lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCCCCN1CCN(C(=O)c2cc3c(cc2C)[nH]c(=O)c2cnn(C4CCC(F)(F)CC4)c23)C[C@@H]1C
InChIKey: WHBJTVHQIUCXKB-IBGZPJMESA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8QZV1
Assay: Inhibition Assay: The PDE9-inhibiting activity was measured by the following method. That is, to a buffer solution containing tris(hydroxymethyl)aminomethane-hydrochloric acid (40 mM, pH 8.0), magnesium chloride (5 mM), and 2-mercaptoethanol (4 mM) were added cGMP (1 μM) and 3H-cGMP (0.33 μCi/ml) to give a substrate buffer solution. A test substance solution and an enzyme solution which had been adjusted to an optimal concentration were added thereto to perform a reaction at 30° C. The enzyme reaction was stopped by the addition of Scintillation Proximity Assay (SPA) Beads (Perkin Elmer, USA) containing 5 mM 3-isobutyl-1-methylxanthine (IBMX). For the enzyme activity, the amount of 5′-GMP, which is a reaction degradation product bound to SPA beads, was measured with a TopCount microplate reader (Hewlett Packard, USA).
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 529.63, ALogP 4.51, HBA 6, HBD 1, PSA 83.46, QED 0.46
Compound (SMILES): COCCCCN1CCN(C(=O)c2cc3c(cc2C)[nH]c(=O)c2cnn(CC4CC4)c23)C[C@@H]1C
InChIKey: XFOWZRXFEJJNAF-SFHVURJKSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8QZV1
Assay: Inhibition Assay: The PDE9-inhibiting activity was measured by the following method. That is, to a buffer solution containing tris(hydroxymethyl)aminomethane-hydrochloric acid (40 mM, pH 8.0), magnesium chloride (5 mM), and 2-mercaptoethanol (4 mM) were added cGMP (1 μM) and 3H-cGMP (0.33 μCi/ml) to give a substrate buffer solution. A test substance solution and an enzyme solution which had been adjusted to an optimal concentration were added thereto to perform a reaction at 30° C. The enzyme reaction was stopped by the addition of Scintillation Proximity Assay (SPA) Beads (Perkin Elmer, USA) containing 5 mM 3-isobutyl-1-methylxanthine (IBMX). For the enzyme activity, the amount of 5′-GMP, which is a reaction degradation product bound to SPA beads, was measured with a TopCount microplate reader (Hewlett Packard, USA).
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 465.6, ALogP 3.17, HBA 6, HBD 1, PSA 83.46, QED 0.52
Compound (SMILES): Cc1cc2[nH]c(=O)c3cnn([C@H]4CCOC4)c3c2cc1C(=O)N1CCC(OCC2CC2)CC1
InChIKey: NCAQWMSPATWZIO-KRWDZBQOSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8QZV1
Assay: Inhibition Assay: The PDE9-inhibiting activity was measured by the following method. That is, to a buffer solution containing tris(hydroxymethyl)aminomethane-hydrochloric acid (40 mM, pH 8.0), magnesium chloride (5 mM), and 2-mercaptoethanol (4 mM) were added cGMP (1 μM) and 3H-cGMP (0.33 μCi/ml) to give a substrate buffer solution. A test substance solution and an enzyme solution which had been adjusted to an optimal concentration were added thereto to perform a reaction at 30° C. The enzyme reaction was stopped by the addition of Scintillation Proximity Assay (SPA) Beads (Perkin Elmer, USA) containing 5 mM 3-isobutyl-1-methylxanthine (IBMX). For the enzyme activity, the amount of 5′-GMP, which is a reaction degradation product bound to SPA beads, was measured with a TopCount microplate reader (Hewlett Packard, USA).
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 450.54, ALogP 3.18, HBA 6, HBD 1, PSA 89.45, QED 0.64
Compound (SMILES): CCCOC1CCN(C(=O)c2cc3c(cc2C)[nH]c(=O)c2cnn([C@H]4CCOC4)c23)CC1
InChIKey: LWYBOSUGGWJFLD-INIZCTEOSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8QZV1
Assay: Inhibition Assay: The PDE9-inhibiting activity was measured by the following method. That is, to a buffer solution containing tris(hydroxymethyl)aminomethane-hydrochloric acid (40 mM, pH 8.0), magnesium chloride (5 mM), and 2-mercaptoethanol (4 mM) were added cGMP (1 μM) and 3H-cGMP (0.33 μCi/ml) to give a substrate buffer solution. A test substance solution and an enzyme solution which had been adjusted to an optimal concentration were added thereto to perform a reaction at 30° C. The enzyme reaction was stopped by the addition of Scintillation Proximity Assay (SPA) Beads (Perkin Elmer, USA) containing 5 mM 3-isobutyl-1-methylxanthine (IBMX). For the enzyme activity, the amount of 5′-GMP, which is a reaction degradation product bound to SPA beads, was measured with a TopCount microplate reader (Hewlett Packard, USA).
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 438.53, ALogP 3.18, HBA 6, HBD 1, PSA 89.45, QED 0.66
Compound (SMILES): Cc1cc2[nH]c(=O)c3cnn([C@H]4CCOC4)c3c2cc1C(=O)N1CCN(CCCC(F)(F)F)CC1
InChIKey: BBQVHLCOFLCUIT-INIZCTEOSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8QZV1
Assay: Inhibition Assay: The PDE9-inhibiting activity was measured by the following method. That is, to a buffer solution containing tris(hydroxymethyl)aminomethane-hydrochloric acid (40 mM, pH 8.0), magnesium chloride (5 mM), and 2-mercaptoethanol (4 mM) were added cGMP (1 μM) and 3H-cGMP (0.33 μCi/ml) to give a substrate buffer solution. A test substance solution and an enzyme solution which had been adjusted to an optimal concentration were added thereto to perform a reaction at 30° C. The enzyme reaction was stopped by the addition of Scintillation Proximity Assay (SPA) Beads (Perkin Elmer, USA) containing 5 mM 3-isobutyl-1-methylxanthine (IBMX). For the enzyme activity, the amount of 5′-GMP, which is a reaction degradation product bound to SPA beads, was measured with a TopCount microplate reader (Hewlett Packard, USA).
