lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1cnc(N2CCN(C(=O)NS(=O)(=O)c3ccc(Cl)s3)CC2)c(Cl)c1
InChIKey: RQEHXCUFAJNTHP-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human washed platelets assessed as inhibition of fibrinogen-induced aggregation
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 493.39, ALogP 2.85, HBA 8, HBD 1, PSA 108.91, QED 0.64
Compound (SMILES): CCOC(=O)c1cnc(N2CCN(C(=O)NS(=O)(=O)c3ccccc3Cl)CC2)c(Cl)c1
InChIKey: ICIHBWFXUFQYTQ-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human washed platelets assessed as inhibition of fibrinogen-induced aggregation
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 487.37, ALogP 2.79, HBA 7, HBD 1, PSA 108.91, QED 0.65
Compound (SMILES): CCOC(=O)c1cnc(N2CCN(C(=O)NS(=O)(=O)c3ccc(Cl)cc3)CC2)c(Cl)c1
InChIKey: JBKZHGWLYHHCRD-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from P2Y12 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 487.37, ALogP 2.79, HBA 7, HBD 1, PSA 108.91, QED 0.65
Compound (SMILES): CCOC(=O)c1cnc(N2CCN(C(=O)NS(=O)(=O)c3ccc(F)cc3)CC2)c(Cl)c1
InChIKey: LWUMYRAPPSSZQT-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor (unknown origin) assessed as inhibition of GTPgammaS binding after 1 hr by scintillation counting analysis
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 470.91, ALogP 2.27, HBA 7, HBD 1, PSA 108.91, QED 0.67
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CC(NC(=O)NS(=O)(=O)c3ccc(Cl)s3)C2)nc1C
InChIKey: DXRGSOKOVRDWNW-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor (unknown origin) assessed as inhibition of GTPgammaS binding after 1 hr by scintillation counting analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 483.96, ALogP 2.03, HBA 9, HBD 2, PSA 141.49, QED 0.59
Compound (SMILES): CCOC(=O)c1cnc(N2CC(NC(=O)NS(=O)(=O)c3ccccc3)C2)c(Cl)c1
InChIKey: UBLUZXPVNMESOL-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from P2Y12 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 438.89, ALogP 1.79, HBA 7, HBD 2, PSA 117.7, QED 0.66
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CC(NC(=O)NS(=O)(=O)c3ccccc3)C2)nc1C
InChIKey: LROWHZKBLPBFIX-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human washed platelets assessed as inhibition of fibrinogen-induced aggregation
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 443.49, ALogP 1.32, HBA 8, HBD 2, PSA 141.49, QED 0.64
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CC(NC(=O)NS(=O)(=O)c3ccc(Cl)cc3)C2)nc1C
InChIKey: SFEMQHGKMZJZDT-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human washed platelets assessed as inhibition of fibrinogen-induced aggregation
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 477.93, ALogP 1.97, HBA 8, HBD 2, PSA 141.49, QED 0.6
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CC(NC(=O)NS(=O)(=O)Cc3ccccc3)C2)nc1C
InChIKey: WWDNTQYRTZSERA-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human washed platelets assessed as inhibition of fibrinogen-induced aggregation
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 457.51, ALogP 1.46, HBA 8, HBD 2, PSA 141.49, QED 0.6
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCC(NC(=O)NS(=O)(=O)c3ccc(Cl)s3)CC2)nc1C
InChIKey: GFVMYYVRTZJDHI-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor (unknown origin) assessed as inhibition of GTPgammaS binding after 1 hr by scintillation counting analysis
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 512.01, ALogP 2.81, HBA 9, HBD 2, PSA 141.49, QED 0.56
Compound (SMILES): CCOC(=O)c1cnc(N2CCC(NC(=O)NS(=O)(=O)c3ccccc3)CC2)c(Cl)c1
InChIKey: RBEPZLOCUMMCFC-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from P2Y12 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 466.95, ALogP 2.57, HBA 7, HBD 2, PSA 117.7, QED 0.63
