lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Fc1cc(F)c(Cl)c(O[C@@H](c2ccccc2)[C@H]2CCNC2)c1Cl
InChIKey: IJNSXDVGJQEXPC-ZBEGNZNMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human recombinant SERT expressed in HEK293 cells assessed as inhibition of [3H]5HT reuptake
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 358.21, ALogP 5, HBA 2, HBD 1, PSA 21.26, QED 0.78
Compound (SMILES): Fc1cc(F)c(Cl)c(O[C@H](c2ccccc2)[C@@H]2CCNC2)c1Cl
InChIKey: IJNSXDVGJQEXPC-BDJLRTHQSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human recombinant SERT expressed in HEK293 cells assessed as inhibition of [3H]5HT reuptake
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 358.21, ALogP 5, HBA 2, HBD 1, PSA 21.26, QED 0.78
Compound (SMILES): Fc1cc(Cl)cc(Cl)c1O[C@@H](c1ccccc1)[C@H]1CCNC1
InChIKey: IRFOFLZPBFIIGA-LRDDRELGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human recombinant SERT expressed in HEK293 cells assessed as inhibition of [3H]5HT reuptake
Measurement: IC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 340.23, ALogP 4.86, HBA 2, HBD 1, PSA 21.26, QED 0.86
Compound (SMILES): Fc1ccc(F)c(O[C@@H](c2ccccc2)[C@H]2CCNC2)c1Cl
InChIKey: DPINDTNFGDXWLU-LRDDRELGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human recombinant SERT expressed in HEK293 cells assessed as inhibition of [3H]5HT reuptake
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 323.77, ALogP 4.35, HBA 2, HBD 1, PSA 21.26, QED 0.84
Compound (SMILES): Fc1ccc(F)c(O[C@H](c2ccccc2)[C@@H]2CCNC2)c1Cl
InChIKey: DPINDTNFGDXWLU-MLGOLLRUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human recombinant SERT expressed in HEK293 cells assessed as inhibition of [3H]5HT reuptake
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 323.77, ALogP 4.35, HBA 2, HBD 1, PSA 21.26, QED 0.84
Compound (SMILES): Fc1ccc(F)c(O[C@H](c2ccccc2)[C@H]2CCNC2)c1Cl
InChIKey: DPINDTNFGDXWLU-BLLLJJGKSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human recombinant NET expressed in HEK293 cells assessed as inhibition of [3H]NE reuptake
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 323.77, ALogP 4.35, HBA 2, HBD 1, PSA 21.26, QED 0.84
Compound (SMILES): Fc1ccc(F)c(O[C@@H](c2ccccc2)[C@@H]2CCNC2)c1Cl
InChIKey: DPINDTNFGDXWLU-WBMJQRKESA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human recombinant NET expressed in HEK293 cells assessed as inhibition of [3H]NE reuptake
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 323.77, ALogP 4.35, HBA 2, HBD 1, PSA 21.26, QED 0.84
Compound (SMILES): Fc1cc(F)c(F)c(O[C@@H](c2ccccc2)[C@H]2CCNC2)c1F
InChIKey: QLILSXLCYHMHMR-ZBEGNZNMSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human recombinant NET expressed in HEK293 cells assessed as inhibition of [3H]NE reuptake
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 325.3, ALogP 3.97, HBA 2, HBD 1, PSA 21.26, QED 0.68
Compound (SMILES): Fc1cc(F)c(F)c(O[C@H](c2ccccc2)[C@@H]2CCNC2)c1F
InChIKey: QLILSXLCYHMHMR-BDJLRTHQSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human recombinant NET expressed in HEK293 cells assessed as inhibition of [3H]NE reuptake
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 325.3, ALogP 3.97, HBA 2, HBD 1, PSA 21.26, QED 0.68
Compound (SMILES): Cc1cc(Cl)cc(-c2ccccn2)c1O[C@@H](c1ccccc1)[C@H]1CCNC1
InChIKey: DNTVXLSMTRVFMZ-MBSDFSHPSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human recombinant NET expressed in HEK293 cells assessed as inhibition of [3H]NE reuptake
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 378.9, ALogP 5.44, HBA 3, HBD 1, PSA 34.15, QED 0.64
Compound (SMILES): Clc1cc(Cl)c(O[C@@H](c2ccccc2)[C@H]2CCNC2)c(-c2ccccn2)c1
InChIKey: QQMFCCASOIUAMW-KKSFZXQISA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human recombinant NET expressed in HEK293 cells assessed as inhibition of [3H]NE reuptake
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 399.32, ALogP 5.79, HBA 3, HBD 1, PSA 34.15, QED 0.59
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1ccc(-c3ccc4ccccc4c3)o1)CC2
InChIKey: NJQLMRHQZPCZQN-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Activity at MRP1 (unknown origin) expressed in MDCK cells assessed as interference calcein-AM efflux incubated for 30 mins prior to calcein-Am addition measured after 30 mins by fluorometric analysis
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 399.49, ALogP 5.68, HBA 4, HBD 0, PSA 34.84, QED 0.43
Compound (SMILES): COc1ccc2cc(-c3ccc(CN4CCc5cc(OC)c(OC)cc5C4)o3)ccc2c1
InChIKey: CHJDXQQRPSUBNV-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Activity at MRP1 (unknown origin) expressed in MDCK cells assessed as interference calcein-AM efflux incubated for 30 mins prior to calcein-Am addition measured after 30 mins by fluorometric analysis