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 491.51, ALogP 3.25, HBA 6, HBD 1, PSA 83.46, QED 0.59
Compound (SMILES): CCOCCC1CCN(C(=O)c2cc3c(cc2C)[nH]c(=O)c2cnn([C@H]4CCOC4)c23)CC1
InChIKey: NGODLPWNMQTOMA-SFHVURJKSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8QZV1
Assay: Inhibition Assay: The PDE9-inhibiting activity was measured by the following method. That is, to a buffer solution containing tris(hydroxymethyl)aminomethane-hydrochloric acid (40 mM, pH 8.0), magnesium chloride (5 mM), and 2-mercaptoethanol (4 mM) were added cGMP (1 μM) and 3H-cGMP (0.33 μCi/ml) to give a substrate buffer solution. A test substance solution and an enzyme solution which had been adjusted to an optimal concentration were added thereto to perform a reaction at 30° C. The enzyme reaction was stopped by the addition of Scintillation Proximity Assay (SPA) Beads (Perkin Elmer, USA) containing 5 mM 3-isobutyl-1-methylxanthine (IBMX). For the enzyme activity, the amount of 5′-GMP, which is a reaction degradation product bound to SPA beads, was measured with a TopCount microplate reader (Hewlett Packard, USA).
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 452.56, ALogP 3.43, HBA 6, HBD 1, PSA 89.45, QED 0.58
Compound (SMILES): Cc1cc2[nH]c(=O)c3cnn([C@H]4CCOC4)c3c2cc1C(=O)N1CCC(OC2CCC2)CC1
InChIKey: RLVTUHHGXPYWMK-INIZCTEOSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8QZV1
Assay: Inhibition Assay: The PDE9-inhibiting activity was measured by the following method. That is, to a buffer solution containing tris(hydroxymethyl)aminomethane-hydrochloric acid (40 mM, pH 8.0), magnesium chloride (5 mM), and 2-mercaptoethanol (4 mM) were added cGMP (1 μM) and 3H-cGMP (0.33 μCi/ml) to give a substrate buffer solution. A test substance solution and an enzyme solution which had been adjusted to an optimal concentration were added thereto to perform a reaction at 30° C. The enzyme reaction was stopped by the addition of Scintillation Proximity Assay (SPA) Beads (Perkin Elmer, USA) containing 5 mM 3-isobutyl-1-methylxanthine (IBMX). For the enzyme activity, the amount of 5′-GMP, which is a reaction degradation product bound to SPA beads, was measured with a TopCount microplate reader (Hewlett Packard, USA).
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 450.54, ALogP 3.32, HBA 6, HBD 1, PSA 89.45, QED 0.66
Compound (SMILES): Cc1cc2[nH]c(=O)c3cnn([C@H]4CCOC4)c3c2cc1C(=O)N1CCC(OCC(F)(F)F)CC1
InChIKey: OMMYIQLSGUVQDY-AWEZNQCLSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8QZV1
Assay: Inhibition Assay: The PDE9-inhibiting activity was measured by the following method. That is, to a buffer solution containing tris(hydroxymethyl)aminomethane-hydrochloric acid (40 mM, pH 8.0), magnesium chloride (5 mM), and 2-mercaptoethanol (4 mM) were added cGMP (1 μM) and 3H-cGMP (0.33 μCi/ml) to give a substrate buffer solution. A test substance solution and an enzyme solution which had been adjusted to an optimal concentration were added thereto to perform a reaction at 30° C. The enzyme reaction was stopped by the addition of Scintillation Proximity Assay (SPA) Beads (Perkin Elmer, USA) containing 5 mM 3-isobutyl-1-methylxanthine (IBMX). For the enzyme activity, the amount of 5′-GMP, which is a reaction degradation product bound to SPA beads, was measured with a TopCount microplate reader (Hewlett Packard, USA).
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 478.47, ALogP 3.33, HBA 6, HBD 1, PSA 89.45, QED 0.62
Compound (SMILES): COCCCCN1CCN(C(=O)c2cc3c(cc2C)[nH]c(=O)c2cnn(CC4CC(F)(F)C4)c23)C[C@@H]1C
InChIKey: OUPLZZKLBQZDKB-SFHVURJKSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8QZV1
Assay: Inhibition Assay: The PDE9-inhibiting activity was measured by the following method. That is, to a buffer solution containing tris(hydroxymethyl)aminomethane-hydrochloric acid (40 mM, pH 8.0), magnesium chloride (5 mM), and 2-mercaptoethanol (4 mM) were added cGMP (1 μM) and 3H-cGMP (0.33 μCi/ml) to give a substrate buffer solution. A test substance solution and an enzyme solution which had been adjusted to an optimal concentration were added thereto to perform a reaction at 30° C. The enzyme reaction was stopped by the addition of Scintillation Proximity Assay (SPA) Beads (Perkin Elmer, USA) containing 5 mM 3-isobutyl-1-methylxanthine (IBMX). For the enzyme activity, the amount of 5′-GMP, which is a reaction degradation product bound to SPA beads, was measured with a TopCount microplate reader (Hewlett Packard, USA).
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 515.61, ALogP 3.8, HBA 6, HBD 1, PSA 83.46, QED 0.46
Compound (SMILES): Cc1cc2[nH]c(=O)c3cnn(C4CCOCC4)c3c2cc1C(=O)N1CCN(CCC(F)(F)F)[C@@H](C)C1
InChIKey: IWTKQTWPBDOWMP-INIZCTEOSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8QZV1
Assay: Inhibition Assay: The PDE9-inhibiting activity was measured by the following method. That is, to a buffer solution containing tris(hydroxymethyl)aminomethane-hydrochloric acid (40 mM, pH 8.0), magnesium chloride (5 mM), and 2-mercaptoethanol (4 mM) were added cGMP (1 μM) and 3H-cGMP (0.33 μCi/ml) to give a substrate buffer solution. A test substance solution and an enzyme solution which had been adjusted to an optimal concentration were added thereto to perform a reaction at 30° C. The enzyme reaction was stopped by the addition of Scintillation Proximity Assay (SPA) Beads (Perkin Elmer, USA) containing 5 mM 3-isobutyl-1-methylxanthine (IBMX). For the enzyme activity, the amount of 5′-GMP, which is a reaction degradation product bound to SPA beads, was measured with a TopCount microplate reader (Hewlett Packard, USA).
