lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O[C@H]1CC[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)CC1)c1cc(O)c(O)c(O)c1
InChIKey: SSQWCPNOPFFNHX-TXEJJXNPSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Fluorometric Plate Assay: To determine the efficacy of various synthesized PAI-1 inhibitor compounds, a fluorometric plate assay was carried out to measure the half maximal inhibitory concentration (IC50) of these compounds on recombinant active human PAI-1 in vitro. An IC50 is a measure of the effectiveness of a compound in inhibiting biological or biochemical function. Stated another way, IC50 represents the concentration of a drug that is required for 50% inhibition in vitro. The IC50 of various compounds was measured using a fluorometric plate assay as set out below, and the results are shown in Table 3.Recombinant active human PAI-1 (Molecular Innovations) (final 1 nM) was incubated for 15 min at 23 C. with increasing concentrations of each compound in 100 mM NaCl, 40 mM HEPES, 0.005% Tween-20, 10% DMSO, pH 7.8. Alternately, the assay has been carried out using low concentrations of DMSO (about 0.1% DMSO or less) in the buffer. In various aspects, the invention does not require a solvent, like DMSO.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 420.37, ALogP 2.25, HBA 10, HBD 6, PSA 173.98, QED 0.32
Compound (SMILES): O=S(=O)(NNS(=O)(=O)c1ccc(O)c(O)c1)c1ccc(O)c(O)c1
InChIKey: QECDTKZIFUQMSQ-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Fluorometric Plate Assay: To determine the efficacy of various synthesized PAI-1 inhibitor compounds, a fluorometric plate assay was carried out to measure the half maximal inhibitory concentration (IC50) of these compounds on recombinant active human PAI-1 in vitro. An IC50 is a measure of the effectiveness of a compound in inhibiting biological or biochemical function. Stated another way, IC50 represents the concentration of a drug that is required for 50% inhibition in vitro. The IC50 of various compounds was measured using a fluorometric plate assay as set out below, and the results are shown in Table 3.Recombinant active human PAI-1 (Molecular Innovations) (final 1 nM) was incubated for 15 min at 23 C. with increasing concentrations of each compound in 100 mM NaCl, 40 mM HEPES, 0.005% Tween-20, 10% DMSO, pH 7.8. Alternately, the assay has been carried out using low concentrations of DMSO (about 0.1% DMSO or less) in the buffer. In various aspects, the invention does not require a solvent, like DMSO.
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 376.37, ALogP -0.32, HBA 8, HBD 6, PSA 173.26, QED 0.3
Compound (SMILES): CN(N(C)S(=O)(=O)c1ccc(O)c(O)c1)S(=O)(=O)c1ccc(O)c(O)c1
InChIKey: PQMSEXRNCDPRDB-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Fluorometric Plate Assay: To determine the efficacy of various synthesized PAI-1 inhibitor compounds, a fluorometric plate assay was carried out to measure the half maximal inhibitory concentration (IC50) of these compounds on recombinant active human PAI-1 in vitro. An IC50 is a measure of the effectiveness of a compound in inhibiting biological or biochemical function. Stated another way, IC50 represents the concentration of a drug that is required for 50% inhibition in vitro. The IC50 of various compounds was measured using a fluorometric plate assay as set out below, and the results are shown in Table 3.Recombinant active human PAI-1 (Molecular Innovations) (final 1 nM) was incubated for 15 min at 23 C. with increasing concentrations of each compound in 100 mM NaCl, 40 mM HEPES, 0.005% Tween-20, 10% DMSO, pH 7.8. Alternately, the assay has been carried out using low concentrations of DMSO (about 0.1% DMSO or less) in the buffer. In various aspects, the invention does not require a solvent, like DMSO.
Measurement: IC50 = 32700 nM (pChEMBL 4.489999771118164)
Descriptors: MW 404.42, ALogP 0.37, HBA 8, HBD 4, PSA 155.68, QED 0.41
Compound (SMILES): O=S(=O)(c1ccc(O)c(O)c1)N1CCCCN1S(=O)(=O)c1ccc(O)c(O)c1
InChIKey: ZDHPZDRCIACSAR-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Fluorometric Plate Assay: To determine the efficacy of various synthesized PAI-1 inhibitor compounds, a fluorometric plate assay was carried out to measure the half maximal inhibitory concentration (IC50) of these compounds on recombinant active human PAI-1 in vitro. An IC50 is a measure of the effectiveness of a compound in inhibiting biological or biochemical function. Stated another way, IC50 represents the concentration of a drug that is required for 50% inhibition in vitro. The IC50 of various compounds was measured using a fluorometric plate assay as set out below, and the results are shown in Table 3.Recombinant active human PAI-1 (Molecular Innovations) (final 1 nM) was incubated for 15 min at 23 C. with increasing concentrations of each compound in 100 mM NaCl, 40 mM HEPES, 0.005% Tween-20, 10% DMSO, pH 7.8. Alternately, the assay has been carried out using low concentrations of DMSO (about 0.1% DMSO or less) in the buffer. In various aspects, the invention does not require a solvent, like DMSO.