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 429.52, ALogP 5.68, HBA 5, HBD 0, PSA 44.07, QED 0.39
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1coc(-c3ccc4ccccc4c3)n1)CC2
InChIKey: IQVWYCBUDUURHF-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Activity at MRP1 (unknown origin) expressed in MDCK cells assessed as interference calcein-AM efflux incubated for 30 mins prior to calcein-Am addition measured after 30 mins by fluorometric analysis
Measurement: EC50 = 33200 nM (pChEMBL 4.480000019073486)
Descriptors: MW 400.48, ALogP 5.07, HBA 5, HBD 0, PSA 47.73, QED 0.47
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1coc(-c3ccc4cc(F)ccc4c3)n1)CC2
InChIKey: OFXATVLPMVZUOA-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Activity at MRP1 (unknown origin) expressed in MDCK cells assessed as interference calcein-AM efflux incubated for 30 mins prior to calcein-Am addition measured after 30 mins by fluorometric analysis
Measurement: EC50 = 31800 nM (pChEMBL 4.5)
Descriptors: MW 418.47, ALogP 5.21, HBA 5, HBD 0, PSA 47.73, QED 0.45
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1coc(-c3ccc4cc(Br)ccc4c3)n1)CC2
InChIKey: RIBMMTVWFZGAJS-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Activity at MRP1 (unknown origin) expressed in MDCK cells assessed as interference calcein-AM efflux incubated for 30 mins prior to calcein-Am addition measured after 30 mins by fluorometric analysis
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 479.37, ALogP 5.83, HBA 5, HBD 0, PSA 47.73, QED 0.36
Compound (SMILES): COc1ccc2cc(-c3nc(CN4CCc5cc(OC)c(OC)cc5C4)co3)ccc2c1
InChIKey: PYSOXGSTUDJEIK-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Activity at MRP1 (unknown origin) expressed in MDCK cells assessed as interference calcein-AM efflux incubated for 30 mins prior to calcein-Am addition measured after 30 mins by fluorometric analysis
Measurement: EC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 430.5, ALogP 5.08, HBA 6, HBD 0, PSA 56.96, QED 0.43
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1coc(-c3ccc4cc(O)ccc4c3)n1)CC2
InChIKey: CJGJIULVHOUJMW-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Activity at MRP1 (unknown origin) expressed in MDCK cells assessed as interference calcein-AM efflux incubated for 30 mins prior to calcein-Am addition measured after 30 mins by fluorometric analysis
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 416.48, ALogP 4.78, HBA 6, HBD 1, PSA 67.96, QED 0.51
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1csc(-c3ccc4ccccc4c3)n1)CC2
InChIKey: HSNKXGIDZSLNMR-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Activity at MDR1 (unknown origin) expressed in MDCK cells assessed as interference with calcein-AM efflux incubated for 30 mins prior to calcein-Am addition measured after 30 mins by fluorometric analysis
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 416.55, ALogP 5.54, HBA 5, HBD 0, PSA 34.59, QED 0.43
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1csc(-c3ccc4cc(F)ccc4c3)n1)CC2
InChIKey: OBGNPEXZGGPLOR-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Activity at MRP1 (unknown origin) expressed in MDCK cells assessed as interference calcein-AM efflux incubated for 30 mins prior to calcein-Am addition measured after 30 mins by fluorometric analysis
Measurement: EC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 434.54, ALogP 5.68, HBA 5, HBD 0, PSA 34.59, QED 0.4
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1csc(-c3ccc4cc(Br)ccc4c3)n1)CC2
InChIKey: AEPKWVQZNBOVDX-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Activity at MRP1 (unknown origin) expressed in MDCK cells assessed as interference calcein-AM efflux incubated for 30 mins prior to calcein-Am addition measured after 30 mins by fluorometric analysis
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 495.44, ALogP 6.3, HBA 5, HBD 0, PSA 34.59, QED 0.33
Compound (SMILES): Cc1csc(NC(=O)C23CC4CC(CC(C4)C2)C3)n1
InChIKey: DNLMLVDQSKYKAJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor by cAMP read-out assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 276.41, ALogP 3.61, HBA 3, HBD 1, PSA 41.99, QED 0.9
Compound (SMILES): CCOc1ccc(NC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIKey: RHGZYQFTYUFLDZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor by cAMP read-out assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.41, ALogP 4.24, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): CC(=O)c1ccccc1NC(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: VPOKRYCJXVSFDL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor by cAMP read-out assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 297.4, ALogP 4.04, HBA 2, HBD 1, PSA 46.17, QED 0.86