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 505.54, ALogP 3.64, HBA 6, HBD 1, PSA 83.46, QED 0.59
Compound (SMILES): Cc1cc2[nH]c(=O)c3cnn(C4CCC(F)(F)CC4)c3c2cc1C(=O)N1CCN(CCC(F)(F)F)[C@@H](C)C1
InChIKey: OOALTPITXAHFOQ-INIZCTEOSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8QZV1
Assay: Inhibition Assay: The PDE9-inhibiting activity was measured by the following method. That is, to a buffer solution containing tris(hydroxymethyl)aminomethane-hydrochloric acid (40 mM, pH 8.0), magnesium chloride (5 mM), and 2-mercaptoethanol (4 mM) were added cGMP (1 μM) and 3H-cGMP (0.33 μCi/ml) to give a substrate buffer solution. A test substance solution and an enzyme solution which had been adjusted to an optimal concentration were added thereto to perform a reaction at 30° C. The enzyme reaction was stopped by the addition of Scintillation Proximity Assay (SPA) Beads (Perkin Elmer, USA) containing 5 mM 3-isobutyl-1-methylxanthine (IBMX). For the enzyme activity, the amount of 5′-GMP, which is a reaction degradation product bound to SPA beads, was measured with a TopCount microplate reader (Hewlett Packard, USA).
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 539.55, ALogP 5.04, HBA 5, HBD 1, PSA 74.23, QED 0.47
Compound (SMILES): Cc1cc2[nH]c(=O)c3cnn(CC4CC4)c3c2cc1C(=O)N1CCN(CCC(F)(F)F)[C@@H](C)C1
InChIKey: UKPGMUBNNLNLJD-HNNXBMFYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8QZV1
Assay: Inhibition Assay: The PDE9-inhibiting activity was measured by the following method. That is, to a buffer solution containing tris(hydroxymethyl)aminomethane-hydrochloric acid (40 mM, pH 8.0), magnesium chloride (5 mM), and 2-mercaptoethanol (4 mM) were added cGMP (1 μM) and 3H-cGMP (0.33 μCi/ml) to give a substrate buffer solution. A test substance solution and an enzyme solution which had been adjusted to an optimal concentration were added thereto to perform a reaction at 30° C. The enzyme reaction was stopped by the addition of Scintillation Proximity Assay (SPA) Beads (Perkin Elmer, USA) containing 5 mM 3-isobutyl-1-methylxanthine (IBMX). For the enzyme activity, the amount of 5′-GMP, which is a reaction degradation product bound to SPA beads, was measured with a TopCount microplate reader (Hewlett Packard, USA).
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 475.52, ALogP 3.69, HBA 5, HBD 1, PSA 74.23, QED 0.61
Compound (SMILES): Cc1cc2[nH]c(=O)c3cnn(CC4CCC4)c3c2cc1C(=O)N1CCN(CCC(F)(F)F)[C@@H](C)C1
InChIKey: NEARNAAHNFNEBZ-INIZCTEOSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8QZV1
Assay: Inhibition Assay: The PDE9-inhibiting activity was measured by the following method. That is, to a buffer solution containing tris(hydroxymethyl)aminomethane-hydrochloric acid (40 mM, pH 8.0), magnesium chloride (5 mM), and 2-mercaptoethanol (4 mM) were added cGMP (1 μM) and 3H-cGMP (0.33 μCi/ml) to give a substrate buffer solution. A test substance solution and an enzyme solution which had been adjusted to an optimal concentration were added thereto to perform a reaction at 30° C. The enzyme reaction was stopped by the addition of Scintillation Proximity Assay (SPA) Beads (Perkin Elmer, USA) containing 5 mM 3-isobutyl-1-methylxanthine (IBMX). For the enzyme activity, the amount of 5′-GMP, which is a reaction degradation product bound to SPA beads, was measured with a TopCount microplate reader (Hewlett Packard, USA).
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 489.54, ALogP 4.09, HBA 5, HBD 1, PSA 74.23, QED 0.59
Compound (SMILES): Cc1cc2[nH]c(=O)c3cnn(C4CCCC4)c3c2cc1C(=O)N1CCN(CCC(F)(F)F)[C@@H](C)C1
InChIKey: NYKMZNLSDYYBPH-INIZCTEOSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8QZV1
Assay: Inhibition Assay: The PDE9-inhibiting activity was measured by the following method. That is, to a buffer solution containing tris(hydroxymethyl)aminomethane-hydrochloric acid (40 mM, pH 8.0), magnesium chloride (5 mM), and 2-mercaptoethanol (4 mM) were added cGMP (1 μM) and 3H-cGMP (0.33 μCi/ml) to give a substrate buffer solution. A test substance solution and an enzyme solution which had been adjusted to an optimal concentration were added thereto to perform a reaction at 30° C. The enzyme reaction was stopped by the addition of Scintillation Proximity Assay (SPA) Beads (Perkin Elmer, USA) containing 5 mM 3-isobutyl-1-methylxanthine (IBMX). For the enzyme activity, the amount of 5′-GMP, which is a reaction degradation product bound to SPA beads, was measured with a TopCount microplate reader (Hewlett Packard, USA).
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 489.54, ALogP 4.4, HBA 5, HBD 1, PSA 74.23, QED 0.59
Compound (SMILES): Cc1ccc(OC2CCN(C(=O)c3cc4c(cc3C)[nH]c(=O)c3cnn(C5CCN(C)CC5)c34)CC2)nc1
InChIKey: FRZLNLJCGOPEID-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8QZV1
Assay: Inhibition Assay: The PDE9-inhibiting activity was measured by the following method. That is, to a buffer solution containing tris(hydroxymethyl)aminomethane-hydrochloric acid (40 mM, pH 8.0), magnesium chloride (5 mM), and 2-mercaptoethanol (4 mM) were added cGMP (1 μM) and 3H-cGMP (0.33 μCi/ml) to give a substrate buffer solution. A test substance solution and an enzyme solution which had been adjusted to an optimal concentration were added thereto to perform a reaction at 30° C. The enzyme reaction was stopped by the addition of Scintillation Proximity Assay (SPA) Beads (Perkin Elmer, USA) containing 5 mM 3-isobutyl-1-methylxanthine (IBMX). For the enzyme activity, the amount of 5′-GMP, which is a reaction degradation product bound to SPA beads, was measured with a TopCount microplate reader (Hewlett Packard, USA).