Measurement: IC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 430.46, ALogP 0.9, HBA 8, HBD 4, PSA 155.68, QED 0.52
Compound (SMILES): O=C(OCCOC(=O)c1cccc(OC(=O)c2cc(O)c(O)c(O)c2)c1)c1cccc(OC(=O)c2cc(O)c(O)c(O)c2)c1
InChIKey: VUZABGZZFRZKPQ-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Fluorometric Plate Assay: To determine the efficacy of various synthesized PAI-1 inhibitor compounds, a fluorometric plate assay was carried out to measure the half maximal inhibitory concentration (IC50) of these compounds on recombinant active human PAI-1 in vitro. An IC50 is a measure of the effectiveness of a compound in inhibiting biological or biochemical function. Stated another way, IC50 represents the concentration of a drug that is required for 50% inhibition in vitro. The IC50 of various compounds was measured using a fluorometric plate assay as set out below, and the results are shown in Table 3.Recombinant active human PAI-1 (Molecular Innovations) (final 1 nM) was incubated for 15 min at 23 C. with increasing concentrations of each compound in 100 mM NaCl, 40 mM HEPES, 0.005% Tween-20, 10% DMSO, pH 7.8. Alternately, the assay has been carried out using low concentrations of DMSO (about 0.1% DMSO or less) in the buffer. In various aspects, the invention does not require a solvent, like DMSO.
Measurement: IC50 = 47900 nM (pChEMBL 4.320000171661377)
Descriptors: MW 606.49, ALogP 3.37, HBA 14, HBD 6, PSA 226.58, QED 0.07
Compound (SMILES): CC(C)(COC(=O)c1cc(O)c(O)c(O)c1)COC(=O)c1cc(O)c(O)c(O)c1
InChIKey: WPIDJNKZBUFFAM-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Fluorometric Plate Assay: To determine the efficacy of various synthesized PAI-1 inhibitor compounds, a fluorometric plate assay was carried out to measure the half maximal inhibitory concentration (IC50) of these compounds on recombinant active human PAI-1 in vitro. An IC50 is a measure of the effectiveness of a compound in inhibiting biological or biochemical function. Stated another way, IC50 represents the concentration of a drug that is required for 50% inhibition in vitro. The IC50 of various compounds was measured using a fluorometric plate assay as set out below, and the results are shown in Table 3.Recombinant active human PAI-1 (Molecular Innovations) (final 1 nM) was incubated for 15 min at 23 C. with increasing concentrations of each compound in 100 mM NaCl, 40 mM HEPES, 0.005% Tween-20, 10% DMSO, pH 7.8. Alternately, the assay has been carried out using low concentrations of DMSO (about 0.1% DMSO or less) in the buffer. In various aspects, the invention does not require a solvent, like DMSO.
Measurement: IC50 = 48300 nM (pChEMBL 4.320000171661377)
Descriptors: MW 408.36, ALogP 1.96, HBA 10, HBD 6, PSA 173.98, QED 0.31
Compound (SMILES): CC(C)(C)OC(=O)NCC(COC(=O)c1cc(O)c(O)c(O)c1)OC(=O)c1cc(O)c(O)c(O)c1
InChIKey: AOGMJFCXXKZZFA-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Fluorometric Plate Assay: To determine the efficacy of various synthesized PAI-1 inhibitor compounds, a fluorometric plate assay was carried out to measure the half maximal inhibitory concentration (IC50) of these compounds on recombinant active human PAI-1 in vitro. An IC50 is a measure of the effectiveness of a compound in inhibiting biological or biochemical function. Stated another way, IC50 represents the concentration of a drug that is required for 50% inhibition in vitro. The IC50 of various compounds was measured using a fluorometric plate assay as set out below, and the results are shown in Table 3.Recombinant active human PAI-1 (Molecular Innovations) (final 1 nM) was incubated for 15 min at 23 C. with increasing concentrations of each compound in 100 mM NaCl, 40 mM HEPES, 0.005% Tween-20, 10% DMSO, pH 7.8. Alternately, the assay has been carried out using low concentrations of DMSO (about 0.1% DMSO or less) in the buffer. In various aspects, the invention does not require a solvent, like DMSO.
