lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(Cl)cc1O
InChIKey: OWGDIPHHKWBGJY-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx preincubated for 30 mins followed by ATP addition by Fluo-4 AM dye-based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.68, ALogP 5.34, HBA 2, HBD 2, PSA 49.33, QED 0.69
Compound (SMILES): CO[C@]12C=C[C@@]3(C[C@@H]1[C@](C)(O)CCC(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: MFIWLPVODKSMKX-XELDOGJXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-diprenorphine from rat recombinant MOR expressed in rat C6 cells after 2 hrs
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 479.66, ALogP 4.58, HBA 5, HBD 2, PSA 62.16, QED 0.56
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@H](O)CCC1CCCCC1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: NJGRAUIMWPFJGV-SSJILJQQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-diprenorphine from rat recombinant MOR expressed in rat C6 cells after 2 hrs
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 507.72, ALogP 5.34, HBA 5, HBD 2, PSA 62.16, QED 0.52
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@H](O)Cc1ccccc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: GEEWMWWZQHKOGH-FILMBXGFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-diprenorphine from rat recombinant MOR expressed in rat C6 cells after 2 hrs
Measurement: Ki = 0.038 nM (pChEMBL 10.420000076293945)
Descriptors: MW 487.64, ALogP 4.22, HBA 5, HBD 2, PSA 62.16, QED 0.64
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@@H](O)CC(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: LMTDVTKJWAKCOK-XUCWIKEFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-diprenorphine from rat recombinant MOR expressed in rat C6 cells after 2 hrs
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 453.62, ALogP 4.02, HBA 5, HBD 2, PSA 62.16, QED 0.68
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@@H](O)C1CCCC1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: LDOSBCOWAWYGLV-HINYHCJUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-diprenorphine from rat recombinant MOR expressed in rat C6 cells after 2 hrs
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 465.63, ALogP 4.17, HBA 5, HBD 2, PSA 62.16, QED 0.68
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@@H](O)CC1CCCCC1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: CJVVNMVLRRLQPI-ALNMUMNJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-diprenorphine from rat recombinant MOR expressed in rat C6 cells after 2 hrs
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 493.69, ALogP 4.95, HBA 5, HBD 2, PSA 62.16, QED 0.59
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@@H](O)CCC1CCCCC1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: NJGRAUIMWPFJGV-HFNBOTBWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-diprenorphine from rat recombinant MOR expressed in rat C6 cells after 2 hrs
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 507.72, ALogP 5.34, HBA 5, HBD 2, PSA 62.16, QED 0.52
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@@H](O)Cc1ccccc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: GEEWMWWZQHKOGH-ALNMUMNJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-diprenorphine from rat recombinant MOR expressed in rat C6 cells after 2 hrs
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 487.64, ALogP 4.22, HBA 5, HBD 2, PSA 62.16, QED 0.64
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@@H](O)CCc1ccccc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: LPZQCVYGXQRQQM-HFNBOTBWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-diprenorphine from rat recombinant MOR expressed in rat C6 cells after 2 hrs
Measurement: Ki = 0.029 nM (pChEMBL 10.539999961853027)
Descriptors: MW 501.67, ALogP 4.61, HBA 5, HBD 2, PSA 62.16, QED 0.58
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)CC(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: JENXBMNLMNZGDU-VXVAYLJWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-diprenorphine from rat recombinant MOR expressed in rat C6 cells after 2 hrs
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 467.65, ALogP 4.41, HBA 5, HBD 2, PSA 62.16, QED 0.65
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)CCC(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: GBZWEJDRTZPHRK-GVOMISRNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-diprenorphine from rat recombinant MOR expressed in rat C6 cells after 2 hrs
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 481.68, ALogP 4.8, HBA 5, HBD 2, PSA 62.16, QED 0.59
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)C1CCCC1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: IPFGLNZEKYZGIT-GVOMISRNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-diprenorphine from rat recombinant MOR expressed in rat C6 cells after 2 hrs
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 479.66, ALogP 4.56, HBA 5, HBD 2, PSA 62.16, QED 0.65
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)CC1CCCCC1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: GQUAAJHEELJJGV-DGDULGEYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-diprenorphine from rat recombinant MOR expressed in rat C6 cells after 2 hrs
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 507.72, ALogP 5.34, HBA 5, HBD 2, PSA 62.16, QED 0.54