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 514.63, ALogP 3.84, HBA 7, HBD 1, PSA 96.35, QED 0.44
Compound (SMILES): CCN1CCN(C(=O)c2cc3c(cc2C)[nH]c(=O)c2cnn(C4CCN(C)CC4)c23)C[C@@H]1c1ccccc1
InChIKey: DHLRFIVAMVEFBF-HHHXNRCGSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8QZV1
Assay: Inhibition Assay: The PDE9-inhibiting activity was measured by the following method. That is, to a buffer solution containing tris(hydroxymethyl)aminomethane-hydrochloric acid (40 mM, pH 8.0), magnesium chloride (5 mM), and 2-mercaptoethanol (4 mM) were added cGMP (1 μM) and 3H-cGMP (0.33 μCi/ml) to give a substrate buffer solution. A test substance solution and an enzyme solution which had been adjusted to an optimal concentration were added thereto to perform a reaction at 30° C. The enzyme reaction was stopped by the addition of Scintillation Proximity Assay (SPA) Beads (Perkin Elmer, USA) containing 5 mM 3-isobutyl-1-methylxanthine (IBMX). For the enzyme activity, the amount of 5′-GMP, which is a reaction degradation product bound to SPA beads, was measured with a TopCount microplate reader (Hewlett Packard, USA).
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 512.66, ALogP 3.97, HBA 6, HBD 1, PSA 77.47, QED 0.45
Compound (SMILES): Cc1cc2[nH]c(=O)c3cnn(C4CCOCC4)c3c2cc1C(=O)N1CCC(COC2CC2)CC1
InChIKey: PAVKCQNKXOGYRR-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8QZV1
Assay: Inhibition Assay: The PDE9-inhibiting activity was measured by the following method. That is, to a buffer solution containing tris(hydroxymethyl)aminomethane-hydrochloric acid (40 mM, pH 8.0), magnesium chloride (5 mM), and 2-mercaptoethanol (4 mM) were added cGMP (1 μM) and 3H-cGMP (0.33 μCi/ml) to give a substrate buffer solution. A test substance solution and an enzyme solution which had been adjusted to an optimal concentration were added thereto to perform a reaction at 30° C. The enzyme reaction was stopped by the addition of Scintillation Proximity Assay (SPA) Beads (Perkin Elmer, USA) containing 5 mM 3-isobutyl-1-methylxanthine (IBMX). For the enzyme activity, the amount of 5′-GMP, which is a reaction degradation product bound to SPA beads, was measured with a TopCount microplate reader (Hewlett Packard, USA).
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 464.57, ALogP 3.57, HBA 6, HBD 1, PSA 89.45, QED 0.62
Compound (SMILES): Cc1cc2[nH]c(=O)c3cnn([C@H]4CCOC4)c3c2cc1C(=O)N1CCC(OC2CC2)CC1
InChIKey: DUPHHUHDJGUIAV-HNNXBMFYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8QZV1
Assay: Inhibition Assay: The PDE9-inhibiting activity was measured by the following method. That is, to a buffer solution containing tris(hydroxymethyl)aminomethane-hydrochloric acid (40 mM, pH 8.0), magnesium chloride (5 mM), and 2-mercaptoethanol (4 mM) were added cGMP (1 μM) and 3H-cGMP (0.33 μCi/ml) to give a substrate buffer solution. A test substance solution and an enzyme solution which had been adjusted to an optimal concentration were added thereto to perform a reaction at 30° C. The enzyme reaction was stopped by the addition of Scintillation Proximity Assay (SPA) Beads (Perkin Elmer, USA) containing 5 mM 3-isobutyl-1-methylxanthine (IBMX). For the enzyme activity, the amount of 5′-GMP, which is a reaction degradation product bound to SPA beads, was measured with a TopCount microplate reader (Hewlett Packard, USA).
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 436.51, ALogP 2.93, HBA 6, HBD 1, PSA 89.45, QED 0.68
Compound (SMILES): Cc1cc2[nH]c(=O)c3cnn([C@H]4CCOC4)c3c2cc1C(=O)N1CCN(CCCOC(F)(F)F)CC1
InChIKey: KEBDWLITPRZZFP-INIZCTEOSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8QZV1
Assay: Inhibition Assay: The PDE9-inhibiting activity was measured by the following method. That is, to a buffer solution containing tris(hydroxymethyl)aminomethane-hydrochloric acid (40 mM, pH 8.0), magnesium chloride (5 mM), and 2-mercaptoethanol (4 mM) were added cGMP (1 μM) and 3H-cGMP (0.33 μCi/ml) to give a substrate buffer solution. A test substance solution and an enzyme solution which had been adjusted to an optimal concentration were added thereto to perform a reaction at 30° C. The enzyme reaction was stopped by the addition of Scintillation Proximity Assay (SPA) Beads (Perkin Elmer, USA) containing 5 mM 3-isobutyl-1-methylxanthine (IBMX). For the enzyme activity, the amount of 5′-GMP, which is a reaction degradation product bound to SPA beads, was measured with a TopCount microplate reader (Hewlett Packard, USA).
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 507.51, ALogP 2.83, HBA 7, HBD 1, PSA 92.69, QED 0.52
Compound (SMILES): Cc1cc2[nH]c(=O)c3cnn([C@H]4CCOC4)c3c2cc1C(=O)N1CCC(OC[C@@H](C)F)CC1
InChIKey: NBIDPPNVCFEPLC-CVEARBPZSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8QZV1
Assay: Inhibition Assay: The PDE9-inhibiting activity was measured by the following method. That is, to a buffer solution containing tris(hydroxymethyl)aminomethane-hydrochloric acid (40 mM, pH 8.0), magnesium chloride (5 mM), and 2-mercaptoethanol (4 mM) were added cGMP (1 μM) and 3H-cGMP (0.33 μCi/ml) to give a substrate buffer solution. A test substance solution and an enzyme solution which had been adjusted to an optimal concentration were added thereto to perform a reaction at 30° C. The enzyme reaction was stopped by the addition of Scintillation Proximity Assay (SPA) Beads (Perkin Elmer, USA) containing 5 mM 3-isobutyl-1-methylxanthine (IBMX). For the enzyme activity, the amount of 5′-GMP, which is a reaction degradation product bound to SPA beads, was measured with a TopCount microplate reader (Hewlett Packard, USA).