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 495.44, ALogP 1.83, HBA 12, HBD 7, PSA 212.31, QED 0.17
Compound (SMILES): O=C(OC[C@H]1OC(OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: QJYNZEYHSMRWBK-WXZMEXBCSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Fluorometric Plate Assay: To determine the efficacy of various synthesized PAI-1 inhibitor compounds, a fluorometric plate assay was carried out to measure the half maximal inhibitory concentration (IC50) of these compounds on recombinant active human PAI-1 in vitro. An IC50 is a measure of the effectiveness of a compound in inhibiting biological or biochemical function. Stated another way, IC50 represents the concentration of a drug that is required for 50% inhibition in vitro. The IC50 of various compounds was measured using a fluorometric plate assay as set out below, and the results are shown in Table 3.Recombinant active human PAI-1 (Molecular Innovations) (final 1 nM) was incubated for 15 min at 23 C. with increasing concentrations of each compound in 100 mM NaCl, 40 mM HEPES, 0.005% Tween-20, 10% DMSO, pH 7.8. Alternately, the assay has been carried out using low concentrations of DMSO (about 0.1% DMSO or less) in the buffer. In various aspects, the invention does not require a solvent, like DMSO.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 940.68, ALogP 1.69, HBA 26, HBD 15, PSA 444.18, QED 0.05
Compound (SMILES): O=C(OCC(COC(=O)c1cc(O)c(O)c(O)c1)OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: JPYNZQYPAPXZKC-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Surface Plasmon Resonance (SPR) Assay: To establish binding constants for the compounds/drugs to PAI-1, an indirect approach using surface plasmon resonance (SPR) was employed. Varying concentrations of each compound were preincubated with PAI-1 in solution and then passed over immobilized anhydrotrypsin (Molecular Innovations) using a Biacore 2000 optical biosensor, and the loss of PAI-1 binding to anhydrotrypsin was quantified. Bovine anhydrotrypsin was immobilized to CM5 SPR chips at the levels of ~2000 response unit (RU) in 10 mM sodium acetate, pH 5.0. The reference flow cell surface was left blank to serve as a control. Remaining binding sites were blocked by 1 M ethanolamine, pH 8.5. All binding reactions were carried out in assay buffer. PAI-1 at 2 nM was first incubated with the indicated concentrations of inhibitor in running buffer for at least 15 min at 23 C.The slope of the association phase of PAI-1 binding to an immobilized ligand (e.g., vitronectin or anhydrotrypsin) has been shown to have a linear relationship.
Measurement: Kd = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 548.41, ALogP 1.28, HBA 15, HBD 9, PSA 260.97, QED 0.11
Compound (SMILES): O=C(c1nccc2ccccc12)N1CCC(Oc2nccnc2C2CCOCC2)CC1
InChIKey: DRDXHWMPCIIWKS-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 7320 nM (pChEMBL 5.130000114440918)
Descriptors: MW 418.5, ALogP 3.6, HBA 6, HBD 0, PSA 77.44, QED 0.64
Compound (SMILES): Cc1cc(-c2nccnc2OC2CCN(C(=O)c3ccc4ccccc4n3)CC2)ccn1
InChIKey: LOIYNQQHJVMIOF-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 2660 nM (pChEMBL 5.579999923706055)