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)CCC1CCCCC1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: YYGPGGFPRRXHSI-GIZYTINFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-diprenorphine from rat recombinant MOR expressed in rat C6 cells after 2 hrs
Measurement: Ki = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 521.74, ALogP 5.73, HBA 5, HBD 2, PSA 62.16, QED 0.48
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@H](O)C(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: CPUKLCWBGATLOH-JOGQASFZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-diprenorphine from rat recombinant MOR expressed in rat C6 cells after 2 hrs
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 439.6, ALogP 3.63, HBA 5, HBD 2, PSA 62.16, QED 0.73
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@H](O)CCC(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: MGKSTHKJDMBFHB-SLVFJAEMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-diprenorphine from rat recombinant MOR expressed in rat C6 cells after 2 hrs
Measurement: Ki = 0.031 nM (pChEMBL 10.510000228881836)
Descriptors: MW 467.65, ALogP 4.41, HBA 5, HBD 2, PSA 62.16, QED 0.62
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@H](O)C1CCCC1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: LDOSBCOWAWYGLV-QWSBQKRYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-diprenorphine from rat recombinant MOR expressed in rat C6 cells after 2 hrs
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 465.63, ALogP 4.17, HBA 5, HBD 2, PSA 62.16, QED 0.68
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@H](O)C1CCCCC1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: UFQCIXPQGNXIEB-QDVRVZIDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-diprenorphine from rat recombinant MOR expressed in rat C6 cells after 2 hrs
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 479.66, ALogP 4.56, HBA 5, HBD 2, PSA 62.16, QED 0.65
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@H](O)CC1CCCCC1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: CJVVNMVLRRLQPI-FILMBXGFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-diprenorphine from rat recombinant MOR expressed in rat C6 cells after 2 hrs
Measurement: Ki = 0.043 nM (pChEMBL 10.369999885559082)
Descriptors: MW 493.69, ALogP 4.95, HBA 5, HBD 2, PSA 62.16, QED 0.59
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: IORJPTSIJDJGHA-WTOXNGCTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 0.083 nM (pChEMBL 10.079999923706055)
Descriptors: MW 453.62, ALogP 4.02, HBA 5, HBD 2, PSA 62.16, QED 0.71
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)CC(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: JENXBMNLMNZGDU-PQBYYLDZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-diprenorphine from human KOR expressed in CHO cells
Measurement: Ki = 0.092 nM (pChEMBL 10.039999961853027)
Descriptors: MW 467.65, ALogP 4.41, HBA 5, HBD 2, PSA 62.16, QED 0.65
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)CCC(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: GBZWEJDRTZPHRK-XELDOGJXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-diprenorphine from human KOR expressed in CHO cells
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 481.68, ALogP 4.8, HBA 5, HBD 2, PSA 62.16, QED 0.59
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C1CCCC1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: IPFGLNZEKYZGIT-XELDOGJXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-diprenorphine from rat recombinant MOR expressed in rat C6 cells after 2 hrs
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 479.66, ALogP 4.56, HBA 5, HBD 2, PSA 62.16, QED 0.65
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)CC1CCCC1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: JJRPHYKGPHREMD-JTTXIWGLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-diprenorphine from rat recombinant MOR expressed in rat C6 cells after 2 hrs
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 493.69, ALogP 4.95, HBA 5, HBD 2, PSA 62.16, QED 0.59
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)CCC1CCCC1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: UPZKEWGLPMGEIV-PPMCTTEPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-diprenorphine from rat recombinant MOR expressed in rat C6 cells after 2 hrs
Measurement: Ki = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 507.72, ALogP 5.34, HBA 5, HBD 2, PSA 62.16, QED 0.52
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C1CCCCC1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: AWASFRPNDANHSX-JTTXIWGLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-diprenorphine from rat recombinant MOR expressed in rat C6 cells after 2 hrs
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 493.69, ALogP 4.95, HBA 5, HBD 2, PSA 62.16, QED 0.61
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)CC1CCCCC1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: GQUAAJHEELJJGV-PPMCTTEPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-diprenorphine from rat recombinant MOR expressed in rat C6 cells after 2 hrs
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 507.72, ALogP 5.34, HBA 5, HBD 2, PSA 62.16, QED 0.54
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)CCC1CCCCC1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: YYGPGGFPRRXHSI-VTRXWXBFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-diprenorphine from rat recombinant MOR expressed in rat C6 cells after 2 hrs
