMQYYDCURQBFP-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human liver glucokinase expressed in CHO cells at 10 mM glucose concentration by glucose-6-phosphate coupled continuous spectrophotometric assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 450.52, ALogP 3.85, HBA 6, HBD 2, PSA 114.04, QED 0.44
Compound (SMILES): CCS(=O)(=O)c1ccc(Oc2cc3nc(-c4ccccn4)[nH]c3cc2CCC(=O)N(C)C)cc1
InChIKey: ODKWGBYTXDKXFO-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human liver glucokinase expressed in CHO cells at 10 mM glucose concentration by glucose-6-phosphate coupled continuous spectrophotometric assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 478.57, ALogP 4.23, HBA 6, HBD 1, PSA 105.25, QED 0.41
Compound (SMILES): CCS(=O)(=O)c1ccc(Oc2cc3nc(-c4ccccn4)[nH]c3cc2CN2C(=O)COC2=O)cc1
InChIKey: HRYYRMWFRRSPFD-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human liver glucokinase expressed in CHO cells at 10 mM glucose concentration by glucose-6-phosphate coupled continuous spectrophotometric assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 492.51, ALogP 3.69, HBA 8, HBD 1, PSA 131.55, QED 0.41
Compound (SMILES): Cc1cc(Cl)c(O)c(Cc2c(O)c(Cl)cc(Cl)c2Cl)c1Cl
InChIKey: VNYAKMBEQSGVBU-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase HST2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P53686
Assay: Inhibition of yeast Hst2 by fluorimetric assay
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 386.49, ALogP 6.26, HBA 2, HBD 2, PSA 40.46, QED 0.6
Compound (SMILES): COCC#CC1c2cc(O)c(OC)cc2CCN1C
InChIKey: BURMEHSWUGTTOX-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase HST2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P53686
Assay: Mixed inhibition of yeast Hst2 using NAD+ substrate
Measurement: Ki = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 261.32, ALogP 1.58, HBA 4, HBD 1, PSA 41.93, QED 0.82
Compound (SMILES): CCS(=O)(=O)c1ccc(Oc2cc3nc(-c4ccccn4)[nH]c3cc2CN2C(=O)CN(C)C2=O)cc1
InChIKey: XJPUFMSGFDSNKS-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human liver glucokinase expressed in CHO cells at 10 mM glucose concentration by glucose-6-phosphate coupled continuous spectrophotometric assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 505.56, ALogP 3.6, HBA 7, HBD 1, PSA 125.56, QED 0.38
Compound (SMILES): CC1=NN(C(=O)c2ccc(O)cc2)C(=O)C1/N=N/c1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIKey: LOTBGJBJYRKOGT-OCOZRVBESA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Silico Screening Assay: KT1 PH domain small molecule inhibitors were identified using the crystal structure of the AKT1 PH domain bound by PtdIns(1,3,4,5)P4 as descried in Thomas C C, Deak M, Alessi D R, van Aalten D M, High-resolution structure of the pleckstrin homology domain of protein kinase b/AKT bound to phosphatidylinositol (3,4,5)-trisphosphate, Curr Biol 12:1256 (2002), which is hereby incorporated by reference in its entirety, using a pharmacophore query search of the National Cancer Institute database. The high-resolution crystal structure of the isolated PH domain of human AKT1 in complex Ins(1,3,4,5)P4 was utilized to define a pharmacophore pocket for screening using Unity in Sybyl (version 7.2; Tripos Inc., St Louis, Mo.). The pharmacophore pocket included all the residues of the AKT1 crystal structure within 5 Å of the Ins(1,3,4,5)P4 binding site, i.e., Lys14, Arg15, Gly16, Gtu17, Tyr18, Ile19, Lys20, Thr21, Arg23, Pro24, Arg25, Lys39, Pro51, Leu52, Asn53, Asn54, Phe55, Gln79, ile84, Glu85, Arg86 and Phe88, and attributes to various atoms on the ligand and/or protein binding site were assigned. The defined pharmacophore pocket was then used to search virtual chemical databases and candidate compounds were identified. Various docking orientations were analyzed on the basis of FlexX scores, G-score, and X-score.