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCC(NC(=O)NS(=O)(=O)c3ccc(Cl)cc3)CC2)nc1C
InChIKey: KVFVNZJNEHTWDB-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor (unknown origin) assessed as inhibition of GTPgammaS binding after 1 hr by scintillation counting analysis
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 505.98, ALogP 2.75, HBA 8, HBD 2, PSA 141.49, QED 0.57
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCC(NC(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc1C
InChIKey: XBDVSNZJEZABEP-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor (unknown origin) assessed as inhibition of GTPgammaS binding after 1 hr by scintillation counting analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 485.57, ALogP 2.24, HBA 8, HBD 2, PSA 141.49, QED 0.57
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)NS(=O)(=O)c3ccc(Cl)s3)CC2)nc1C
InChIKey: VHZYXGNZMRAFNP-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from P2Y12 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 497.99, ALogP 2.37, HBA 9, HBD 1, PSA 132.7, QED 0.62
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)NS(=O)(=O)c3ccccc3)CC2)nc1C
InChIKey: HZWVJSZPVJHIRF-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from P2Y12 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 457.51, ALogP 1.66, HBA 8, HBD 1, PSA 132.7, QED 0.67
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc1C
InChIKey: PRVVDXMDRTTWIS-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor (unknown origin) assessed as inhibition of GTPgammaS binding after 1 hr by scintillation counting analysis
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 471.54, ALogP 1.8, HBA 8, HBD 1, PSA 132.7, QED 0.63
Compound (SMILES): CCOC(=O)c1cnc(N2CCN(C(=O)NS(=O)(=O)c3ccccc3)CC2)c(Cl)c1
InChIKey: PHZXEFQHQGATEP-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human washed platelets assessed as inhibition of fibrinogen-induced aggregation
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 452.92, ALogP 2.13, HBA 7, HBD 1, PSA 108.91, QED 0.69
Compound (SMILES): CCOC(=O)c1cnc(N2CCN(C(=O)Nc3ccccc3)CC2CCC(=O)O)c(Cl)c1
InChIKey: LFOHBDSRHUWYRY-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor (unknown origin) assessed as inhibition of GTPgammaS binding after 1 hr by scintillation counting analysis
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 460.92, ALogP 3.5, HBA 6, HBD 2, PSA 112.07, QED 0.61
Compound (SMILES): CCOC(=O)c1cnc(N2CCN(C(=S)Nc3ccccc3)CC2)c(Cl)c1
InChIKey: KHBBZKVIXPDCGQ-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from P2Y12 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 404.92, ALogP 3.43, HBA 5, HBD 1, PSA 57.7, QED 0.62
Compound (SMILES): CCOC(=O)c1cnc(N2CCN(C(=O)NC(=O)c3ccccc3)CC2)c(Cl)c1
InChIKey: SZHFRZGIAFQSRX-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from P2Y12 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 416.87, ALogP 2.58, HBA 6, HBD 1, PSA 91.84, QED 0.77
Compound (SMILES): CCOC(=O)c1cnc(N2CCN(C(=S)NC(=O)c3ccccc3)CC2)c(Cl)c1
InChIKey: XEVZZYBNUICMPS-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from P2Y12 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 432.93, ALogP 2.75, HBA 6, HBD 1, PSA 74.77, QED 0.59
Compound (SMILES): CCOC(=O)c1cnc(N2CCN(C(=O)NS(=O)(=O)c3ccccc3C)CC2)c(Cl)c1
InChIKey: INWVOWWBLBBQBZ-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor (unknown origin) assessed as inhibition of GTPgammaS binding after 1 hr by scintillation counting analysis
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 466.95, ALogP 2.44, HBA 7, HBD 1, PSA 108.91, QED 0.67