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 521.74, ALogP 5.73, HBA 5, HBD 2, PSA 62.16, QED 0.48
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)Cc1ccccc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: AGFBWCLIEGGCOZ-PPMCTTEPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-diprenorphine from rat recombinant MOR expressed in rat C6 cells after 2 hrs
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 501.67, ALogP 4.61, HBA 5, HBD 2, PSA 62.16, QED 0.61
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)CCc1ccccc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: GJCIZLCOLGPOTH-VTRXWXBFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-diprenorphine from rat recombinant MOR expressed in rat C6 cells after 2 hrs
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 515.69, ALogP 5, HBA 5, HBD 2, PSA 62.16, QED 0.54
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)C(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: IORJPTSIJDJGHA-DPJBPYIISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-diprenorphine from rat recombinant MOR expressed in rat C6 cells after 2 hrs
Measurement: Ki = 0.091 nM (pChEMBL 10.039999961853027)
Descriptors: MW 453.62, ALogP 4.02, HBA 5, HBD 2, PSA 62.16, QED 0.71
Compound (SMILES): O=c1[nH]nc(CCc2ccccc2)cc1O
InChIKey: LQVOQKJUHJKVFE-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAAO after 30 mins by plate reader analysis
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 216.24, ALogP 1.26, HBA 3, HBD 2, PSA 65.98, QED 0.81
Compound (SMILES): CC(c1ccccc1)c1cc(O)c(=O)[nH]n1
InChIKey: XKZZYQUOKITTMO-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAAO after 30 mins by plate reader analysis
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 216.24, ALogP 1.63, HBA 3, HBD 2, PSA 65.98, QED 0.8
Compound (SMILES): O=c1[nH]nc(CCCc2ccccc2)cc1O
InChIKey: AYKHZIXAQMKCHB-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAAO after 30 mins by plate reader analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 230.27, ALogP 1.65, HBA 3, HBD 2, PSA 65.98, QED 0.84
Compound (SMILES): O=c1cc(CCC2CCCCC2)[nH]nc1O
InChIKey: XOTMJYKZULIBIT-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAAO after 30 mins by plate reader analysis
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 222.29, ALogP 1.99, HBA 3, HBD 2, PSA 65.98, QED 0.82
Compound (SMILES): O=c1[nH]nc(CCc2ccc(Cl)cc2)cc1O
InChIKey: JZILLMBFJMBFQR-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAAO after 30 mins by plate reader analysis
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 250.69, ALogP 1.91, HBA 3, HBD 2, PSA 65.98, QED 0.87
Compound (SMILES): O=c1[nH]nc(/C=C/c2ccc(Cl)cc2)cc1O
InChIKey: QONXDCNKLRKZKF-ZZXKWVIFSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAAO after 30 mins by plate reader analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 248.67, ALogP 2.3, HBA 3, HBD 2, PSA 65.98, QED 0.86
Compound (SMILES): O=c1[nH]nc(C2CCCCC2)cc1O
InChIKey: VVTXBSWKKUAAHP-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAAO after 30 mins by plate reader analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 194.23, ALogP 1.52, HBA 3, HBD 2, PSA 65.98, QED 0.71
Compound (SMILES): CC(C)(C)CCc1cc(O)c(=O)[nH]n1
InChIKey: KBRQBXFPFHNKIU-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAAO after 30 mins by plate reader analysis
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 196.25, ALogP 1.45, HBA 3, HBD 2, PSA 65.98, QED 0.75
Compound (SMILES): O=c1cc(COc2ccccc2)[nH]nc1O
InChIKey: AMXKLTIAOPZORZ-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAAO after 30 mins by plate reader analysis
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 218.21, ALogP 1.05, HBA 4, HBD 2, PSA 75.21, QED 0.81
Compound (SMILES): O=c1[nH]nc(CCc2ccccc2F)cc1O
InChIKey: MRTSKJFBZYCZPQ-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAAO after 30 mins by plate reader analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 234.23, ALogP 1.4, HBA 3, HBD 2, PSA 65.98, QED 0.84
Compound (SMILES): O=c1[nH]nc(CCc2ccccc2C(F)(F)F)cc1O
InChIKey: KRZDWEDLOFEVQC-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAAO after 30 mins by plate reader analysis
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 284.24, ALogP 2.28, HBA 3, HBD 2, PSA 65.98, QED 0.91
Compound (SMILES): O=c1[nH]nc(CCc2cccc(F)c2)cc1O
InChIKey: SGRRWLUYJCYTST-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAAO after 30 mins by plate reader analysis
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 234.23, ALogP 1.4, HBA 3, HBD 2, PSA 65.98, QED 0.84
Compound (SMILES): O=c1[nH]nc(CCc2cccc(C(F)(F)F)c2)cc1O
InChIKey: ZYHBNBNPWBZULJ-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAAO after 30 mins by plate reader analysis
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 284.24, ALogP 2.28, HBA 3, HBD 2, PSA 65.98, QED 0.91
Compound (SMILES): COc1cccc(CCc2cc(O)c(=O)[nH]n2)c1
InChIKey: RPPHASUEWQGCLO-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAAO after 30 mins by plate reader analysis
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 246.27, ALogP 1.27, HBA 4, HBD 2, PSA 75.21, QED 0.85
Compound (SMILES): O=c1[nH]nc(CCc2ccc(F)cc2)cc1O
InChIKey: VXMITFXRZIEUCJ-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAAO after 30 mins by plate reader analysis