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: DZTAJGBADYJNRE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor by cAMP read-out assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 327.42, ALogP 4.02, HBA 3, HBD 1, PSA 55.4, QED 0.85
Compound (SMILES): COC(=O)c1cccc(NC(=O)C23CC4CC(CC(C4)C2)C3)c1
InChIKey: KOKDRUVNHUWZGW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor by cAMP read-out assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.4, ALogP 3.63, HBA 3, HBD 1, PSA 55.4, QED 0.87
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1nn(CCN2CCOCC2)c2ccccc12
InChIKey: JPEDAXPHURVMGT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor (unknown origin)
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 408.55, ALogP 3.07, HBA 5, HBD 1, PSA 59.39, QED 0.83
Compound (SMILES): COC1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)c2ccccc21
InChIKey: ZREKTMNXUFQZAY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Agonist activity at mouse CB1 receptor by cAMP read-out assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.45, ALogP 4.33, HBA 2, HBD 0, PSA 29.54, QED 0.81
Compound (SMILES): CCOC1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)c2ccccc21
InChIKey: CLJSEPHWOLCFPG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Agonist activity at mouse CB1 receptor by cAMP read-out assay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 339.48, ALogP 4.72, HBA 2, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): COCCOC1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)c2ccccc21
InChIKey: SXVNZFOIDCRHRH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Agonist activity at mouse CB1 receptor by cAMP read-out assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.51, ALogP 4.34, HBA 3, HBD 0, PSA 38.77, QED 0.72
Compound (SMILES): CN1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)c2ccccc21
InChIKey: XFUZEHDTQWLVQK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Agonist activity at mouse CB1 receptor by cAMP read-out assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 310.44, ALogP 3.69, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): O=C(N1CCc2ccccc21)C12CC3CC(CC(C3)C1)C2
InChIKey: PUOVTWNUSGOYMF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Agonist activity at mouse CB1 receptor by cAMP read-out assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 281.4, ALogP 3.79, HBA 1, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): O=C(N1Cc2ccccc2C1)C12CC3CC(CC(C3)C1)C2
InChIKey: GSTJEWFIXZLJGZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Agonist activity at mouse CB1 receptor by cAMP read-out assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 281.4, ALogP 3.75, HBA 1, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): O=C(N1CCCCc2ccccc21)C12CC3CC(CC(C3)C1)C2
InChIKey: PHDZLFSZSWZIQD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Agonist activity at mouse CB2 receptor by cAMP read-out assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.45, ALogP 4.57, HBA 1, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): CC1(C)CN(C(=O)C23CC4CC(CC(C4)C2)C3)c2ccccc21
InChIKey: ZLQWPOMATSXNAY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Agonist activity at mouse CB1 receptor by cAMP read-out assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.45, ALogP 4.53, HBA 1, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): Cc1cccc2c1CCN2C(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: OURFGJMYPYSEAS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Agonist activity at mouse CB1 receptor by cAMP read-out assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 295.43, ALogP 4.1, HBA 1, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): O=C(N1CCc2cc(F)ccc21)C12CC3CC(CC(C3)C1)C2
InChIKey: UPGRPJQVXCCOIK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Agonist activity at mouse CB1 receptor by cAMP read-out assay
Measurement: EC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 299.39, ALogP 3.93, HBA 1, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): O=C(N1CCc2ccc(C(F)(F)F)cc21)C12CC3CC(CC(C3)C1)C2
InChIKey: UZCKQJYJNVYGCR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Agonist activity at mouse CB1 receptor by cAMP read-out assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.4, ALogP 4.81, HBA 1, HBD 0, PSA 20.31, QED 0.71
Compound (SMILES): Cc1cccc2c1N(C(=O)C13CC4CC(CC(C4)C1)C3)CC2
InChIKey: POGKSHDEBWTDPB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Agonist activity at mouse CB1 receptor by cAMP read-out assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 295.43, ALogP 4.1, HBA 1, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)N1Cc2ccccc2C1