Descriptors: MW 425.49, ALogP 4.08, HBA 6, HBD 0, PSA 81.1, QED 0.49
Compound (SMILES): Cc1cc(-c2nccnc2OC2CCN(C(=O)c3nccc4ccccc34)CC2)ccn1
InChIKey: DJMTWKSQEPSEKR-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 3590 nM (pChEMBL 5.449999809265137)
Descriptors: MW 425.49, ALogP 4.08, HBA 6, HBD 0, PSA 81.1, QED 0.49
Compound (SMILES): Cc1cc(-c2cccnc2OC2CCN(C(=O)c3ccc4ccccc4n3)CC2)ccn1
InChIKey: LTAGFRBYDDSGMV-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 424.5, ALogP 4.68, HBA 5, HBD 0, PSA 68.21, QED 0.48
Compound (SMILES): Cc1cc(-c2cccnc2OC2CCN(C(=O)c3nccc4ccccc34)CC2)ccn1
InChIKey: BGRHDXHXAWRZNU-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 424.5, ALogP 4.68, HBA 5, HBD 0, PSA 68.21, QED 0.48
Compound (SMILES): O=C(c1nccc2ccccc12)N1CCC(Oc2ncccc2N2CCOCC2)CC1
InChIKey: YTZOXHPEIXBJCJ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 418.5, ALogP 3.15, HBA 6, HBD 0, PSA 67.79, QED 0.65
Compound (SMILES): O=C(c1ccc2ccccc2n1)N1CCC(Oc2nccnc2N2CCOCC2)CC1
InChIKey: QRICLRIGZBUKKS-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 419.49, ALogP 2.55, HBA 7, HBD 0, PSA 80.68, QED 0.64
Compound (SMILES): O=C(c1nccc2ccccc12)N1CCC(Oc2nccnc2N2CCOCC2)CC1
InChIKey: MXBWNQUVODTYKF-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 419.49, ALogP 2.54, HBA 7, HBD 0, PSA 80.68, QED 0.64
Compound (SMILES): O=C(c1ccc2ccccc2n1)N1CCC(Oc2ncccc2N2CCOCC2)CC1
InChIKey: SCGAELRLZNFSPL-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 418.5, ALogP 3.15, HBA 6, HBD 0, PSA 67.79, QED 0.65
Compound (SMILES): O=C(c1nc2ccccc2[nH]1)N1CC[C@@H](Oc2ncccc2C2CCOCC2)C1
InChIKey: AFEIQIPWXWPMMW-MRXNPFEDSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 392.46, ALogP 3.15, HBA 5, HBD 1, PSA 80.34, QED 0.74
Compound (SMILES): O=C(c1nc2ccccc2[nH]1)N1CC[C@H](Oc2ncccc2C2CCOCC2)C1
InChIKey: AFEIQIPWXWPMMW-INIZCTEOSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 409 nM (pChEMBL 6.389999866485596)
Descriptors: MW 392.46, ALogP 3.15, HBA 5, HBD 1, PSA 80.34, QED 0.74
Compound (SMILES): c1cnc(OC2CN(c3ccc4ccccc4n3)C2)c(C2CCOCC2)c1
InChIKey: POTQZHWFQLJFNA-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 361.45, ALogP 3.79, HBA 5, HBD 0, PSA 47.48, QED 0.71
Compound (SMILES): c1ccc2cc(N3CC(Oc4nccnc4C4CCOCC4)C3)ncc2c1
InChIKey: VGOKLAZZRNASPN-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 4965 nM (pChEMBL 5.300000190734863)
Descriptors: MW 362.43, ALogP 3.19, HBA 6, HBD 0, PSA 60.37, QED 0.71
Compound (SMILES): c1ccc2c(N3CC(Oc4nccnc4C4CCOCC4)C3)nccc2c1
InChIKey: SDSHDTHCFLJYHT-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 4413 nM (pChEMBL 5.360000133514404)
Descriptors: MW 362.43, ALogP 3.19, HBA 6, HBD 0, PSA 60.37, QED 0.71
Compound (SMILES): c1ccc2[nH]c(N3CC(Oc4nccnc4C4CCOCC4)C3)nc2c1
InChIKey: AWZANWRMUFWQJJ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 1009 nM (pChEMBL 6)
Descriptors: MW 351.41, ALogP 2.51, HBA 6, HBD 1, PSA 76.16, QED 0.78
Compound (SMILES): c1ccc2nc(N3CC(Oc4nccnc4C4CCOCC4)C3)ccc2c1
InChIKey: XKIFIVCTJQWNDU-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 362.43, ALogP 3.19, HBA 6, HBD 0, PSA 60.37, QED 0.71