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 234.23, ALogP 1.4, HBA 3, HBD 2, PSA 65.98, QED 0.84
Compound (SMILES): O=c1[nH]nc(CCc2ccc(C(F)(F)F)cc2)cc1O
InChIKey: QBQMUMMSYHUDFM-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAAO after 30 mins by plate reader analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 284.24, ALogP 2.28, HBA 3, HBD 2, PSA 65.98, QED 0.91
Compound (SMILES): COc1ccc(CCc2cc(O)c(=O)[nH]n2)cc1
InChIKey: YDXOZGMGXDPRQB-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAAO after 30 mins by plate reader analysis
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 246.27, ALogP 1.27, HBA 4, HBD 2, PSA 75.21, QED 0.85
Compound (SMILES): O=c1[nH]nc(CCc2cc(F)cc(F)c2)cc1O
InChIKey: BLEWCUQOJLGDAH-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAAO after 30 mins by plate reader analysis
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 252.22, ALogP 1.54, HBA 3, HBD 2, PSA 65.98, QED 0.87
Compound (SMILES): O=c1[nH]nc(CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1O
InChIKey: JRZSGUBDBHTWCQ-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAAO after 30 mins by plate reader analysis
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 352.23, ALogP 3.3, HBA 3, HBD 2, PSA 65.98, QED 0.83
Compound (SMILES): COc1cc(CCc2cc(O)c(=O)[nH]n2)cc(OC)c1
InChIKey: ZDHDWGYWUPEHEN-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAAO after 30 mins by plate reader analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 276.29, ALogP 1.28, HBA 5, HBD 2, PSA 84.44, QED 0.86
Compound (SMILES): CCCc1ccc(OCC(=O)N(Cc2nc(-c3cccnc3)no2)C(C)C)cc1
InChIKey: ZVVXAODXPVWGMF-UHFFFAOYSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of 20S immunoproteasome LMP7 (unknown origin) using Ac-ANW-AMC as substrate preincubated for 15 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.48, ALogP 3.9, HBA 6, HBD 0, PSA 81.35, QED 0.55
Compound (SMILES): COc1cc2ccc(=O)oc2cc1OC/C=C(\C)CCC=C(C)C
InChIKey: NLNMITFNBJXRRP-XNTDXEJSSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at GST-tagged PPAR-gamma ligand binding domain (unknown origin) assessed as recruitment of fluorescein-labeled SRC1 coactivator peptide by LanthaScreen TR-FRET Coactivator assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 328.41, ALogP 4.87, HBA 4, HBD 0, PSA 48.67, QED 0.54
Compound (SMILES): N#Cc1ccc(CN2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)cc1
InChIKey: WGKJEPNCSMEMQS-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at Androgen receptor (unknown origin) assessed as downregulation of AR
Measurement: IC50 > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 387.37, ALogP 2.34, HBA 7, HBD 0, PSA 73.35, QED 0.69
Compound (SMILES): CC(=O)N1CCN(CCOc2ccc(C3CCN(c4ccc5nnc(C(F)(F)F)n5n4)CC3)cc2)CC1
InChIKey: QSZCQZXVVCYKLQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human LNCAP cells assessed as down regulation of nuclear AR level by immunofluorescence assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 517.56, ALogP 3.07, HBA 8, HBD 0, PSA 79.1, QED 0.5
Compound (SMILES): CC(=O)N1CCN(CCOc2ccc(C3CCN(C4=Nn5c(nnc5C(F)(F)F)CC4)CC3)cc2)CC1
InChIKey: JMEYDSHPKCSIJC-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor-mediated cellular downregulation in human LNCAP cells assessed as decrease in nuclear receptor level after 20 to 22 hrs by laser-scanning fluorescence microplate cytometeric analysis
Measurement: IC50 = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 519.57, ALogP 2.83, HBA 8, HBD 0, PSA 79.09, QED 0.6
Compound (SMILES): C[C@H]1C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O3)[C@H]2[C@@H](OC(=O)NCCCCCCC(=O)NO)C1
InChIKey: GEYMFTUKZLBUPW-YFRHZCBQSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) after 10 mins by fluorimetric analysis
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 620.9
Compound (SMILES): CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)NO)[C@H]21
InChIKey: UZLJJCAWULBGEN-BXMDZJJMSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) after 10 mins by fluorimetric analysis
Measurement: IC50 = 64.8 nM (pChEMBL 7.190000057220459)
Descriptors: MW 437.58, ALogP 3.14, HBA 6, HBD 4, PSA 116.09, QED 0.24
Compound (SMILES): CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)NO)[C@H]21
InChIKey: IHOZEAFFIQFSRI-HGQWONQESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) after 10 mins by fluorimetric analysis
Measurement: IC50 = 63.4 nM (pChEMBL 7.199999809265137)
Descriptors: MW 451.6, ALogP 3.53, HBA 6, HBD 4, PSA 116.09, QED 0.23
Compound (SMILES): CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)NO
InChIKey: LCQMZRDBGJAUEU-KAYWLYCHSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) after 10 mins by fluorimetric analysis
Measurement: IC50 = 122.9 nM (pChEMBL 6.909999847412109)
Descriptors: MW 573.67, ALogP 5.73, HBA 6, HBD 5, PSA 123.82, QED 0.11
Compound (SMILES): CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)NO
InChIKey: MBEZFQPSYDEVRF-VEUZHWNKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) after 10 mins by fluorimetric analysis
Measurement: IC50 = 125.2 nM (pChEMBL 6.900000095367432)
Descriptors: MW 496.56, ALogP 1.82, HBA 8, HBD 4, PSA 152.95, QED 0.29
Compound (SMILES): C[C@H]1C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O3)[C@H]2[C@@H](OC(=O)Nc2ccc(-c3cn(CCCCCCC(=O)NO)nn3)cc2)C1
InChIKey: YNBGBSUCOIHSSU-DZVBGLRJSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) after 10 mins by fluorimetric analysis