Measurement: Kd = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 479.48, ALogP 2.49, HBA 10, HBD 2, PSA 166.64, QED 0.4
Compound (SMILES): CCS(=O)(=O)c1ccc(Oc2cc3nc(-c4ccccn4)[nH]c3cc2CN2CCCC2)cc1
InChIKey: LZHSKPVMSXCTTB-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human liver glucokinase expressed in CHO cells at 10 mM glucose concentration by glucose-6-phosphate coupled continuous spectrophotometric assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 462.58, ALogP 4.81, HBA 6, HBD 1, PSA 88.18, QED 0.42
Compound (SMILES): COc1cc2c(cc1O)CN(C)CC2
InChIKey: FELOSQQXIHRUSH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha4/beta4 nAChR expressed in HEK293 cells
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 193.25, ALogP 1.39, HBA 3, HBD 1, PSA 32.7, QED 0.73
Compound (SMILES): CCS(=O)(=O)c1ccc(Oc2cc3nc(-c4ccccn4)[nH]c3cc2CN2CCCC2=O)cc1
InChIKey: AOPNJTOVUCKWEL-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human liver glucokinase expressed in CHO cells at 10 mM glucose concentration by glucose-6-phosphate coupled continuous spectrophotometric assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 476.56, ALogP 4.33, HBA 6, HBD 1, PSA 105.25, QED 0.43
Compound (SMILES): CCS(=O)(=O)c1ccc(Oc2cc3nc(-c4ccccn4)[nH]c3cc2CN2CCOC2=O)cc1
InChIKey: KZSSMVSIXNWYIC-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human liver glucokinase expressed in CHO cells at 10 mM glucose concentration by glucose-6-phosphate coupled continuous spectrophotometric assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 478.53, ALogP 4.16, HBA 7, HBD 1, PSA 114.48, QED 0.42
Compound (SMILES): CCS(=O)(=O)c1ccc(Oc2cc3nc(-c4ccccn4)[nH]c3cc2Cn2ccnc2)cc1
InChIKey: PGZFLIGICKGSIH-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human liver glucokinase expressed in CHO cells at 10 mM glucose concentration by glucose-6-phosphate coupled continuous spectrophotometric assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 459.53, ALogP 4.46, HBA 7, HBD 1, PSA 102.76, QED 0.39
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2nncs2)cc1
InChIKey: TZYCCDLCJHIAHL-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt phosphorylation in human BxPC3 cells by Western blotting
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 298.35, ALogP 1.3, HBA 6, HBD 2, PSA 101.05, QED 0.89
Compound (SMILES): COCCOCCOCC(=O)Nc1ccc(S(=O)(=O)Nc2nncs2)cc1
InChIKey: FOURIWOYGUHXMN-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Mus musculus
UniProt: P31750
Assay: Displacement of biotinylated phosphatidylinositol-3,4,5-phosphate from mouse AKT1 PH domain by surface plasmon resonance competitive binding assay
Measurement: Ki = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 416.48, ALogP 0.96, HBA 9, HBD 2, PSA 128.74, QED 0.49
Compound (SMILES): O=P(O)(O)Oc1ccc(OP(=O)(O)O)c(OP(=O)(O)O)c1OP(=O)(O)O
InChIKey: UKRGHRHHBNLNDD-UHFFFAOYSA-N
Target: Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15357
Assay: Displacement of 2FAMInsP5 from recombinant human N-terminal His-tagged SHIP2 (419 to 832 residues) expressed in Escherichia coli Rosetta2 (DE3) cells by fluorescence polarization assay
Measurement: IC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 462.03, ALogP -0.43, HBA 8, HBD 8, PSA 267.04, QED 0.23
Compound (SMILES): CCS(=O)(=O)c1ccc(Oc2cc3nc(-c4ccccn4)[nH]c3cc2CN2CCN(C)C2=O)cc1
InChIKey: XBEFXEPSOIGYMK-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human liver glucokinase expressed in CHO cells at 10 mM glucose concentration by glucose-6-phosphate coupled continuous spectrophotometric assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 491.57, ALogP 4.08, HBA 6, HBD 1, PSA 108.49, QED 0.42