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 456.52, ALogP 3.13, HBA 6, HBD 1, PSA 89.45, QED 0.64
Compound (SMILES): Cc1cc2[nH]c(=O)c3cnn(C4CCOCC4)c3c2cc1C(=O)N1CCC(O)(C(F)(F)F)CC1
InChIKey: HJJDQDPZPWVSFF-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8QZV1
Assay: Inhibition Assay: The PDE9-inhibiting activity was measured by the following method. That is, to a buffer solution containing tris(hydroxymethyl)aminomethane-hydrochloric acid (40 mM, pH 8.0), magnesium chloride (5 mM), and 2-mercaptoethanol (4 mM) were added cGMP (1 μM) and 3H-cGMP (0.33 μCi/ml) to give a substrate buffer solution. A test substance solution and an enzyme solution which had been adjusted to an optimal concentration were added thereto to perform a reaction at 30° C. The enzyme reaction was stopped by the addition of Scintillation Proximity Assay (SPA) Beads (Perkin Elmer, USA) containing 5 mM 3-isobutyl-1-methylxanthine (IBMX). For the enzyme activity, the amount of 5′-GMP, which is a reaction degradation product bound to SPA beads, was measured with a TopCount microplate reader (Hewlett Packard, USA).
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 478.47, ALogP 3.07, HBA 6, HBD 2, PSA 100.45, QED 0.59
Compound (SMILES): Cc1cc2[nH]c(=O)c3cnn(C4CCOCC4)c3c2cc1C(=O)N1CCC2(CC1)COc1ccccc12
InChIKey: XWGHZCZDXDHBNV-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8QZV1
Assay: Inhibition Assay: The PDE9-inhibiting activity was measured by the following method. That is, to a buffer solution containing tris(hydroxymethyl)aminomethane-hydrochloric acid (40 mM, pH 8.0), magnesium chloride (5 mM), and 2-mercaptoethanol (4 mM) were added cGMP (1 μM) and 3H-cGMP (0.33 μCi/ml) to give a substrate buffer solution. A test substance solution and an enzyme solution which had been adjusted to an optimal concentration were added thereto to perform a reaction at 30° C. The enzyme reaction was stopped by the addition of Scintillation Proximity Assay (SPA) Beads (Perkin Elmer, USA) containing 5 mM 3-isobutyl-1-methylxanthine (IBMX). For the enzyme activity, the amount of 5′-GMP, which is a reaction degradation product bound to SPA beads, was measured with a TopCount microplate reader (Hewlett Packard, USA).
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 498.58, ALogP 4.1, HBA 6, HBD 1, PSA 89.45, QED 0.45
Compound (SMILES): Cc1cc2[nH]c(=O)c3cnn(C4CCOCC4)c3c2cc1C(=O)N1CCN(CC(F)(F)F)CC1
InChIKey: QWFATCYZZRGFIU-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8QZV1
Assay: Inhibition Assay: The PDE9-inhibiting activity was measured by the following method. That is, to a buffer solution containing tris(hydroxymethyl)aminomethane-hydrochloric acid (40 mM, pH 8.0), magnesium chloride (5 mM), and 2-mercaptoethanol (4 mM) were added cGMP (1 μM) and 3H-cGMP (0.33 μCi/ml) to give a substrate buffer solution. A test substance solution and an enzyme solution which had been adjusted to an optimal concentration were added thereto to perform a reaction at 30° C. The enzyme reaction was stopped by the addition of Scintillation Proximity Assay (SPA) Beads (Perkin Elmer, USA) containing 5 mM 3-isobutyl-1-methylxanthine (IBMX). For the enzyme activity, the amount of 5′-GMP, which is a reaction degradation product bound to SPA beads, was measured with a TopCount microplate reader (Hewlett Packard, USA).
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 477.49, ALogP 2.86, HBA 6, HBD 1, PSA 83.46, QED 0.63
Compound (SMILES): COCCCN1CCN(C(=O)c2cc3c(cc2C)[nH]c(=O)c2cnn(C4CCC(F)(F)CC4)c23)C[C@@H]1C
InChIKey: JAONZPKISSEURV-SFHVURJKSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8QZV1
Assay: Inhibition Assay: The PDE9-inhibiting activity was measured by the following method. That is, to a buffer solution containing tris(hydroxymethyl)aminomethane-hydrochloric acid (40 mM, pH 8.0), magnesium chloride (5 mM), and 2-mercaptoethanol (4 mM) were added cGMP (1 μM) and 3H-cGMP (0.33 μCi/ml) to give a substrate buffer solution. A test substance solution and an enzyme solution which had been adjusted to an optimal concentration were added thereto to perform a reaction at 30° C. The enzyme reaction was stopped by the addition of Scintillation Proximity Assay (SPA) Beads (Perkin Elmer, USA) containing 5 mM 3-isobutyl-1-methylxanthine (IBMX). For the enzyme activity, the amount of 5′-GMP, which is a reaction degradation product bound to SPA beads, was measured with a TopCount microplate reader (Hewlett Packard, USA).
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 515.61, ALogP 4.12, HBA 6, HBD 1, PSA 83.46, QED 0.5
Compound (SMILES): COCCCN1CCN(C(=O)c2cc3c(cc2C)[nH]c(=O)c2cnn(CC4CC4)c23)C[C@@H]1C
InChIKey: KMBUEHAGOPXACZ-KRWDZBQOSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8QZV1
Assay: Inhibition Assay: The PDE9-inhibiting activity was measured by the following method. That is, to a buffer solution containing tris(hydroxymethyl)aminomethane-hydrochloric acid (40 mM, pH 8.0), magnesium chloride (5 mM), and 2-mercaptoethanol (4 mM) were added cGMP (1 μM) and 3H-cGMP (0.33 μCi/ml) to give a substrate buffer solution. A test substance solution and an enzyme solution which had been adjusted to an optimal concentration were added thereto to perform a reaction at 30° C. The enzyme reaction was stopped by the addition of Scintillation Proximity Assay (SPA) Beads (Perkin Elmer, USA) containing 5 mM 3-isobutyl-1-methylxanthine (IBMX). For the enzyme activity, the amount of 5′-GMP, which is a reaction degradation product bound to SPA beads, was measured with a TopCount microplate reader (Hewlett Packard, USA).