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 764.05
Compound (SMILES): C[C@H]1C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O3)[C@H]2[C@@H](OC(=O)NCc2ccc(-c3cn(CCCCCCC(=O)NO)nn3)cc2)C1
InChIKey: UYGBNWBNXHNKCQ-JKZGQAOVSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) after 10 mins by fluorimetric analysis
Measurement: IC50 = 124.7 nM (pChEMBL 6.900000095367432)
Descriptors: MW 778.08
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1c[nH]nc1-c1ccccc1[N+](=O)[O-]
InChIKey: XLYVQVWMTOLDNL-ZROIWOOFSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin) after 10 mins by mobility shift assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 332.32, ALogP 3.48, HBA 4, HBD 2, PSA 100.92, QED 0.44
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(N=[N+]=[N-])cc2)[nH]1)C(C)C
InChIKey: QTLWLBUJOKPYEQ-IRXDYDNUSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 411.47, ALogP 4.06, HBA 5, HBD 2, PSA 136.08, QED 0.42
Compound (SMILES): Fc1ccc2[nH]cc(CCCNCc3ccccc3)c2c1
InChIKey: RTLQUOXHRQJNMY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in HEK293 cells assessed as reduction in [3]5-HT uptake
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 282.36, ALogP 4.03, HBA 1, HBD 2, PSA 27.82, QED 0.66
Compound (SMILES): N#Cc1ccc(C(=O)Nc2ccc(F)c([C@]3(CF)C[C@@H](C(F)(F)F)OC(N)=N3)c2)nc1
InChIKey: QCMXWFUAVCHHIA-MAUKXSAKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: In Vitro BACE Cell-Based Assay: The cell-based assay measures inhibition or reduction of Aβ40 in conditioned medium of test compound treated cells expressing amyloid precursor protein. Cells stably expressing Amyloid Precursor Protein (APP) were plated at a density of 40K cells/well in 96 well plates (Costar). The cells were cultivated for 24 hours at 37° C. and 5% CO2 in DMEM supplemented with 10% FBS. The test compounds were then added to cells in 10-point dose response concentrations with the starting concentration being either 100 uM or 10 uM. The compounds were diluted from stock solutions in DMSO and the final DMSO concentration of the test compounds on cells was 0.1%. After 24 h of incubation with the test compounds the supernatant conditioned media was collected and the Aβ 40 levels were determined using a sandwich ELISA.
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 439.34, ALogP 3.18, HBA 6, HBD 2, PSA 113.39, QED 0.71
Compound (SMILES): Cc1cc(Cl)cnc1C(=O)Nc1ccc(F)c([C@@]2(C)N=C(N)OCC2(F)F)c1
InChIKey: LSQOOIQMQSYBNI-QGZVFWFLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 412.8, ALogP 3.63, HBA 5, HBD 2, PSA 89.6, QED 0.81
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)CCOC(N)=N1
InChIKey: ZTXUJRWOHXVUAT-SFHVURJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 (43 to 545 residues) expressed in Escherichia coli BL21(DE3) using APP Swedish Lys-Met/Asn-Leu mutant as substrate incubated for 3 hrs by HTRF assay
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 353.36, ALogP 2.29, HBA 6, HBD 2, PSA 113.39, QED 0.88
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)OC[C@@H]1F
InChIKey: ALKHFUPBQSAGMS-MAUKXSAKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 (43 to 454 residues) expressed in Escherichia coli BL21(DE3) using Biotin-epsilon-amino-n-capronic acid-SEVNLDAEFRHDSGC-Eu after 3 hrs by HTRF assay
Measurement: IC50 = 47.6 nM (pChEMBL 7.320000171661377)
Descriptors: MW 371.35, ALogP 2.24, HBA 6, HBD 2, PSA 113.39, QED 0.86
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)OC[C@H]1F
InChIKey: ALKHFUPBQSAGMS-CRAIPNDOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 (43 to 454 residues) expressed in Escherichia coli BL21(DE3) using Biotin-epsilon-amino-n-capronic acid-SEVNLDAEFRHDSGC-Eu after 3 hrs by HTRF assay
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 371.35, ALogP 2.24, HBA 6, HBD 2, PSA 113.39, QED 0.86
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)C[C@@H](C(F)(F)F)OC(N)=N1
InChIKey: MELQHVBGGSKVJQ-YJBOKZPZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 in HEK293 cells transfected with wild type APP assessed as reduction of amyloid beta40 level after 18 to 20 hrs by AlphaLISA technique
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 421.35, ALogP 3.23, HBA 6, HBD 2, PSA 113.39, QED 0.74
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)CCOC(N)=N1
InChIKey: HIFMUVLULGJLTJ-KRWDZBQOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhitbition Assay: 48.5 .mu.L of substrate peptide solution (Biotin-XSEVNLDAEFRHDSGC-Eu: X=.epsilon.-amino-n-capronic acid, Eu=Europium cryptate) was added to each well of 96-hole half-area plate (a black plate: Costar), and after addition of 0.5 .mu.l of the test compound (dissolved in N,N'-dimethyl formaldehyde) and 1 .mu.l of Recombinant human BACE1(R&D Systems), the reaction mixture was incubated at 30.degree. C. for 3 hours. The substrate peptide was synthesized by reacting Cryptate TBPCOOH mono SMP (CIS bio international) with Biotin-XSEVNLDAEFRHDSGC (Peptide Institute, Inc.). The final concentrations of the substrate peptide and Recombinant human BACE1 were adjusted to 18 nmol/L and 7.4 nmol/L, respectively, and the reaction was performed in sodium acetate buffer (50 mmol/L sodium acetate, pH 5.0, 0.008% Triton X-100).After the incubation for reaction, 50 .mu.l of 8.0 .mu.g/ml Streptavidin-XL665 (CIS bio international) dissolved in phosphate buffer.