Compound (SMILES): c1ccc(N2CCC(Oc3nccnc3C3CCOCC3)CC2)nc1
InChIKey: MANCVQIUASRYTH-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 2389 nM (pChEMBL 5.619999885559082)
Descriptors: MW 340.43, ALogP 2.81, HBA 6, HBD 0, PSA 60.37, QED 0.85
Compound (SMILES): Cc1cccnc1N1CCC(Oc2nccnc2C2CCOCC2)CC1
InChIKey: GKYKBZJRRJXNFF-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 1723 nM (pChEMBL 5.760000228881836)
Descriptors: MW 354.45, ALogP 3.12, HBA 6, HBD 0, PSA 60.37, QED 0.84
Compound (SMILES): Cc1ccnc(N2CCC(Oc3nccnc3C3CCOCC3)CC2)c1
InChIKey: BOHZXFOCNSNFEV-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 1334 nM (pChEMBL 5.880000114440918)
Descriptors: MW 354.45, ALogP 3.12, HBA 6, HBD 0, PSA 60.37, QED 0.84
Compound (SMILES): c1ccc(N2CCC(Oc3ncccc3C3CCOCC3)CC2)nc1
InChIKey: CQMVTUGDURFZIC-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 1015 nM (pChEMBL 5.989999771118164)
Descriptors: MW 339.44, ALogP 3.42, HBA 5, HBD 0, PSA 47.48, QED 0.85
Compound (SMILES): Cc1cccc(N2CCC(Oc3nccnc3C3CCOCC3)CC2)n1
InChIKey: CXXRGJCQJBGYNW-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 1441 nM (pChEMBL 5.840000152587891)
Descriptors: MW 354.45, ALogP 3.12, HBA 6, HBD 0, PSA 60.37, QED 0.84
Compound (SMILES): Cc1cccnc1N1CCC(Oc2ncccc2C2CCOCC2)CC1
InChIKey: JZTZPJHNKQBURI-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 568 nM (pChEMBL 6.25)
Descriptors: MW 353.47, ALogP 3.73, HBA 5, HBD 0, PSA 47.48, QED 0.84
Compound (SMILES): Cc1ccnc(N2CCC(Oc3ncccc3C3CCOCC3)CC2)c1
InChIKey: WYXGIRAIOHFRKC-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 353.47, ALogP 3.73, HBA 5, HBD 0, PSA 47.48, QED 0.84
Compound (SMILES): Cc1ccc(N2CCC(Oc3ncccc3C3CCOCC3)CC2)nc1
InChIKey: UZJGSAYLEUUDIH-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 353.47, ALogP 3.73, HBA 5, HBD 0, PSA 47.48, QED 0.84
Compound (SMILES): Cc1cccc(N2CCC(Oc3ncccc3C3CCOCC3)CC2)n1
InChIKey: KBJKCHFTOFLWOH-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 1668 nM (pChEMBL 5.78000020980835)
Descriptors: MW 353.47, ALogP 3.73, HBA 5, HBD 0, PSA 47.48, QED 0.84
Compound (SMILES): c1ccc2c(N3CCC(Oc4nccnc4C4CCOCC4)CC3)nccc2c1
InChIKey: PEWQEJOLGCHJHF-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 2808 nM (pChEMBL 5.550000190734863)
Descriptors: MW 390.49, ALogP 3.97, HBA 6, HBD 0, PSA 60.37, QED 0.67
Compound (SMILES): c1ccc2cc(N3CCC(Oc4nccnc4C4CCOCC4)CC3)ncc2c1
InChIKey: KZAULQHXDMDUDH-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 390.49, ALogP 3.97, HBA 6, HBD 0, PSA 60.37, QED 0.67
Compound (SMILES): c1ccc2nc(N3CCC(Oc4nccnc4C4CCOCC4)CC3)ccc2c1
InChIKey: DTEKTWFGZPSDRR-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 69.3 nM (pChEMBL 7.159999847412109)
Descriptors: MW 390.49, ALogP 3.97, HBA 6, HBD 0, PSA 60.37, QED 0.67
Compound (SMILES): c1ccc2[nH]c(N3CCC(Oc4nccnc4C4CCOCC4)CC3)nc2c1
InChIKey: OHPRAKKRVBCVHW-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 379.46, ALogP 3.29, HBA 6, HBD 1, PSA 76.16, QED 0.75
Compound (SMILES): c1cnc(OC2CCN(c3nccc4ccccc34)CC2)c(C2CCOCC2)c1
InChIKey: RGSZEIHDGHFZLV-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 1813 nM (pChEMBL 5.739999771118164)