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 451.57, ALogP 2.78, HBA 6, HBD 1, PSA 83.46, QED 0.56
Compound (SMILES): COCCCN1CCN(C(=O)c2cc3c(cc2C)[nH]c(=O)c2cnn(CC4CCC4)c23)C[C@@H]1C
InChIKey: HQWNFPJNIHUCAO-SFHVURJKSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8QZV1
Assay: Inhibition Assay: The PDE9-inhibiting activity was measured by the following method. That is, to a buffer solution containing tris(hydroxymethyl)aminomethane-hydrochloric acid (40 mM, pH 8.0), magnesium chloride (5 mM), and 2-mercaptoethanol (4 mM) were added cGMP (1 μM) and 3H-cGMP (0.33 μCi/ml) to give a substrate buffer solution. A test substance solution and an enzyme solution which had been adjusted to an optimal concentration were added thereto to perform a reaction at 30° C. The enzyme reaction was stopped by the addition of Scintillation Proximity Assay (SPA) Beads (Perkin Elmer, USA) containing 5 mM 3-isobutyl-1-methylxanthine (IBMX). For the enzyme activity, the amount of 5′-GMP, which is a reaction degradation product bound to SPA beads, was measured with a TopCount microplate reader (Hewlett Packard, USA).
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 465.6, ALogP 3.17, HBA 6, HBD 1, PSA 83.46, QED 0.54
Compound (SMILES): COCCCN1CCN(C(=O)c2cc3c(cc2C)[nH]c(=O)c2cnn(C4CCCC4)c23)C[C@@H]1C
InChIKey: OJYMQXNYCGSHFL-SFHVURJKSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8QZV1
Assay: Inhibition Assay: The PDE9-inhibiting activity was measured by the following method. That is, to a buffer solution containing tris(hydroxymethyl)aminomethane-hydrochloric acid (40 mM, pH 8.0), magnesium chloride (5 mM), and 2-mercaptoethanol (4 mM) were added cGMP (1 μM) and 3H-cGMP (0.33 μCi/ml) to give a substrate buffer solution. A test substance solution and an enzyme solution which had been adjusted to an optimal concentration were added thereto to perform a reaction at 30° C. The enzyme reaction was stopped by the addition of Scintillation Proximity Assay (SPA) Beads (Perkin Elmer, USA) containing 5 mM 3-isobutyl-1-methylxanthine (IBMX). For the enzyme activity, the amount of 5′-GMP, which is a reaction degradation product bound to SPA beads, was measured with a TopCount microplate reader (Hewlett Packard, USA).
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 465.6, ALogP 3.48, HBA 6, HBD 1, PSA 83.46, QED 0.56
Compound (SMILES): CCOCCCCN1CCN(C(=O)c2cc3c(cc2C)[nH]c(=O)c2cnn([C@H]4CCOC4)c23)CC1
InChIKey: VPPFWFXHAMNFQF-IBGZPJMESA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8QZV1
Assay: Inhibition Assay: The PDE9-inhibiting activity was measured by the following method. That is, to a buffer solution containing tris(hydroxymethyl)aminomethane-hydrochloric acid (40 mM, pH 8.0), magnesium chloride (5 mM), and 2-mercaptoethanol (4 mM) were added cGMP (1 μM) and 3H-cGMP (0.33 μCi/ml) to give a substrate buffer solution. A test substance solution and an enzyme solution which had been adjusted to an optimal concentration were added thereto to perform a reaction at 30° C. The enzyme reaction was stopped by the addition of Scintillation Proximity Assay (SPA) Beads (Perkin Elmer, USA) containing 5 mM 3-isobutyl-1-methylxanthine (IBMX). For the enzyme activity, the amount of 5′-GMP, which is a reaction degradation product bound to SPA beads, was measured with a TopCount microplate reader (Hewlett Packard, USA).
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 481.6, ALogP 2.72, HBA 7, HBD 1, PSA 92.69, QED 0.5
Compound (SMILES): COCCC1CCN(C(=O)c2cc3c(cc2C)[nH]c(=O)c2cnn([C@H]4CCOC4)c23)CC1
InChIKey: UMIQYRZUIYRXSP-KRWDZBQOSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8QZV1
Assay: Inhibition Assay: The PDE9-inhibiting activity was measured by the following method. That is, to a buffer solution containing tris(hydroxymethyl)aminomethane-hydrochloric acid (40 mM, pH 8.0), magnesium chloride (5 mM), and 2-mercaptoethanol (4 mM) were added cGMP (1 μM) and 3H-cGMP (0.33 μCi/ml) to give a substrate buffer solution. A test substance solution and an enzyme solution which had been adjusted to an optimal concentration were added thereto to perform a reaction at 30° C. The enzyme reaction was stopped by the addition of Scintillation Proximity Assay (SPA) Beads (Perkin Elmer, USA) containing 5 mM 3-isobutyl-1-methylxanthine (IBMX). For the enzyme activity, the amount of 5′-GMP, which is a reaction degradation product bound to SPA beads, was measured with a TopCount microplate reader (Hewlett Packard, USA).
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 438.53, ALogP 3.04, HBA 6, HBD 1, PSA 89.45, QED 0.66
Compound (SMILES): CSc1nn(-c2ccccc2)c2cc(C(=O)N3ONc4ccccc43)ccc12
InChIKey: AOSAVWYXUWAWOF-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8QZV1
Assay: Inhibition Assay: The PDE9-inhibiting activity was measured by the following method. That is, to a buffer solution containing tris(hydroxymethyl)aminomethane-hydrochloric acid (40 mM, pH 8.0), magnesium chloride (5 mM), and 2-mercaptoethanol (4 mM) were added cGMP (1 μM) and 3H-cGMP (0.33 μCi/ml) to give a substrate buffer solution. A test substance solution and an enzyme solution which had been adjusted to an optimal concentration were added thereto to perform a reaction at 30° C. The enzyme reaction was stopped by the addition of Scintillation Proximity Assay (SPA) Beads (Perkin Elmer, USA) containing 5 mM 3-isobutyl-1-methylxanthine (IBMX). For the enzyme activity, the amount of 5′-GMP, which is a reaction degradation product bound to SPA beads, was measured with a TopCount microplate reader (Hewlett Packard, USA).