InChIKey: VFPXTPUNANYVKT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Agonist activity at mouse CB1 receptor by cAMP read-out assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 296.41, ALogP 3.68, HBA 1, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): O=C(N1CCc2ccccc21)C12CC3CC(CC1C3)C2
InChIKey: IHHKHUAUHBZSOV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Agonist activity at mouse CB1 receptor by cAMP read-out assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 267.37, ALogP 3.4, HBA 1, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): O=C(C1C2CC3CC(C2)CC1C3)N1CCc2ccccc21
InChIKey: RTHRVYFSGYJUOV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Agonist activity at mouse CB1 receptor by cAMP read-out assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 281.4, ALogP 3.65, HBA 1, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): O=C(N1CCc2ccccc21)C12CC3CC(CC(O)(C3)C1)C2
InChIKey: ZYYJHMAXCTYOMG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor Q63R mutant
Measurement: EC50 = 531 nM (pChEMBL 6.28000020980835)
Descriptors: MW 297.4, ALogP 2.91, HBA 2, HBD 1, PSA 40.54, QED 0.87
Compound (SMILES): Cn1ncc2c1C(C)(C)CCN([C@H]1C3CC4CC1C[C@@](O)(C4)C3)C2=O
InChIKey: KJNGBIARSCJULD-VYYWVSPFSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in HEK293 cells using cortisone and NADPH as substrate by HTRF assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 343.47, ALogP 2.48, HBA 4, HBD 1, PSA 58.36, QED 0.85
Compound (SMILES): CC1(C)CCN([C@H]2C3CC4CC2C[C@@](O)(C4)C3)C(=O)c2cnn(C3CCCCC3)c21
InChIKey: HKFKIRVNMWCAKD-OCLMDBNBSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in HEK293 cells using cortisone and NADPH as substrate by HTRF assay
Measurement: IC50 = 23.7 nM (pChEMBL 7.619999885559082)
Descriptors: MW 411.59, ALogP 4.45, HBA 4, HBD 1, PSA 58.36, QED 0.78
Compound (SMILES): CC1(C)CCN([C@H]2C3CC4CC2C[C@@](O)(C4)C3)C(=O)c2cnn(-c3ccccn3)c21
InChIKey: JIFHNJNJKQBZGU-MALZWFGSSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in HEK293 cells using cortisone and NADPH as substrate by HTRF assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 406.53, ALogP 3.33, HBA 5, HBD 1, PSA 71.25, QED 0.83
Compound (SMILES): Cc1ccccc1-n1ncc2c1C(C)(C)CCN([C@H]1C3CC4CC1C[C@@](O)(C4)C3)C2=O
InChIKey: MKPLGVXEMMRGTK-FBHLNTBOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in HEK293 cells using cortisone and NADPH as substrate by HTRF assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 419.57, ALogP 4.24, HBA 4, HBD 1, PSA 58.36, QED 0.79
Compound (SMILES): Cc1cccc(-n2ncc3c2C(C)(C)CCN([C@H]2C4CC5CC2C[C@@](O)(C5)C4)C3=O)c1
InChIKey: GDPNNZFTLYUMTF-FBHLNTBOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in HEK293 cells using cortisone and NADPH as substrate by HTRF assay
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 419.57, ALogP 4.24, HBA 4, HBD 1, PSA 58.36, QED 0.79
Compound (SMILES): Cc1ccc(-n2ncc3c2C(C)(C)CCN([C@H]2C4CC5CC2C[C@@](O)(C5)C4)C3=O)cc1
InChIKey: PIPBSWYQEPJYPD-FBHLNTBOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in HEK293 cells using cortisone and NADPH as substrate by HTRF assay
Measurement: IC50 = 31.5 nM (pChEMBL 7.5)
Descriptors: MW 419.57, ALogP 4.24, HBA 4, HBD 1, PSA 58.36, QED 0.79
Compound (SMILES): COc1ccccc1-n1ncc2c1C(C)(C)CCN([C@H]1C3CC4CC1C[C@@](O)(C4)C3)C2=O
InChIKey: VZUTXOBHVIWIHK-WAXDZURTSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in HEK293 cells using cortisone and NADPH as substrate by HTRF assay
Measurement: IC50 = 18.4 nM (pChEMBL 7.739999771118164)
Descriptors: MW 435.57, ALogP 3.94, HBA 5, HBD 1, PSA 67.59, QED 0.79
Compound (SMILES): COc1ccc(-n2ncc3c2C(C)(C)CCN([C@H]2C4CC5CC2C[C@@](O)(C5)C4)C3=O)cc1
InChIKey: XIBIIXAMIWORAE-WAXDZURTSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in HEK293 cells using cortisone and NADPH as substrate by HTRF assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 435.57, ALogP 3.94, HBA 5, HBD 1, PSA 67.59, QED 0.79
Compound (SMILES): CC1(C)CCN([C@H]2C3CC4CC2C[C@@](O)(C4)C3)C(=O)c2cnn(-c3cccc(F)c3)c21
InChIKey: XTLVGBFNINDOSV-JWCGBNDWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in HEK293 cells using cortisone and NADPH as substrate by HTRF assay
Measurement: IC50 = 28.7 nM (pChEMBL 7.539999961853027)
Descriptors: MW 423.53, ALogP 4.07, HBA 4, HBD 1, PSA 58.36, QED 0.79
Compound (SMILES): CC1(C)CCN([C@H]2C3CC4CC2C[C@@](O)(C4)C3)C(=O)c2cnn(-c3ccc(F)cc3)c21
InChIKey: BFXQFSUOOFMKKB-JWCGBNDWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in HEK293 cells using cortisone and NADPH as substrate by HTRF assay
Measurement: IC50 = 34.7 nM (pChEMBL 7.460000038146973)
Descriptors: MW 423.53, ALogP 4.07, HBA 4, HBD 1, PSA 58.36, QED 0.79