Measurement: IC50 < 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 362.79, ALogP 3.08, HBA 5, HBD 2, PSA 89.6, QED 0.88
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)CCSC(N)=N1
InChIKey: VVZZZUNCWSTIOI-KRWDZBQOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 using biotin-XSEVNLDAEFRHDSGC-Eu as substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 378.86, ALogP 3.79, HBA 5, HBD 2, PSA 80.37, QED 0.85
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)OCC1(F)F
InChIKey: DVMUZHLUMHPCGZ-QGZVFWFLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 389.34, ALogP 2.54, HBA 6, HBD 2, PSA 113.39, QED 0.84
Compound (SMILES): C[C@H]1C2Cc3ccc(C(=O)NCCc4ccc(-c5ccncc5)cc4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: CHSJXCLVTANHOE-WTBOZYSNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]DAMGO from human kappa opioid receptor expressed in CHO cell membrane after 60 mins by liquid scintillation counting
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 479.67, ALogP 5.66, HBA 3, HBD 1, PSA 45.23, QED 0.48
Compound (SMILES): C[C@H]1C2Cc3ccc(C(=O)NCCc4ccc(-c5cccnc5)cc4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: IGZOVVQZHKLAFJ-WTBOZYSNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]DAMGO from human kappa opioid receptor expressed in CHO cell membrane after 60 mins by liquid scintillation counting
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 479.67, ALogP 5.66, HBA 3, HBD 1, PSA 45.23, QED 0.48
Compound (SMILES): C[C@H]1C2Cc3ccc(C(=O)NCCc4ccc(-c5ccccn5)cc4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: WHUMNYJAAHSBSQ-WTBOZYSNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]DAMGO from human kappa opioid receptor expressed in CHO cell membrane after 60 mins by liquid scintillation counting
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 479.67, ALogP 5.66, HBA 3, HBD 1, PSA 45.23, QED 0.48
Compound (SMILES): C[C@H]1C2Cc3ccc(C(=O)NCCc4ccc(-c5ccccc5)nc4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: VUDMJACUAGOBNX-WTBOZYSNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]DAMGO from human kappa opioid receptor expressed in CHO cell membrane after 60 mins by liquid scintillation counting
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 479.67, ALogP 5.66, HBA 3, HBD 1, PSA 45.23, QED 0.48
Compound (SMILES): C[C@H]1C2Cc3ccc(C(=O)NCCc4ccc(-c5ccccc5)cn4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: MJYXXZICLYPENA-WTBOZYSNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]DAMGO from human kappa opioid receptor expressed in CHO cell membrane after 60 mins by liquid scintillation counting
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 479.67, ALogP 5.66, HBA 3, HBD 1, PSA 45.23, QED 0.48
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(Br)c(-c2ccc(N=[N+]=[N-])cc2)[nH]1)C(C)C
InChIKey: MOMUFKSOCOPXAG-GJZGRUSLSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 = 80900 nM (pChEMBL 4.090000152587891)
Descriptors: MW 490.36, ALogP 4.83, HBA 5, HBD 2, PSA 136.08, QED 0.34
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)[nH]1)C(C)C
InChIKey: XFVVLCBORWIGHO-GOTSBHOMSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 = 82900 nM (pChEMBL 4.079999923706055)
Descriptors: MW 514.55, ALogP 5.81, HBA 4, HBD 2, PSA 87.32, QED 0.43
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(CO)cc3)cc2)[nH]1)C(C)C
InChIKey: AUTURIRJHQDRSI-ZEQRLZLVSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 = 56700 nM (pChEMBL 4.25)
Descriptors: MW 476.58, ALogP 4.28, HBA 5, HBD 3, PSA 107.55, QED 0.47
Compound (SMILES): CCC[C@H](C(=O)O)N1C(=O)[C@H](Cc2ccc(F)cc2)O[C@@H](c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1
InChIKey: BPTXICQAEGSTHS-ZJSPYRCASA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 in human SJSA1 cells assessed as upregulation of p21 transcript level after 7 hrs by qRT-PCR analysis in presence of 10% serum
Measurement: IC50 = 20700 nM (pChEMBL 4.679999828338623)
Descriptors: MW 530.42, ALogP 6.64, HBA 3, HBD 1, PSA 66.84, QED 0.35
Compound (SMILES): C=CC[C@@H]1O[C@@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(CC2CC2)C1=O
InChIKey: GYOAZTPSRBBAKY-BDTNDASRSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: HTRF3 Assay: This assay was run using the same conditions as the HTRF1 assay except that 20 uL of GST-hMDM2 was incubated with 1.0 ul of diluted compound.