Descriptors: MW 389.5, ALogP 4.57, HBA 5, HBD 0, PSA 47.48, QED 0.65
Compound (SMILES): c1cnc(OC2CCN(c3cc4ccccc4cn3)CC2)c(C2CCOCC2)c1
InChIKey: DGQIQSNOQIDZED-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 389.5, ALogP 4.57, HBA 5, HBD 0, PSA 47.48, QED 0.65
Compound (SMILES): c1cnc(OC2CCN(c3ccc4ccccc4n3)CC2)c(C2CCOCC2)c1
InChIKey: MXYQCTJUZGRZLB-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 389.5, ALogP 4.57, HBA 5, HBD 0, PSA 47.48, QED 0.65
Compound (SMILES): c1cnc(OC2CCN(c3nc4ccccc4[nH]3)CC2)c(C2CCOCC2)c1
InChIKey: DOIFYINGEXLSPS-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 378.48, ALogP 3.9, HBA 5, HBD 1, PSA 63.27, QED 0.75
Compound (SMILES): c1cnc(O[C@H]2CCN(c3ccc4ccccc4n3)C2)c(C2CCOCC2)c1
InChIKey: DAZDQGSMKCXMPT-IBGZPJMESA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 375.47, ALogP 4.18, HBA 5, HBD 0, PSA 47.48, QED 0.68
Compound (SMILES): c1cnc(O[C@H]2CCN(c3cc4ccccc4cn3)C2)c(C2CCOCC2)c1
InChIKey: DEZVLWJYQXGNJD-FQEVSTJZSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 2971 nM (pChEMBL 5.53000020980835)
Descriptors: MW 375.47, ALogP 4.18, HBA 5, HBD 0, PSA 47.48, QED 0.68
Compound (SMILES): c1cnc(O[C@H]2CCN(c3nccc4ccccc34)C2)c(C2CCOCC2)c1
InChIKey: ZOHPJLHAXGUWBE-IBGZPJMESA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 375.47, ALogP 4.18, HBA 5, HBD 0, PSA 47.48, QED 0.68
Compound (SMILES): c1cnc(O[C@H]2CCN(c3nc4ccccc4[nH]3)C2)c(C2CCOCC2)c1
InChIKey: CXBCGLYRDBPCSD-INIZCTEOSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 2472 nM (pChEMBL 5.610000133514404)
Descriptors: MW 364.45, ALogP 3.51, HBA 5, HBD 1, PSA 63.27, QED 0.77
Compound (SMILES): c1cnc(O[C@@H]2CCN(c3ccc4ccccc4n3)C2)c(C2CCOCC2)c1
InChIKey: DAZDQGSMKCXMPT-LJQANCHMSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 375.47, ALogP 4.18, HBA 5, HBD 0, PSA 47.48, QED 0.68
Compound (SMILES): c1cnc(O[C@@H]2CCN(c3cc4ccccc4cn3)C2)c(C2CCOCC2)c1
InChIKey: DEZVLWJYQXGNJD-HXUWFJFHSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 1829 nM (pChEMBL 5.739999771118164)
Descriptors: MW 375.47, ALogP 4.18, HBA 5, HBD 0, PSA 47.48, QED 0.68
Compound (SMILES): c1cnc(O[C@@H]2CCN(c3nccc4ccccc34)C2)c(C2CCOCC2)c1
InChIKey: ZOHPJLHAXGUWBE-LJQANCHMSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 981 nM (pChEMBL 6.010000228881836)
Descriptors: MW 375.47, ALogP 4.18, HBA 5, HBD 0, PSA 47.48, QED 0.68
Compound (SMILES): c1cnc(O[C@@H]2CCN(c3nc4ccccc4[nH]3)C2)c(C2CCOCC2)c1
InChIKey: CXBCGLYRDBPCSD-MRXNPFEDSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 3587 nM (pChEMBL 5.449999809265137)
Descriptors: MW 364.45, ALogP 3.51, HBA 5, HBD 1, PSA 63.27, QED 0.77
Compound (SMILES): c1ccc2nc(N3CC[C@H](Oc4nccnc4C4CCOCC4)C3)ccc2c1
InChIKey: ZXYJBKGEAAUHIV-SFHVURJKSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 376.46, ALogP 3.58, HBA 6, HBD 0, PSA 60.37, QED 0.69
Compound (SMILES): c1ccc2cc(N3CC[C@H](Oc4nccnc4C4CCOCC4)C3)ncc2c1
InChIKey: UUDVGRRDOBYGNC-IBGZPJMESA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 1362 nM (pChEMBL 5.869999885559082)
Descriptors: MW 376.46, ALogP 3.58, HBA 6, HBD 0, PSA 60.37, QED 0.69
Compound (SMILES): c1ccc2c(N3CC[C@H](Oc4nccnc4C4CCOCC4)C3)nccc2c1