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.45, ALogP 4.67, HBA 6, HBD 1, PSA 59.39, QED 0.52
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCN(C(=O)CO)CC3)c(F)c2)C(=O)O1)c1ccc(Cl)s1
InChIKey: LSMJWDIHLCYVFL-AWEZNQCLSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Enzyme Inhibition Assay: The enzymatic activity of human factor Xa (FXa) was measured using the conversion of a chromogenic substrate specific for FXa. Factor Xa cleaves p-nitroaniline from the chromogenic substrate. The determinations were carried out in microtitre plates as follows.The test substances, in various concentrations, were dissolved in DMSO and incubated at 25 C. with human FXa (0.5 nmol/l dissolved in 50 mmol/l of tris buffer [C,C,C-tris(hydroxymethyl)-aminomethane], 150 mmol/l of NaCl, 0.1% BSA (bovine serum albumin), pH=8.3) for 10 minutes. Pure DMSO was used as control. The chromogenic substrate (150 umol 11 of Pefachrome FXa from Pentapharm) was then added. After an incubation time of 20 minutes at 25 C., the extinction at 405 nm was determined.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 496.95, ALogP 1.94, HBA 7, HBD 2, PSA 102.42, QED 0.63
Compound (SMILES): CC1Oc2cc(N3C[C@H](CNC(=O)c4ccc(Cl)s4)OC3=O)ccc2N(C)C1=O
InChIKey: KJHJENBNBAVKDZ-KFJBMODSSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Enzyme Inhibition Assay: The enzymatic activity of human factor Xa (FXa) was measured using the conversion of a chromogenic substrate specific for FXa. Factor Xa cleaves p-nitroaniline from the chromogenic substrate. The determinations were carried out in microtitre plates as follows.The test substances, in various concentrations, were dissolved in DMSO and incubated at 25 C. with human FXa (0.5 nmol/l dissolved in 50 mmol/l of tris buffer [C,C,C-tris(hydroxymethyl)-aminomethane], 150 mmol/l of NaCl, 0.1% BSA (bovine serum albumin), pH=8.3) for 10 minutes. Pure DMSO was used as control. The chromogenic substrate (150 umol 11 of Pefachrome FXa from Pentapharm) was then added. After an incubation time of 20 minutes at 25 C., the extinction at 405 nm was determined.
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 435.89, ALogP 2.9, HBA 6, HBD 1, PSA 88.18, QED 0.8
Compound (SMILES): CN1C(=O)COc2cc(N3C[C@H](CNC(=O)c4ccc(Cl)s4)OC3=O)ccc21
InChIKey: ZOJJEZDOSBSXLZ-NSHDSACASA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Enzyme Inhibition Assay: The enzymatic activity of human factor Xa (FXa) was measured using the conversion of a chromogenic substrate specific for FXa. Factor Xa cleaves p-nitroaniline from the chromogenic substrate. The determinations were carried out in microtitre plates as follows.The test substances, in various concentrations, were dissolved in DMSO and incubated at 25 C. with human FXa (0.5 nmol/l dissolved in 50 mmol/l of tris buffer [C,C,C-tris(hydroxymethyl)-aminomethane], 150 mmol/l of NaCl, 0.1% BSA (bovine serum albumin), pH=8.3) for 10 minutes. Pure DMSO was used as control. The chromogenic substrate (150 umol 11 of Pefachrome FXa from Pentapharm) was then added. After an incubation time of 20 minutes at 25 C., the extinction at 405 nm was determined.
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 421.86, ALogP 2.51, HBA 6, HBD 1, PSA 88.18, QED 0.82
Compound (SMILES): NC1CCN(c2ccc(N3C[C@H](CNC(=O)c4ccc(Cl)s4)OC3=O)cn2)C1
InChIKey: VKDLWAZJLCBNGK-YUZLPWPTSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Enzyme Inhibition Assay: The enzymatic activity of human factor Xa (FXa) was measured using the conversion of a chromogenic substrate specific for FXa. Factor Xa cleaves p-nitroaniline from the chromogenic substrate. The determinations were carried out in microtitre plates as follows.The test substances, in various concentrations, were dissolved in DMSO and incubated at 25 C. with human FXa (0.5 nmol/l dissolved in 50 mmol/l of tris buffer [C,C,C-tris(hydroxymethyl)-aminomethane], 150 mmol/l of NaCl, 0.1% BSA (bovine serum albumin), pH=8.3) for 10 minutes. Pure DMSO was used as control. The chromogenic substrate (150 umol 11 of Pefachrome FXa from Pentapharm) was then added. After an incubation time of 20 minutes at 25 C., the extinction at 405 nm was determined.
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 421.91, ALogP 2.09, HBA 7, HBD 2, PSA 100.79, QED 0.77
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc3c(c2)OCc2nccn2-3)C(=O)O1)c1ccc(Cl)s1
InChIKey: IVDILMMHQWFRRE-LBPRGKRZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Enzyme Inhibition Assay: The enzymatic activity of human factor Xa (FXa) was measured using the conversion of a chromogenic substrate specific for FXa. Factor Xa cleaves p-nitroaniline from the chromogenic substrate. The determinations were carried out in microtitre plates as follows.The test substances, in various concentrations, were dissolved in DMSO and incubated at 25 C. with human FXa (0.5 nmol/l dissolved in 50 mmol/l of tris buffer [C,C,C-tris(hydroxymethyl)-aminomethane], 150 mmol/l of NaCl, 0.1% BSA (bovine serum albumin), pH=8.3) for 10 minutes. Pure DMSO was used as control. The chromogenic substrate (150 umol 11 of Pefachrome FXa from Pentapharm) was then added. After an incubation time of 20 minutes at 25 C., the extinction at 405 nm was determined.