Compound (SMILES): CCOC(=O)c1cnc(N2CCN(C(=O)NS(=O)(=O)c3ccc(C)cc3)CC2)c(Cl)c1
InChIKey: PSJMJDNZFUDWHS-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor (unknown origin) assessed as inhibition of GTPgammaS binding after 1 hr by scintillation counting analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 466.95, ALogP 2.44, HBA 7, HBD 1, PSA 108.91, QED 0.67
Compound (SMILES): O=C(O)c1cnc(N2CCN(C(=O)NS(=O)(=O)c3ccccc3)CC2)c(Cl)c1
InChIKey: NBNKMSXTXJETQO-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from P2Y12 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 424.87, ALogP 1.65, HBA 6, HBD 2, PSA 119.91, QED 0.77
Compound (SMILES): CNc1nc(NC2(C#N)CCCCC2)nc(-n2cnc(C)n2)n1
InChIKey: VQLIAAOMYQTUKO-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human full length PDE7A1 expressed in baculovirus infected sf21 cells
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 313.37, ALogP 1.44, HBA 9, HBD 2, PSA 117.23, QED 0.87
Compound (SMILES): CNc1nc(NC2(C#N)CCCCC2)nc(-n2cnc(C#N)n2)n1
InChIKey: JCCIVCCBHFWGDN-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human full length PDE7A1 expressed in baculovirus infected sf21 cells
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 324.35, ALogP 1, HBA 10, HBD 2, PSA 141.02, QED 0.84
Compound (SMILES): CNc1nc(NC2(C#N)CCCC2)nc(-n2cncn2)n1
InChIKey: SHJPGZRWYJQQKQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human full length PDE4A4 expressed in baculovirus infected sf21 cells
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 285.32, ALogP 0.74, HBA 9, HBD 2, PSA 117.23, QED 0.84
Compound (SMILES): CNc1nc(NC2(C#N)CCCCCC2)nc(-n2cncn2)n1
InChIKey: LWWOHTRFKPGLET-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human full length PDE4A4 expressed in baculovirus infected sf21 cells
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 313.37, ALogP 1.52, HBA 9, HBD 2, PSA 117.23, QED 0.82
Compound (SMILES): CNc1nc(NC2(C#N)CCCCC2C)nc(-n2cncn2)n1
InChIKey: UXLDVTGKXLPYTO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human full length PDE4A4 expressed in baculovirus infected sf21 cells
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 313.37, ALogP 1.38, HBA 9, HBD 2, PSA 117.23, QED 0.87
Compound (SMILES): CNc1nc(NC2(C#N)CCCC(C)C2)nc(-n2cncn2)n1
InChIKey: LIVSQBNDGSGMTK-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human full length PDE4A4 expressed in baculovirus infected sf21 cells
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 313.37, ALogP 1.38, HBA 9, HBD 2, PSA 117.23, QED 0.87
Compound (SMILES): CNc1nc(NC2(C#N)CCC(C)CC2)nc(-n2cncn2)n1
InChIKey: PRXDTEOPDNUPDD-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human full length PDE4A4 expressed in baculovirus infected sf21 cells
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 313.37, ALogP 1.38, HBA 9, HBD 2, PSA 117.23, QED 0.87
Compound (SMILES): CCCC(C#N)(CCC)Nc1nc(NC)nc(-n2cncn2)n1
InChIKey: XKAITSDSIWOSMD-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human full length PDE4A4 expressed in baculovirus infected sf21 cells
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 315.39, ALogP 1.77, HBA 9, HBD 2, PSA 117.23, QED 0.76
Compound (SMILES): CCCC(C#N)(CC)Nc1nc(NC)nc(-n2cncn2)n1
InChIKey: YGLPVLGJTQBZPJ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human full length PDE4A4 expressed in baculovirus infected sf21 cells
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 301.36, ALogP 1.38, HBA 9, HBD 2, PSA 117.23, QED 0.79
Compound (SMILES): O=c1[nH]c(=S)[nH]c2c(-c3ccccc3)cnn12
InChIKey: CQVNORFETLHACZ-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of recombinant Escherichia coli thymidine phosphorylase using thymidine as substrate by UV-spectrophotometric analysis