InChIKey: CGFHXQASNVIGGV-SFHVURJKSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 819 nM (pChEMBL 6.090000152587891)
Descriptors: MW 376.46, ALogP 3.58, HBA 6, HBD 0, PSA 60.37, QED 0.69
Compound (SMILES): c1ccc2nc(N3CC[C@@H](Oc4nccnc4C4CCOCC4)C3)ccc2c1
InChIKey: ZXYJBKGEAAUHIV-GOSISDBHSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 376.46, ALogP 3.58, HBA 6, HBD 0, PSA 60.37, QED 0.69
Compound (SMILES): c1ccc2c(N3CC[C@@H](Oc4nccnc4C4CCOCC4)C3)nccc2c1
InChIKey: CGFHXQASNVIGGV-GOSISDBHSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 4430 nM (pChEMBL 5.349999904632568)
Descriptors: MW 376.46, ALogP 3.58, HBA 6, HBD 0, PSA 60.37, QED 0.69
Compound (SMILES): c1ccc2[nH]c(N3CC[C@@H](Oc4nccnc4C4CCOCC4)C3)nc2c1
InChIKey: SZHJJYPVSBBIHS-OAHLLOKOSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 365.44, ALogP 2.9, HBA 6, HBD 1, PSA 76.16, QED 0.77
Compound (SMILES): CC(=O)N1CC=C(c2cccnc2OC2CN(c3nc4ccccc4s3)C2)CC1
InChIKey: ZNFCWOODJBQTAH-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 345.7 nM (pChEMBL 6.460000038146973)
Descriptors: MW 406.51, ALogP 3.59, HBA 6, HBD 0, PSA 58.56, QED 0.66
Compound (SMILES): CC(=O)N1CC=C(c2cccnc2OC2CN(c3ccc4ccccc4n3)C2)CC1
InChIKey: YODIYFNFHYLREM-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 43.43 nM (pChEMBL 7.360000133514404)
Descriptors: MW 400.48, ALogP 3.53, HBA 5, HBD 0, PSA 58.56, QED 0.67
Compound (SMILES): CC(=O)N1CCC(c2nccnc2OC2CN(c3nc4ccccc4[nH]3)C2)CC1
InChIKey: BUKCNYWSMVRIFI-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 689.6 nM (pChEMBL 6.159999847412109)
Descriptors: MW 392.46, ALogP 2.35, HBA 6, HBD 1, PSA 87.24, QED 0.73
Compound (SMILES): CC(=O)N1CC=C(c2nccnc2OC2CN(c3ccc4ccccc4n3)C2)CC1
InChIKey: PLVMZWXVIIOYTL-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 4.109 nM (pChEMBL 8.390000343322754)
Descriptors: MW 401.47, ALogP 2.93, HBA 6, HBD 0, PSA 71.45, QED 0.67
Compound (SMILES): CC(=O)N1CC=C(c2nccnc2OC2CN(c3nc4ccccc4s3)C2)CC1
InChIKey: UDLBWDMJSDABCV-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 63.07 nM (pChEMBL 7.199999809265137)
Descriptors: MW 407.5, ALogP 2.99, HBA 7, HBD 0, PSA 71.45, QED 0.66
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCC(Oc3ncccc3C3CCOCC3)CC2)nc1
InChIKey: NEURUGDXUHVPTI-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 384.44, ALogP 3.33, HBA 7, HBD 0, PSA 90.62, QED 0.58
Compound (SMILES): Nc1ccc(N2CCC(Oc3ncccc3C3CCOCC3)CC2)nc1
InChIKey: HKCROMGMCGXWGU-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 354.45, ALogP 3, HBA 6, HBD 1, PSA 73.5, QED 0.91
Compound (SMILES): Clc1ccc(N2CCC(Oc3ncccc3C3CCOCC3)CC2)nc1
InChIKey: MHHGRHAFAYUDDQ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 373.88, ALogP 4.07, HBA 5, HBD 0, PSA 47.48, QED 0.81
Compound (SMILES): Brc1ccc(N2CCC(Oc3ncccc3C3CCOCC3)CC2)nc1
InChIKey: OULHTTUUBJQHPF-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 418.34, ALogP 4.18, HBA 5, HBD 0, PSA 47.48, QED 0.75
Compound (SMILES): OCc1ccc(N2CCC(Oc3ncccc3C3CCOCC3)CC2)nc1
InChIKey: VBOLQCCNSRBPEH-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 369.47, ALogP 2.91, HBA 6, HBD 1, PSA 67.71, QED 0.87
Compound (SMILES): O=Cc1ccc(N2CCC(Oc3ncccc3C3CCOCC3)CC2)nc1