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 416.35, ALogP 5.99, HBA 2, HBD 0, PSA 29.54, QED 0.54
Compound (SMILES): O=C(O)C[C@@H]1O[C@@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(CC2CC2)C1=O
InChIKey: PLSLYOZGYCPTIL-TYPHKJRUSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2-induced proliferation of human SJSA1 cells assessed as EdU incorporation by High content screening assay in presence of 10% serum
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 434.32, ALogP 4.89, HBA 3, HBD 1, PSA 66.84, QED 0.7
Compound (SMILES): O=C(O)C[C@H]1O[C@H](c2cccc(Cl)c2)[C@H](c2ccc(Cl)cc2)N(CC2CC2)C1=O
InChIKey: PLSLYOZGYCPTIL-HLAWJBBLSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Homogenous Time-Resolved Fluorescence Assay (HTRF1 Assay): The standard assay conditions for the in vitro HTRF assay consisted of a 50 ul total reaction volume in black 384-well Costar polypropylene plates in 1×PBS buffer pH 7.4, 1 mM DTT, 0.1% BSA, 2.5 nM GST-hMDM2 (aa 1-188), 5 nM biotinylated-p53 (aa 1-83), 1.8 nM SA-XLent (Cisbio; Bedford, Mass.), 0.6 nM anti-GST cryptate monoclonal antibody (Cisbio; Bedford, Mass.) and 200 mM KF. Amino acid residues 1-188 of human MDM2 were expressed as an amino-terminal glutathione-S-transferase (GST) fusion protein (GST-hMDM2) in Escherichia coli. Residues 1-83 of human p53 were expressed as an amino-terminal AviTag-TrxA-6×His fusion protein (biotinylated p53) in E. coli. Each protein was purified from cell paste by affinity chromatography.Specifically, 10 uL of GST-hMDM2 was incubated with 10 ul of diluted compound (various concentrations, serially diluted) in 10% DMSO for 20 minutes at room temperature. 20 uL of biotinylated-p53 was added to the GST-hMDM2+ compound mixture, and then incubated at room temperature for 60 min. 10 uL of detection buffer consisting of SA-XLent, anti-GST cryptate antibody and KF was added to GST-hMDM2, biotinylated-p53 and compound reaction and left at room temperature to reach equilibrium for >4 hrs. The final concentration of DMSO in the reaction was 2%. Time-resolved fluorescence readings were measured on a microplate multilabel reader. Percentage of inhibition was calculated relative to nutlin-3.
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 434.32, ALogP 4.89, HBA 3, HBD 1, PSA 66.84, QED 0.7
Compound (SMILES): CN1C(=O)[C@H](Cc2ccccc2)O[C@@H](c2ccc(Br)cc2)[C@H]1c1ccc(Br)cc1
InChIKey: YYVYIVSNIAMIER-ZRBLBEILSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of human recombinant GST-thrombin-MDM2 (1 to 188) expressed in Escherichia coli assessed as reduction of MDM2-p53 interaction incubated for 20 mins followed by p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 515.25, ALogP 6.09, HBA 2, HBD 0, PSA 29.54, QED 0.42
Compound (SMILES): CN1C(=O)[C@@H](Cc2ccccc2)O[C@H](c2ccc(Br)cc2)[C@@H]1c1ccc(Br)cc1
InChIKey: YYVYIVSNIAMIER-XPWALMASSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: HTRF3 Assay: This assay was run using the same conditions as the HTRF1 assay except that 20 uL of GST-hMDM2 was incubated with 1.0 ul of diluted compound.