Compound (SMILES): CC1(C)CCN([C@H]2C3CC4CC2C[C@@](O)(C4)C3)C(=O)c2cnn(-c3cccc(Cl)c3)c21
InChIKey: ZQGBMTCLZQHXNI-JWCGBNDWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in HEK293 cells using cortisone and NADPH as substrate by HTRF assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 439.99, ALogP 4.59, HBA 4, HBD 1, PSA 58.36, QED 0.74
Compound (SMILES): CC1(C)CCN([C@H]2C3CC4CC2C[C@@](O)(C4)C3)C(=O)c2cnn(-c3ccc(Cl)cc3)c21
InChIKey: XTNJWMYCNKCDJC-JWCGBNDWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in HEK293 cells using cortisone and NADPH as substrate by HTRF assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 439.99, ALogP 4.59, HBA 4, HBD 1, PSA 58.36, QED 0.74
Compound (SMILES): CC1(C)CCN([C@H]2C3CC4CC2C[C@@](O)(C4)C3)C(=O)c2cnn(-c3cccc(C(F)(F)F)c3)c21
InChIKey: VCUKLUXLHVYSAD-JWCGBNDWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in HEK293 cells using cortisone and NADPH as substrate by HTRF assay
Measurement: IC50 = 25.5 nM (pChEMBL 7.590000152587891)
Descriptors: MW 473.54, ALogP 4.95, HBA 4, HBD 1, PSA 58.36, QED 0.67
Compound (SMILES): CC1(C)CCN([C@H]2C3CC4CC2C[C@@](O)(C4)C3)C(=O)c2cnn(-c3ccc(C(F)(F)F)cc3)c21
InChIKey: SRZJPLQHGQKYHU-JWCGBNDWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in HEK293 cells using cortisone and NADPH as substrate by HTRF assay
Measurement: IC50 = 28.5 nM (pChEMBL 7.539999961853027)
Descriptors: MW 473.54, ALogP 4.95, HBA 4, HBD 1, PSA 58.36, QED 0.67
Compound (SMILES): Cn1ncc2c1CCCN([C@H]1C3CC4CC1C[C@@](O)(C4)C3)C2=O
InChIKey: PMAPWQRZSCAYLV-SZBIMSGQSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in HEK293 cells using cortisone and NADPH as substrate by HTRF assay
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 315.42, ALogP 1.75, HBA 4, HBD 1, PSA 58.36, QED 0.86
Compound (SMILES): CCn1ncc2c1CCCN([C@H]1C3CC4CC1C[C@@](O)(C4)C3)C2=O
InChIKey: SDTVTFWVSFBYNT-NOMVEBCGSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in HEK293 cells using cortisone and NADPH as substrate by HTRF assay
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 329.44, ALogP 2.23, HBA 4, HBD 1, PSA 58.36, QED 0.91
Compound (SMILES): CC(C)(C)n1ncc2c1CCCN([C@H]1C3CC4CC1C[C@@](O)(C4)C3)C2=O
InChIKey: WBAXTNRSLNUYJC-OGTSVFQDSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in HEK293 cells using cortisone and NADPH as substrate by HTRF assay
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 357.5, ALogP 2.97, HBA 4, HBD 1, PSA 58.36, QED 0.84
Compound (SMILES): O=C1c2cnn(C3CCCCC3)c2CCCN1[C@H]1C2CC3CC1C[C@@](O)(C3)C2
InChIKey: PUMIFTMDJZBAFO-HAKKTOSCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in HEK293 cells using cortisone and NADPH as substrate by HTRF assay
Measurement: IC50 = 24.3 nM (pChEMBL 7.610000133514404)
Descriptors: MW 383.54, ALogP 3.72, HBA 4, HBD 1, PSA 58.36, QED 0.85
Compound (SMILES): O=C1c2cnn(C3CCCCCC3)c2CCCN1[C@H]1C2CC3CC1C[C@@](O)(C3)C2
InChIKey: WMVRFCCRSLJNEF-RERXJXOHSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human liver microsomes using cortisone and NADPH as substrate by HTRF assay
Measurement: IC50 = 73.9 nM (pChEMBL 7.130000114440918)
Descriptors: MW 397.56, ALogP 4.11, HBA 4, HBD 1, PSA 58.36, QED 0.76
Compound (SMILES): O=C1c2cnn(-c3ccccc3)c2CCCN1[C@H]1C2CC3CC1C[C@@](O)(C3)C2
InChIKey: DXTVIGRKFLRQSS-HAKKTOSCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in HEK293 cells using cortisone and NADPH as substrate by HTRF assay
Measurement: IC50 = 27.4 nM (pChEMBL 7.559999942779541)
Descriptors: MW 377.49, ALogP 3.2, HBA 4, HBD 1, PSA 58.36, QED 0.87
Compound (SMILES): O=C1c2cnn(-c3ccccn3)c2CCCN1[C@H]1C2CC3CC1C[C@@](O)(C3)C2
InChIKey: QDAUCYFWRJSXFP-CUWMKQIBSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in HEK293 cells using cortisone and NADPH as substrate by HTRF assay
Measurement: IC50 = 59.3 nM (pChEMBL 7.230000019073486)
Descriptors: MW 378.48, ALogP 2.6, HBA 5, HBD 1, PSA 71.25, QED 0.87
Compound (SMILES): CC1CCN([C@H]2C3CC4CC2C[C@@](O)(C4)C3)C(=O)c2cnn(-c3ccccc3)c21
InChIKey: JJXYNYARGQTPAD-CNRSFTJYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in HEK293 cells using cortisone and NADPH as substrate by HTRF assay
Measurement: IC50 = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 391.52, ALogP 3.76, HBA 4, HBD 1, PSA 58.36, QED 0.85
Compound (SMILES): CC1(C)CCN([C@H]2C3CC4CC2C[C@@](O)(C4)C3)C(=O)c2cnn(-c3ccccc3)c21
InChIKey: UIDFTBVOAOGUDZ-OCLMDBNBSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in HEK293 cells using cortisone and NADPH as substrate by HTRF assay
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 405.54, ALogP 3.94, HBA 4, HBD 1, PSA 58.36, QED 0.82
Compound (SMILES): CC1Cc2c(cnn2-c2ccccc2)C(=O)N([C@H]2C3CC4CC2C[C@@](O)(C4)C3)C1