Measurement: IC50 = 26300 nM (pChEMBL 4.579999923706055)
Descriptors: MW 244.28, ALogP 1.75, HBA 4, HBD 2, PSA 65.95, QED 0.64
Compound (SMILES): O=c1[nH]c(=S)[nH]c2c(-c3ccc(F)cc3)cnn12
InChIKey: XTTPYAQTALOJAP-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of Escherichia coli recombinant thymidine phosphorylase using thymidine as substrate after 4 to 20 mins by UV spectrophotometry
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 262.27, ALogP 1.89, HBA 4, HBD 2, PSA 65.95, QED 0.66
Compound (SMILES): O=c1[nH]c(=S)[nH]c2c(-c3ccc(Cl)cc3)cnn12
InChIKey: YVEBBPQBQQCCAI-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of Escherichia coli recombinant thymidine phosphorylase using thymidine as substrate after 4 to 20 mins by UV spectrophotometry
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 278.72, ALogP 2.4, HBA 4, HBD 2, PSA 65.95, QED 0.67
Compound (SMILES): O=c1[nH]c(=S)[nH]c2c(-c3ccc(Br)cc3)cnn12
InChIKey: GPHKIRHCXZIUBJ-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of recombinant Escherichia coli thymidine phosphorylase using thymidine as substrate by UV-spectrophotometric analysis
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 323.18, ALogP 2.51, HBA 4, HBD 2, PSA 65.95, QED 0.68
Compound (SMILES): O=c1[nH]c(=S)[nH]c2c(-c3ccc(C(F)(F)F)cc3)cnn12
InChIKey: IHUFIQUSTCIJRY-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of recombinant Escherichia coli thymidine phosphorylase using thymidine as substrate by UV-spectrophotometric analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 312.28, ALogP 2.77, HBA 4, HBD 2, PSA 65.95, QED 0.68
Compound (SMILES): Cc1ccc(-c2cnn3c(=O)[nH]c(=S)[nH]c23)cc1
InChIKey: IKFNXLVQIMEZGW-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of Escherichia coli recombinant thymidine phosphorylase using thymidine as substrate after 4 to 20 mins by UV spectrophotometry
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 258.31, ALogP 2.06, HBA 4, HBD 2, PSA 65.95, QED 0.66
Compound (SMILES): CC(C)(C)c1ccc(-c2cnn3c(=O)[nH]c(=S)[nH]c23)cc1
InChIKey: RROJQTPDINGCMU-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of recombinant Escherichia coli thymidine phosphorylase using thymidine as substrate by UV-spectrophotometric analysis
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 300.39, ALogP 3.04, HBA 4, HBD 2, PSA 65.95, QED 0.68
Compound (SMILES): COc1ccc(-c2cnn3c(=O)[nH]c(=S)[nH]c23)cc1
InChIKey: WHPLIVQCNLWZSB-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of recombinant Escherichia coli thymidine phosphorylase using thymidine as substrate by UV-spectrophotometric analysis
Measurement: IC50 = 39700 nM (pChEMBL 4.400000095367432)
Descriptors: MW 274.31, ALogP 1.76, HBA 5, HBD 2, PSA 75.18, QED 0.7
Compound (SMILES): CCOc1ccc(-c2cnn3c(=O)[nH]c(=S)[nH]c23)cc1
InChIKey: ADBXBMJLEKGITM-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of Escherichia coli recombinant thymidine phosphorylase using thymidine as substrate after 4 to 20 mins by UV spectrophotometry
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 288.33, ALogP 2.15, HBA 5, HBD 2, PSA 75.18, QED 0.72
Compound (SMILES): O=c1[nH]c(=S)[nH]c2c(-c3ccc([N+](=O)[O-])cc3)cnn12
InChIKey: CATRVMRSTZHGQT-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of recombinant Escherichia coli thymidine phosphorylase using thymidine as substrate by UV-spectrophotometric analysis
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 289.28, ALogP 1.66, HBA 6, HBD 2, PSA 109.09, QED 0.42
Compound (SMILES): O=c1[nH]c(=S)[nH]c2c(-c3ccc(I)cc3)cnn12