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 430.87, ALogP 3.23, HBA 7, HBD 1, PSA 85.69, QED 0.69
Compound (SMILES): N#Cc1cc(N2C[C@H](CNC(=O)c3ccc(Cl)s3)OC2=O)ccc1N1CCCC1
InChIKey: UEMHJTMVMPPAJL-HNNXBMFYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Enzyme Inhibition Assay: The enzymatic activity of human factor Xa (FXa) was measured using the conversion of a chromogenic substrate specific for FXa. Factor Xa cleaves p-nitroaniline from the chromogenic substrate. The determinations were carried out in microtitre plates as follows.The test substances, in various concentrations, were dissolved in DMSO and incubated at 25 C. with human FXa (0.5 nmol/l dissolved in 50 mmol/l of tris buffer [C,C,C-tris(hydroxymethyl)-aminomethane], 150 mmol/l of NaCl, 0.1% BSA (bovine serum albumin), pH=8.3) for 10 minutes. Pure DMSO was used as control. The chromogenic substrate (150 umol 11 of Pefachrome FXa from Pentapharm) was then added. After an incubation time of 20 minutes at 25 C., the extinction at 405 nm was determined.
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 430.92, ALogP 3.63, HBA 6, HBD 1, PSA 85.67, QED 0.78
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCOC3=O)cc2)C(=O)O1)c1ccc(Cl)s1
InChIKey: JFBDEZAXUXVNID-ZDUSSCGKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Enzyme Inhibition Assay: The enzymatic activity of human factor Xa (FXa) was measured using the conversion of a chromogenic substrate specific for FXa. Factor Xa cleaves p-nitroaniline from the chromogenic substrate. The determinations were carried out in microtitre plates as follows.The test substances, in various concentrations, were dissolved in DMSO and incubated at 25 C. with human FXa (0.5 nmol/l dissolved in 50 mmol/l of tris buffer [C,C,C-tris(hydroxymethyl)-aminomethane], 150 mmol/l of NaCl, 0.1% BSA (bovine serum albumin), pH=8.3) for 10 minutes. Pure DMSO was used as control. The chromogenic substrate (150 umol 11 of Pefachrome FXa from Pentapharm) was then added. After an incubation time of 20 minutes at 25 C., the extinction at 405 nm was determined.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 421.86, ALogP 3.11, HBA 6, HBD 1, PSA 88.18, QED 0.8
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCCC3=O)cc2)C(=O)O1)c1ccc(Br)s1
InChIKey: ODBNMTFTNNWNCT-AWEZNQCLSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Enzyme Inhibition Assay: The enzymatic activity of human factor Xa (FXa) was measured using the conversion of a chromogenic substrate specific for FXa. Factor Xa cleaves p-nitroaniline from the chromogenic substrate. The determinations were carried out in microtitre plates as follows.The test substances, in various concentrations, were dissolved in DMSO and incubated at 25 C. with human FXa (0.5 nmol/l dissolved in 50 mmol/l of tris buffer [C,C,C-tris(hydroxymethyl)-aminomethane], 150 mmol/l of NaCl, 0.1% BSA (bovine serum albumin), pH=8.3) for 10 minutes. Pure DMSO was used as control. The chromogenic substrate (150 umol 11 of Pefachrome FXa from Pentapharm) was then added. After an incubation time of 20 minutes at 25 C., the extinction at 405 nm was determined.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 464.34, ALogP 3.39, HBA 5, HBD 1, PSA 78.95, QED 0.74
Compound (SMILES): Cc1ccc(C(=O)NC[C@H]2CN(c3ccc(N4CCCC4=O)cc3)C(=O)O2)s1
InChIKey: JDZMFDDYWDYSSV-INIZCTEOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Enzyme Inhibition Assay: The enzymatic activity of human factor Xa (FXa) was measured using the conversion of a chromogenic substrate specific for FXa. Factor Xa cleaves p-nitroaniline from the chromogenic substrate. The determinations were carried out in microtitre plates as follows.The test substances, in various concentrations, were dissolved in DMSO and incubated at 25 C. with human FXa (0.5 nmol/l dissolved in 50 mmol/l of tris buffer [C,C,C-tris(hydroxymethyl)-aminomethane], 150 mmol/l of NaCl, 0.1% BSA (bovine serum albumin), pH=8.3) for 10 minutes. Pure DMSO was used as control. The chromogenic substrate (150 umol 11 of Pefachrome FXa from Pentapharm) was then added. After an incubation time of 20 minutes at 25 C., the extinction at 405 nm was determined.
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 399.47, ALogP 2.94, HBA 5, HBD 1, PSA 78.95, QED 0.84
Compound (SMILES): NC1CCN(c2ccc(N3CC(CNC(=O)c4ccc(Cl)s4)OC3=O)cc2F)C1
InChIKey: CHWLKSLEUUHXEB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Enzyme Inhibition Assay: The enzymatic activity of human factor Xa (FXa) was measured using the conversion of a chromogenic substrate specific for FXa. Factor Xa cleaves p-nitroaniline from the chromogenic substrate. The determinations were carried out in microtitre plates as follows.The test substances, in various concentrations, were dissolved in DMSO and incubated at 25 C. with human FXa (0.5 nmol/l dissolved in 50 mmol/l of tris buffer [C,C,C-tris(hydroxymethyl)-aminomethane], 150 mmol/l of NaCl, 0.1% BSA (bovine serum albumin), pH=8.3) for 10 minutes. Pure DMSO was used as control. The chromogenic substrate (150 umol 11 of Pefachrome FXa from Pentapharm) was then added. After an incubation time of 20 minutes at 25 C., the extinction at 405 nm was determined.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 438.91, ALogP 2.83, HBA 6, HBD 2, PSA 87.9, QED 0.75
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)c(F)c2)C(=O)O1)c1ccc(Br)s1
InChIKey: AVDMAGXTFXQPIZ-LBPRGKRZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Enzyme Inhibition Assay: The enzymatic activity of human factor Xa (FXa) was measured using the conversion of a chromogenic substrate specific for FXa. Factor Xa cleaves p-nitroaniline from the chromogenic substrate. The determinations were carried out in microtitre plates as follows.The test substances, in various concentrations, were dissolved in DMSO and incubated at 25 C. with human FXa (0.5 nmol/l dissolved in 50 mmol/l of tris buffer [C,C,C-tris(hydroxymethyl)-aminomethane], 150 mmol/l of NaCl, 0.1% BSA (bovine serum albumin), pH=8.3) for 10 minutes. Pure DMSO was used as control. The chromogenic substrate (150 umol 11 of Pefachrome FXa from Pentapharm) was then added. After an incubation time of 20 minutes at 25 C., the extinction at 405 nm was determined.
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 498.33, ALogP 2.77, HBA 6, HBD 1, PSA 88.18, QED 0.69