Compound (SMILES): CCS(=O)(=O)c1ccc(Oc2cc3nc(-c4ccccn4)[nH]c3cc2CN2CCNC2=O)cc1
InChIKey: RECUUWFFODZMMM-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human liver glucokinase expressed in CHO cells at 10 mM glucose concentration by glucose-6-phosphate coupled continuous spectrophotometric assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 477.55, ALogP 3.74, HBA 6, HBD 2, PSA 117.28, QED 0.42
Compound (SMILES): CC1=NN(C(=O)c2ccc(Cl)cc2)C(=O)C1/N=N/c1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIKey: HRJNALBHZAXUKU-OCEACIFDSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: SPR Competitive Binding Assay: SPR interaction analyses were performed with a Biacore 2000, using Biacore 2000 Control Software v3.2 and BIAevaluation v4.1 analysis software (Biacore) as described in Mol Cancer Ther 7:2621 (2008). For the competitive binding assays and the Ki determination, PtdIns(3,4,5)phosphate-biotin labeled liposomes (Echelon Biosciences) and SA chips were used with increasing concentrations of the compound tested.
Measurement: Kd = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 497.92, ALogP 3.44, HBA 9, HBD 1, PSA 146.41, QED 0.41
Compound (SMILES): CC1=NN(C(=O)c2ccccc2)C(=O)C1/N=N/c1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIKey: VPHQWEXBHGIBGV-OCOZRVBESA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Silico Screening Assay: KT1 PH domain small molecule inhibitors were identified using the crystal structure of the AKT1 PH domain bound by PtdIns(1,3,4,5)P4 as descried in Thomas C C, Deak M, Alessi D R, van Aalten D M, High-resolution structure of the pleckstrin homology domain of protein kinase b/AKT bound to phosphatidylinositol (3,4,5)-trisphosphate, Curr Biol 12:1256 (2002), which is hereby incorporated by reference in its entirety, using a pharmacophore query search of the National Cancer Institute database. The high-resolution crystal structure of the isolated PH domain of human AKT1 in complex Ins(1,3,4,5)P4 was utilized to define a pharmacophore pocket for screening using Unity in Sybyl (version 7.2; Tripos Inc., St Louis, Mo.). The pharmacophore pocket included all the residues of the AKT1 crystal structure within 5 Å of the Ins(1,3,4,5)P4 binding site, i.e., Lys14, Arg15, Gly16, Gtu17, Tyr18, Ile19, Lys20, Thr21, Arg23, Pro24, Arg25, Lys39, Pro51, Leu52, Asn53, Asn54, Phe55, Gln79, ile84, Glu85, Arg86 and Phe88, and attributes to various atoms on the ligand and/or protein binding site were assigned. The defined pharmacophore pocket was then used to search virtual chemical databases and candidate compounds were identified. Various docking orientations were analyzed on the basis of FlexX scores, G-score, and X-score.
Measurement: Kd = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 463.48, ALogP 2.79, HBA 9, HBD 1, PSA 146.41, QED 0.44
Compound (SMILES): CCCCCCCCCC(=O)Nc1ccc(S(=O)(=O)Nc2nncs2)cc1
InChIKey: YWVBYQMBZAUQKJ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt phosphorylation in human BxPC3 cells by Western blotting
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 410.57, ALogP 4.42, HBA 6, HBD 2, PSA 101.05, QED 0.5
Compound (SMILES): CCCCCCCCCCCCc1ccc(S(=O)(=O)Nc2nncs2)cc1
InChIKey: BYWWNRBKPCPJMG-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt phosphorylation in human BxPC3 cells by Western blotting
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 409.62, ALogP 5.8, HBA 5, HBD 1, PSA 71.95, QED 0.4