InChIKey: BOTITNRBIAHQIT-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 367.45, ALogP 3.23, HBA 6, HBD 0, PSA 64.55, QED 0.76
Compound (SMILES): Fc1ccc(N2CCC(Oc3ncccc3C3CCOCC3)CC2)nc1
InChIKey: ZTIYYCFPRHOBAD-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 2960 nM (pChEMBL 5.53000020980835)
Descriptors: MW 357.43, ALogP 3.56, HBA 5, HBD 0, PSA 47.48, QED 0.84
Compound (SMILES): Oc1ccc(N2CCC(Oc3ncccc3C3CCOCC3)CC2)nc1
InChIKey: PIFYWIKKBBHSIZ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 355.44, ALogP 3.12, HBA 6, HBD 1, PSA 67.71, QED 0.91
Compound (SMILES): N#Cc1ccc(N2CCC(Oc3ncccc3C3CCOCC3)CC2)nc1
InChIKey: FGRRTZRDKBREAA-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 828 nM (pChEMBL 6.079999923706055)
Descriptors: MW 364.45, ALogP 3.29, HBA 6, HBD 0, PSA 71.27, QED 0.83
Compound (SMILES): FC(F)(F)c1ccc(N2CCC(Oc3ncccc3C3CCOCC3)CC2)nc1
InChIKey: OOMPQNKJPRWPOF-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 407.44, ALogP 4.44, HBA 5, HBD 0, PSA 47.48, QED 0.75
Compound (SMILES): CC(=O)c1ccc(N2CCC(Oc3ncccc3C3CCOCC3)CC2)nc1
InChIKey: XMNVWSQMMGHEKI-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 381.48, ALogP 3.62, HBA 6, HBD 0, PSA 64.55, QED 0.74
Compound (SMILES): Cc1ccc2ccc(N3CCC(Oc4ncccc4C4CCOCC4)CC3)nc2c1
InChIKey: KJYSVZSWBZYLLT-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 403.53, ALogP 4.88, HBA 5, HBD 0, PSA 47.48, QED 0.62
Compound (SMILES): Cc1cccc2ccc(N3CCC(Oc4ncccc4C4CCOCC4)CC3)nc12
InChIKey: BMUOAPOCYQXPLH-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.53, ALogP 4.88, HBA 5, HBD 0, PSA 47.48, QED 0.62
Compound (SMILES): COC(=O)c1ccc(N2CCC(Oc3ncccc3C3CCOCC3)CC2)nc1
InChIKey: AAEGZXRDDOKMSA-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 397.48, ALogP 3.21, HBA 7, HBD 0, PSA 73.78, QED 0.72
Compound (SMILES): Cc1ccc2ccc(N3CCC(Oc4nccnc4C4CCOCC4)CC3)nc2c1
InChIKey: VTLMQEKNKXZPIF-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 515 nM (pChEMBL 6.289999961853027)
Descriptors: MW 404.51, ALogP 4.28, HBA 6, HBD 0, PSA 60.37, QED 0.65
Compound (SMILES): Cc1cccc2ccc(N3CCC(Oc4nccnc4C4CCOCC4)CC3)nc12
InChIKey: BPKKIUBMUXPHAY-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 7840 nM (pChEMBL 5.110000133514404)
Descriptors: MW 404.51, ALogP 4.28, HBA 6, HBD 0, PSA 60.37, QED 0.65
Compound (SMILES): Cc1cc(N2CCC(Oc3nccnc3C3CCOCC3)CC2)nc2ccccc12
InChIKey: JLYSBBRWLSGIEL-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 404.51, ALogP 4.28, HBA 6, HBD 0, PSA 60.37, QED 0.65
Compound (SMILES): Cc1ccc2nc(N3CCC(Oc4nccnc4C4CCOCC4)CC3)ccc2c1
InChIKey: VXAVGPQJSRKJLX-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 404.51, ALogP 4.28, HBA 6, HBD 0, PSA 60.37, QED 0.65
Compound (SMILES): c1ccc2cc(N3CC[C@@H](Oc4nccnc4C4CCOCC4)C3)ncc2c1
InChIKey: UUDVGRRDOBYGNC-LJQANCHMSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 376.46, ALogP 3.58, HBA 6, HBD 0, PSA 60.37, QED 0.69
Compound (SMILES): c1ccc2[nH]c(N3CC[C@H](Oc4nccnc4C4CCOCC4)C3)nc2c1
InChIKey: SZHJJYPVSBBIHS-HNNXBMFYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 3930 nM (pChEMBL 5.409999847412109)
Descriptors: MW 365.44, ALogP 2.9, HBA 6, HBD 1, PSA 76.16, QED 0.77