Measurement: IC50 = 21900 nM (pChEMBL 4.659999847412109)
Descriptors: MW 515.25, ALogP 6.09, HBA 2, HBD 0, PSA 29.54, QED 0.42
Compound (SMILES): CC(C)(C)NC(=O)c1c[nH]c2ncc(-c3n[nH]c4ccc(OC(F)F)cc34)nc12
InChIKey: GLPNWSBFGKTKTK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of human recombinant truncated SYK (360 to 365 amino acid residues) using N-terminally biotinylated EPEGDYEEVLE peptide as substrate assessed as inhibition of [33P]-ATP incorporation incubated for 10 mins prior to substrate addition measured after 15 mins by scintillation counting
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 400.39, ALogP 3.63, HBA 5, HBD 3, PSA 108.58, QED 0.48
Compound (SMILES): CC(C)(C)NC(=O)c1c[nH]c2ncc(-c3n[nH]c4c(CO)cccc34)nc12
InChIKey: KQBJFWRJYGUZTQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of human recombinant truncated SYK (360 to 365 amino acid residues) using N-terminally biotinylated EPEGDYEEVLE peptide as substrate assessed as inhibition of [33P]-ATP incorporation incubated for 10 mins prior to substrate addition measured after 15 mins by scintillation counting
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 364.41, ALogP 2.52, HBA 5, HBD 4, PSA 119.58, QED 0.45
Compound (SMILES): CC(C)(C)NC(=O)c1c[nH]c2ncc(-c3n[nH]c4c(C(C)(C)O)cccc34)nc12
InChIKey: NLQOKMKYJKNJGC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human Ramos cells
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 392.46, ALogP 3.26, HBA 5, HBD 4, PSA 119.58, QED 0.43
Compound (SMILES): Cc1ccc2c(-c3cnc4[nH]cc(C(=O)NC5(C)CCNC5)c4n3)nn(C)c2c1
InChIKey: MNULNRKCIHEFMM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of human recombinant truncated SYK (360 to 365 amino acid residues) using N-terminally biotinylated EPEGDYEEVLE peptide as substrate assessed as inhibition of [33P]-ATP incorporation incubated for 10 mins prior to substrate addition measured after 15 mins by scintillation counting
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 389.46, ALogP 2.3, HBA 6, HBD 3, PSA 100.52, QED 0.5
Compound (SMILES): Cn1nc(-c2cnc3[nH]cc(C(=O)NC4COCC(N)C4)c3n2)c2ccc(F)cc21
InChIKey: SFPNGRVNEZGBGX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of human recombinant truncated SYK (360 to 365 amino acid residues) using N-terminally biotinylated EPEGDYEEVLE peptide as substrate assessed as inhibition of [33P]-ATP incorporation incubated for 10 mins prior to substrate addition measured after 15 mins by scintillation counting
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 409.43, ALogP 1.5, HBA 7, HBD 3, PSA 123.74, QED 0.47
Compound (SMILES): CCc1cc2c(c(C(F)(F)F)c1)C(=O)N(C)[C@H]1CNC[C@H]21.Cl
InChIKey: HIOJJTOXZJLZKX-IYJPBCIQSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-LSD from human recombinant 5-HT2B receptor expressed in HEK293E cells after 45 mins by scintillation counting analysis
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 298.31, ALogP 2.41, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): Cl.O=C1N[C@H]2CNC[C@@H]2c2cccc(C(F)(F)F)c21
InChIKey: UTJBWKFHAQHTJG-JXLXBRSFSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-LSD from human recombinant 5-HT2B receptor expressed in HEK293E cells after 45 mins by scintillation counting analysis
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 256.23, ALogP 1.5, HBA 2, HBD 2, PSA 41.13, QED 0.74
Compound (SMILES): Cl.O=C1N[C@@H]2CNC[C@H]2c2cccc(C(F)(F)F)c21
InChIKey: UTJBWKFHAQHTJG-DKXTVVGFSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at 5-HT2C receptor in HEK293E cells assessed as elevation of intracellular calcium level measured for 90 secs by FLIPR assay
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 256.23, ALogP 1.5, HBA 2, HBD 2, PSA 41.13, QED 0.74
Compound (SMILES): CN1C(=O)c2c(cccc2C(F)(F)F)[C@H]2CNC[C@@H]21.Cl
InChIKey: SGJOLVLEAQVGFB-SCYNACPDSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-LSD from human recombinant 5-HT2B receptor expressed in HEK293E cells after 45 mins by scintillation counting analysis
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 270.25, ALogP 1.85, HBA 2, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): Cl.O=C1N[C@H]2CNC[C@@H]2c2cccc(Cl)c21
InChIKey: QNXFKNOHBYRJEY-JXLXBRSFSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at 5-HT2B receptor in HEK293E cells assessed as elevation of intracellular calcium level measured for 90 secs by FLIPR assay
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 222.67, ALogP 1.14, HBA 2, HBD 2, PSA 41.13, QED 0.69
Compound (SMILES): Cc1cccc2c1C(=O)N[C@H]1CNC[C@H]21.Cl
InChIKey: CCFJJHFDZNFADQ-UXQCFNEQSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5-HT2C receptor expressed in HEK293E cells after 45 mins by scintillation counting analysis
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 202.26, ALogP 0.79, HBA 2, HBD 2, PSA 41.13, QED 0.65
Compound (SMILES): Cl.O=C1N[C@H]2CNC[C@@H]2c2ccccc21
InChIKey: QEYATYWUPMRWQP-UXQCFNEQSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at 5-HT2B receptor in HEK293E cells assessed as elevation of intracellular calcium level measured for 90 secs by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 188.23, ALogP 0.49, HBA 2, HBD 2, PSA 41.13, QED 0.62
Compound (SMILES): Cc1cc(Cl)c2c(c1)[C@H]1CNC[C@@H]1NC2=O.Cl
InChIKey: BUUCCZQTOWADCK-SCYNACPDSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5-HT2A receptor expressed in HEK293E cells after 45 mins by scintillation counting analysis
Measurement: Ki = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 236.7, ALogP 1.45, HBA 2, HBD 2, PSA 41.13, QED 0.72