InChIKey: ZORKFISLJDPJLY-CNRSFTJYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in HEK293 cells using cortisone and NADPH as substrate by HTRF assay
Measurement: IC50 = 71.8 nM (pChEMBL 7.139999866485596)
Descriptors: MW 391.52, ALogP 3.45, HBA 4, HBD 1, PSA 58.36, QED 0.85
Compound (SMILES): CC1(C)Cc2c(cnn2-c2ccccc2)C(=O)N([C@H]2C3CC4CC2C[C@@](O)(C4)C3)C1
InChIKey: YXOCMNIVIOISGO-DRFPKCGZSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in HEK293 cells using cortisone and NADPH as substrate by HTRF assay
Measurement: IC50 = 39.3 nM (pChEMBL 7.409999847412109)
Descriptors: MW 405.54, ALogP 3.84, HBA 4, HBD 1, PSA 58.36, QED 0.83
Compound (SMILES): C=C[C@H](C[C@@H]1C[C@@H]1NC(=O)[C@@H]1OC(=O)[C@H]1[C@@H](C)CC)NC(=O)[C@H](C)NC(C)=O
InChIKey: SIQLJSAWLUDVNW-DEWMUMHDSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome beta 5 subunit using Suc-LLVY-AMC as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 393.48, ALogP 0.66, HBA 5, HBD 3, PSA 113.6, QED 0.37
Compound (SMILES): C=C[C@H](C[C@@H]1C[C@@H]1NC(=O)[C@@H]1OC(=O)[C@H]1[C@@H](C)CC)NC(=O)[C@H](C)NC(=O)c1ccccc1
InChIKey: GGSZYHSXLQBGCQ-MNWLJHKSSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome beta 5 subunit using Suc-LLVY-AMC as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 455.56, ALogP 1.96, HBA 5, HBD 3, PSA 113.6, QED 0.35
Compound (SMILES): C=C[C@H](C[C@@H]1C[C@@H]1NC(=O)[C@@H]1OC(=O)[C@H]1[C@@H](C)CC)NC(=O)[C@H](C)NC(=O)c1ccc2ccccc2c1
InChIKey: XWQWZCKWTYJFFM-ZUTISQEBSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like activity of human 20S proteasome beta 2 subunit using Ac-RLR-AMC as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 505.62, ALogP 3.11, HBA 5, HBD 3, PSA 113.6, QED 0.32
Compound (SMILES): C=C[C@H](C[C@@H]1C[C@@H]1NC(=O)[C@@H]1OC(=O)[C@H]1[C@@H](C)CC)NC(=O)[C@H](C)NC(=O)OC(C)(C)C
InChIKey: PMYGMKYBCDFKMK-YAZDRDDXSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome beta 5 subunit using Suc-LLVY-AMC as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 451.56, ALogP 2.05, HBA 6, HBD 3, PSA 122.83, QED 0.35
Compound (SMILES): CC[C@H](C[C@@H]1C[C@@H]1NC(=O)[C@@H]1OC(=O)[C@H]1[C@@H](C)CC)NC(=O)[C@H](C)NC(=O)OCc1ccccc1
InChIKey: JAEGKMPTAHEARM-HOQRUEGKSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome beta 5 subunit using Suc-LLVY-AMC as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 487.6, ALogP 2.68, HBA 6, HBD 3, PSA 122.83, QED 0.39
Compound (SMILES): CC[C@H](C)[C@@H]1C(=O)O[C@H]1C(=O)N[C@H]1C[C@H]1C[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)c1ccccc1
InChIKey: CFOZRFFUFHOCOI-KZIJVEGPSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome beta 5 subunit using Suc-LLVY-AMC as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 535.64, ALogP 3.64, HBA 6, HBD 3, PSA 122.83, QED 0.36
Compound (SMILES): CC[C@H](C)[C@@H]1C(=O)O[C@H]1C(=O)N[C@H]1C[C@H]1C[C@@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)OCc1ccccc1
InChIKey: FKGYXIJSIQXWAQ-NXUFFQLZSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome beta 5 subunit using Suc-LLVY-AMC as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 549.67, ALogP 3.51, HBA 6, HBD 3, PSA 122.83, QED 0.33
Compound (SMILES): CC[C@H](C)[C@@H]1C(=O)O[C@H]1C(=O)N[C@H]1C[C@H]1C[C@@H](CCc1ccccc1)NC(=O)[C@H](C)NC(=O)OCc1ccccc1
InChIKey: YUZQDEBWPUFQAF-XZSSXHOESA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of caspase-like activity of human 20S proteasome beta 1 subunit using Ac-nLPnLD-AMC as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 563.7, ALogP 3.9, HBA 6, HBD 3, PSA 122.83, QED 0.3
Compound (SMILES): CC[C@H](C)[C@@H]1C(=O)O[C@H]1C(=O)N[C@H]1C[C@H]1C[C@@H](CCCc1ccccc1)NC(=O)[C@H](C)NC(=O)OCc1ccccc1
InChIKey: BVLXSRLMNNJAHQ-WILFWELSSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome beta 5 subunit using Suc-LLVY-AMC as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 577.72, ALogP 4.29, HBA 6, HBD 3, PSA 122.83, QED 0.27
Compound (SMILES): CC[C@H](C)[C@@H]1C(=O)O[C@H]1C(=O)N[C@H]1C[C@H]1C[C@@H](Cc1cccc2ccccc12)NC(=O)[C@H](C)NC(=O)OCc1ccccc1
InChIKey: NTNHXKAXASGAFP-AWIHTWPRSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome beta 5 subunit using Suc-LLVY-AMC as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 599.73, ALogP 4.66, HBA 6, HBD 3, PSA 122.83, QED 0.25
Compound (SMILES): CC[C@H](C)[C@@H]1C(=O)O[C@H]1C(=O)N[C@H]1C[C@H]1C[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](C)NC(=O)OCc1ccccc1
InChIKey: FPJYICAVQCEQIA-PABBUDNQSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome beta 5 subunit using Suc-LLVY-AMC as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 599.73, ALogP 4.66, HBA 6, HBD 3, PSA 122.83, QED 0.25
Compound (SMILES): CC[C@H](C)[C@@H]1C(=O)O[C@H]1C(=O)N[C@H]1C[C@H]1C[C@@H](CCc1cccc2ccccc12)NC(=O)[C@H](C)NC(=O)OCc1ccccc1