InChIKey: MEZPBXCMGYIWNV-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of Escherichia coli recombinant thymidine phosphorylase using thymidine as substrate after 4 to 20 mins by UV spectrophotometry
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 370.18, ALogP 2.35, HBA 4, HBD 2, PSA 65.95, QED 0.51
Compound (SMILES): O=c1[nH]c(=S)[nH]c2c(-c3ccc(S(F)(F)(F)(F)F)cc3)cnn12
InChIKey: SDZVGQYBGTZZIB-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of Escherichia coli recombinant thymidine phosphorylase using thymidine as substrate after 4 to 20 mins by UV spectrophotometry
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 370.33, ALogP 4.4, HBA 4, HBD 2, PSA 65.95, QED 0.52
Compound (SMILES): O=c1[nH]c(=S)[nH]c2ccnn12
InChIKey: OOXVDMMAVZXHFW-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of recombinant Escherichia coli thymidine phosphorylase using thymidine as substrate by UV-spectrophotometric analysis
Measurement: IC50 = 68200 nM (pChEMBL 4.170000076293945)
Descriptors: MW 168.18, ALogP 0.08, HBA 4, HBD 2, PSA 65.95, QED 0.55
Compound (SMILES): Cc1cc2[nH]c(=S)[nH]c(=O)n2n1
InChIKey: COEMULFSIHJMSY-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of Escherichia coli recombinant thymidine phosphorylase using thymidine as substrate after 4 to 20 mins by UV spectrophotometry
Measurement: IC50 = 79400 nM (pChEMBL 4.099999904632568)
Descriptors: MW 182.21, ALogP 0.39, HBA 4, HBD 2, PSA 65.95, QED 0.58
Compound (SMILES): CC(C)(C)c1cc2[nH]c(=S)[nH]c(=O)n2n1
InChIKey: DCWAJKBRVZWXPQ-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of Escherichia coli recombinant thymidine phosphorylase using thymidine as substrate after 4 to 20 mins by UV spectrophotometry
Measurement: IC50 = 29100 nM (pChEMBL 4.539999961853027)
Descriptors: MW 224.29, ALogP 1.38, HBA 4, HBD 2, PSA 65.95, QED 0.66
Compound (SMILES): CC(C)NC(=O)NS(=O)(=O)c1cc(C#N)ccc1Oc1ccc(Br)cc1
InChIKey: JBYSSJKNZQTVMF-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human thromboxane A2 receptor beta over-expressed in HEK293 cells assessed as inhibition of U-46619-induced intracellular calcium mobilization mobilization by fluorescence assay
Measurement: IC50 = 9130 nM (pChEMBL 5.039999961853027)
Descriptors: MW 438.3, ALogP 3.51, HBA 5, HBD 2, PSA 108.29, QED 0.74
Compound (SMILES): CC(C)(C)NC(=O)NS(=O)(=O)c1cc(C#N)ccc1Oc1ccc(Br)cc1
InChIKey: JZTCUENBIGGPKM-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human thromboxane A2 receptor beta over-expressed in HEK293 cells assessed as inhibition of U-46619-induced intracellular calcium mobilization mobilization by fluorescence assay
Measurement: IC50 = 5310 nM (pChEMBL 5.28000020980835)
Descriptors: MW 452.33, ALogP 3.9, HBA 5, HBD 2, PSA 108.29, QED 0.73
Compound (SMILES): CCCCCNC(=O)NS(=O)(=O)c1cc(C#N)ccc1Oc1ccc(Br)cc1
InChIKey: XIBSCZCTPGOCOU-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human thromboxane A2 receptor beta over-expressed in HEK293 cells assessed as inhibition of U-46619-induced intracellular calcium mobilization mobilization by fluorescence assay
Measurement: IC50 = 9540 nM (pChEMBL 5.019999980926514)
Descriptors: MW 466.36, ALogP 4.29, HBA 5, HBD 2, PSA 108.29, QED 0.56
Compound (SMILES): CC(C)NC(=O)NS(=O)(=O)c1cc(C#N)ccc1Oc1ccc(I)cc1
InChIKey: JMAOUJSLUFPIRP-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human thromboxane A2 receptor beta over-expressed in HEK293 cells assessed as inhibition of U-46619-induced intracellular calcium mobilization mobilization by fluorescence assay
Measurement: IC50 = 9490 nM (pChEMBL 5.019999980926514)
Descriptors: MW 485.3, ALogP 3.35, HBA 5, HBD 2, PSA 108.29, QED 0.63
Compound (SMILES): CC(C)(C)NC(=O)NS(=O)(=O)c1cc(C#N)ccc1Oc1ccc(I)cc1