InChIKey: XPGYVAKCPHFBDO-JVRQWNQGSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome beta 5 subunit using Suc-LLVY-AMC as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 613.76, ALogP 5.05, HBA 6, HBD 3, PSA 122.83, QED 0.22
Compound (SMILES): CC[C@H](C)[C@@H]1C(=O)O[C@H]1C(=O)N[C@H]1C[C@H]1C[C@@H](CCc1ccc2ccccc2c1)NC(=O)[C@H](C)NC(=O)OCc1ccccc1
InChIKey: YGQIHDKDLUVJLR-LMQNEDHMSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome beta 5 subunit using Suc-LLVY-AMC as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 613.76, ALogP 5.05, HBA 6, HBD 3, PSA 122.83, QED 0.22
Compound (SMILES): CC[C@H](C)[C@@H]1C(=O)O[C@H]1C(=O)N[C@H]1C[C@H]1C[C@@H](CCc1ccccc1)NC(=O)c1ccc2ccccc2c1
InChIKey: GWISTCJZWWBIOK-NNXQMZKBSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome beta 5 subunit using Suc-LLVY-AMC as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 512.65, ALogP 5.05, HBA 4, HBD 2, PSA 84.5, QED 0.35
Compound (SMILES): CC[C@H](C)[C@@H]1C(=O)O[C@H]1C(=O)N[C@H]1C[C@H]1C[C@@H](CCc1ccccc1)NC(=O)[C@H](C)NC(=O)c1ccc2ccccc2c1
InChIKey: FSOVGOMXHCXPCB-PABBUDNQSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like activity of human 20S proteasome beta 2 subunit using Ac-RLR-AMC as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 583.73, ALogP 4.56, HBA 5, HBD 3, PSA 113.6, QED 0.26
Compound (SMILES): O=C(O)c1ccc2c(c1O)C(=O)c1c(O)cccc1C2=O
InChIKey: HPHGOLOVNRPYCG-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of human hexahistidine-tagged full-length FTO expressed in Escherichia coli BL21 (DE3) using 3-methylthymidine as substrate assessed as inhibition of 3-methylthymidine conversion to thymidine after 1 hr by liquid chromatographic analysis
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 284.22, ALogP 1.57, HBA 5, HBD 3, PSA 111.9, QED 0.62
Compound (SMILES): NS(=O)(=O)c1ccc(O)c2ncccc12
InChIKey: QPXVCGVHJVUJSW-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of human hexahistidine-tagged full-length FTO expressed in Escherichia coli BL21 (DE3) using 3-methylthymidine as substrate assessed as inhibition of 3-methylthymidine conversion to thymidine after 1 hr by liquid chromatographic analysis
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 224.24, ALogP 0.59, HBA 4, HBD 2, PSA 93.28, QED 0.74
Compound (SMILES): CNS(=O)(=O)c1ccc(O)c2ncccc12
InChIKey: LUEVQSISFJYPEU-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of human hexahistidine-tagged full-length FTO expressed in Escherichia coli BL21 (DE3) using 3-methylthymidine as substrate assessed as inhibition of 3-methylthymidine conversion to thymidine after 1 hr by liquid chromatographic analysis
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 238.27, ALogP 0.85, HBA 4, HBD 2, PSA 79.29, QED 0.81
Compound (SMILES): O=C(O)CNC(=O)c1ncc(-c2ccc3cc(O)ccc3c2)cc1O
InChIKey: ITDVLBGAPZAPRP-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of human hexahistidine-tagged full-length FTO expressed in Escherichia coli BL21 (DE3) using 3-methylthymidine as substrate assessed as inhibition of 3-methylthymidine conversion to thymidine after 1 hr by liquid chromatographic analysis
Measurement: IC50 = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 338.32, ALogP 2.13, HBA 5, HBD 4, PSA 119.75, QED 0.58
Compound (SMILES): O=C(O)CNC(=O)c1ncc(-c2ccc3ccccc3c2)cc1O
InChIKey: NTFMWXJMENAQDA-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of human hexahistidine-tagged full-length FTO expressed in Escherichia coli BL21 (DE3) using 3-methylthymidine as substrate assessed as inhibition of 3-methylthymidine conversion to thymidine after 1 hr by liquid chromatographic analysis
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 322.32, ALogP 2.42, HBA 4, HBD 3, PSA 99.52, QED 0.68
Compound (SMILES): O=C(N[C@H](Cc1ccccc1)C(=O)O)c1nc(Cl)c2ccccc2c1O
InChIKey: QZRXYSFKUSQNIL-CQSZACIVSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of human hexahistidine-tagged full-length FTO expressed in Escherichia coli BL21 (DE3) using 3-methylthymidine as substrate assessed as inhibition of 3-methylthymidine conversion to thymidine after 1 hr by liquid chromatographic analysis
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 370.79, ALogP 3.02, HBA 4, HBD 3, PSA 99.52, QED 0.6
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1nc(Cl)c2ccccc2c1O
InChIKey: QZRXYSFKUSQNIL-AWEZNQCLSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of human hexahistidine-tagged full-length FTO expressed in Escherichia coli BL21 (DE3) using 3-methylthymidine as substrate assessed as inhibition of 3-methylthymidine conversion to thymidine after 1 hr by liquid chromatographic analysis
Measurement: IC50 = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 370.79, ALogP 3.02, HBA 4, HBD 3, PSA 99.52, QED 0.6
Compound (SMILES): Cc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3ccccc3)cc12
InChIKey: YOZBGTLTNGAVFU-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of human hexahistidine-tagged full-length FTO expressed in Escherichia coli BL21 (DE3) using 3-methylthymidine as substrate assessed as inhibition of 3-methylthymidine conversion to thymidine after 1 hr by liquid chromatographic analysis
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 352.35, ALogP 2.86, HBA 5, HBD 3, PSA 108.75, QED 0.65
Compound (SMILES): CN1C/C(=C\c2ccccn2)C(=O)/C(=C/c2ccccn2)C1
InChIKey: VCLPNFMJSSBBKX-WFYKWJGLSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of recombinant MAPKAPK2 (unknown origin) by FRET-based Z'-LYTE assay
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 291.35, ALogP 2.46, HBA 4, HBD 0, PSA 46.09, QED 0.8
Compound (SMILES): CN1C/C(=C\c2ccccn2)C(=O)[C@H](Cc2ccccn2)C1
InChIKey: XNBNPTNODRUPCB-YVGNARHYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of recombinant MAPKAPK2 (unknown origin) by FRET-based Z'-LYTE assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 293.37, ALogP 2.23, HBA 4, HBD 0, PSA 46.09, QED 0.81
Compound (SMILES): CN1C/C(=C\c2ccccn2)C(=O)[C@@H](Cc2ccccn2)C1
InChIKey: XNBNPTNODRUPCB-IPJDOKCGSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of recombinant MAPKAPK2 (unknown origin) by FRET-based Z'-LYTE assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 293.37, ALogP 2.23, HBA 4, HBD 0, PSA 46.09, QED 0.81
Compound (SMILES): CCCCOc1ccc2c(c1)[C@H]1OCC[C@H]1[C@@H](C1CCCCC1)N2
InChIKey: GQAHVTVECDJDGP-WMQCIHAUSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 329.48, ALogP 5.32, HBA 3, HBD 1, PSA 30.49, QED 0.74
Compound (SMILES): CC(C)CCOc1ccc2c(c1)[C@H]1OCC[C@H]1[C@@H](C1CCCCC1)N2
InChIKey: ABOJASQGLKYTCK-BWAGFHJFSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 343.51, ALogP 5.56, HBA 3, HBD 1, PSA 30.49, QED 0.76
Compound (SMILES): CCCCCc1ccc2c(c1)[C@H]1OCCC[C@H]1[C@@H](C(CC)CC)N2
InChIKey: PUKMFERGIKBKJD-BWAGFHJFSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 329.53, ALogP 6.12, HBA 2, HBD 1, PSA 21.26, QED 0.61
Compound (SMILES): CCCCCc1ccc2c(c1)[C@H]1OCCC[C@H]1[C@@H](C1CCOCC1)N2
InChIKey: MUULMHBYAYLSKI-BWAGFHJFSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 343.51, ALogP 5.11, HBA 3, HBD 1, PSA 30.49, QED 0.75
Compound (SMILES): CCCCOc1ccc2c(c1)[C@H]1OCCC[C@H]1[C@@H](C1CC1)N2
InChIKey: GBQVMEOAUDISBW-IPELMVKDSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 301.43, ALogP 4.54, HBA 3, HBD 1, PSA 30.49, QED 0.81
Compound (SMILES): CCCCOc1ccc2c(c1)[C@H]1OCCC[C@H]1[C@@H](c1ccccc1)N2
InChIKey: JJWRAXHRNFPMHT-BWAGFHJFSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 337.46, ALogP 5.5, HBA 3, HBD 1, PSA 30.49, QED 0.73
Compound (SMILES): CC(C)CCOc1ccc2c(c1)[C@H]1OCCC[C@H]1[C@@H](C1CCCC1)N2
InChIKey: LSNNSOKXZWQNBH-BWAGFHJFSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 343.51, ALogP 5.56, HBA 3, HBD 1, PSA 30.49, QED 0.76
Compound (SMILES): CC(C)CCOc1ccc2c(c1)[C@H]1OCCC[C@H]1[C@@H](C1CCOCC1)N2
InChIKey: DTQWCHXPSGNTKM-BWAGFHJFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG channel by patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.51, ALogP 4.8, HBA 4, HBD 1, PSA 39.72, QED 0.82
Compound (SMILES): CC(C)CCOc1ccc2c(c1)[C@H]1OCCC[C@H]1[C@@H](C1CCNCC1)N2
InChIKey: JNVFCSOHOCKUSZ-BWAGFHJFSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 536 nM (pChEMBL 6.269999980926514)
Descriptors: MW 358.53, ALogP 4.37, HBA 4, HBD 2, PSA 42.52, QED 0.82
Compound (SMILES): CCN1CCC([C@H]2Nc3ccc(OCCC(C)C)cc3[C@H]3OCCC[C@H]32)CC1
InChIKey: MPMRTTKWHVOKFG-ZTCOLXNVSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 317 nM (pChEMBL 6.5)
Descriptors: MW 386.58, ALogP 5.11, HBA 4, HBD 1, PSA 33.73, QED 0.74
Compound (SMILES): CS(=O)(=O)c1ccc([C@@H](CC2CCCC2)C(=O)Nc2cnc([C@H](O)CO)cn2)cc1Cl
InChIKey: MGXHZTQMLYFNMR-CRAIPNDOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 467.98, ALogP 2.86, HBA 7, HBD 3, PSA 129.48, QED 0.54
Compound (SMILES): CN1CCc2c(cccc2C(=O)NCC2(N3CCN(c4ccccc4)CC3)CCCCC2)C1
InChIKey: DIKKTLPJDURHSW-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human dopamine transporter
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 446.64, ALogP 3.93, HBA 4, HBD 1, PSA 38.82, QED 0.76
Compound (SMILES): O=C(NCC1(N2CCN(c3ccccc3)CC2)CCOCC1)c1cccnc1Sc1ccccc1
InChIKey: XREFXUCWSYMIOG-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human whole blood assessed as inhibition of BzATP-induced IL1beta release incubated 30 mins prior to BzATP-challenge measured after 1.5 hrs by ELISA
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 488.66, ALogP 4.33, HBA 6, HBD 1, PSA 57.7, QED 0.53