InChIKey: KBUDYLOHLBGPNA-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human thromboxane A2 receptor beta over-expressed in HEK293 cells assessed as inhibition of U-46619-induced intracellular calcium mobilization mobilization by fluorescence assay
Measurement: IC50 = 5540 nM (pChEMBL 5.260000228881836)
Descriptors: MW 499.33, ALogP 3.74, HBA 5, HBD 2, PSA 108.29, QED 0.62
Compound (SMILES): CCCCCNC(=O)NS(=O)(=O)c1cc(C#N)ccc1Oc1ccc(I)cc1
InChIKey: QHWUIKXEVNVXDI-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human thromboxane A2 receptor beta over-expressed in HEK293 cells assessed as inhibition of U-46619-induced intracellular calcium mobilization mobilization by fluorescence assay
Measurement: IC50 = 9490 nM (pChEMBL 5.019999980926514)
Descriptors: MW 513.36, ALogP 4.13, HBA 5, HBD 2, PSA 108.29, QED 0.41
Compound (SMILES): CC(C)NC(=O)NS(=O)(=O)c1cc(C#N)ccc1Nc1ccc(F)cc1
InChIKey: QQVNWMUSVOERNH-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human thromboxane A2 receptor beta over-expressed in HEK293 cells assessed as inhibition of U-46619-induced intracellular calcium mobilization mobilization by fluorescence assay
Measurement: IC50 = 7830 nM (pChEMBL 5.110000133514404)
Descriptors: MW 376.41, ALogP 2.84, HBA 5, HBD 3, PSA 111.09, QED 0.74
Compound (SMILES): CC(C)(C)NC(=O)NS(=O)(=O)c1cc(C#N)ccc1Nc1ccc(F)cc1
InChIKey: IXNJTCFWJUDJQE-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human thromboxane A2 receptor beta over-expressed in HEK293 cells assessed as inhibition of U-46619-induced intracellular calcium mobilization mobilization by fluorescence assay
Measurement: IC50 = 4910 nM (pChEMBL 5.309999942779541)
Descriptors: MW 390.44, ALogP 3.23, HBA 5, HBD 3, PSA 111.09, QED 0.74
Compound (SMILES): CCCCCNC(=O)NS(=O)(=O)c1cc(C#N)ccc1Nc1ccc(F)cc1
InChIKey: DQIXZWCIAOTRGA-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human thromboxane A2 receptor beta over-expressed in HEK293 cells assessed as inhibition of U-46619-induced intracellular calcium mobilization mobilization by fluorescence assay
Measurement: IC50 = 6450 nM (pChEMBL 5.190000057220459)
Descriptors: MW 404.47, ALogP 3.62, HBA 5, HBD 3, PSA 111.09, QED 0.58
Compound (SMILES): Cc1ccccc1Oc1ccc(C#N)cc1S(=O)(=O)NC(=O)NC(C)C
InChIKey: OUTIFSWPVBTONJ-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human thromboxane A2 receptor beta over-expressed in HEK293 cells assessed as inhibition of U-46619-induced intracellular calcium mobilization mobilization by fluorescence assay
Measurement: IC50 = 6130 nM (pChEMBL 5.210000038146973)
Descriptors: MW 373.43, ALogP 3.06, HBA 5, HBD 2, PSA 108.29, QED 0.84
Compound (SMILES): Cc1ccccc1Oc1ccc(C#N)cc1S(=O)(=O)NC(=O)NC(C)(C)C
InChIKey: VMQBTRMQPIHELR-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human thromboxane A2 receptor beta over-expressed in HEK293 cells assessed as inhibition of U-46619-induced intracellular calcium mobilization mobilization by fluorescence assay
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 387.46, ALogP 3.45, HBA 5, HBD 2, PSA 108.29, QED 0.84
Compound (SMILES): CCCCCNC(=O)NS(=O)(=O)c1cc(C#N)ccc1Oc1ccccc1C
InChIKey: WJEWLIRDCSZGBL-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human thromboxane A2 receptor beta over-expressed in HEK293 cells assessed as inhibition of U-46619-induced intracellular calcium mobilization mobilization by fluorescence assay
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 401.49, ALogP 3.84, HBA 5, HBD 2, PSA 108.29, QED 0.65
Compound (SMILES): Cc1cccc(Oc2ccc(C#N)cc2S(=O)(=O)NC(=O)NC(C)C)c1
InChIKey: XWNRCAHBDJBJRN-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human thromboxane A2 receptor beta over-expressed in HEK293 cells assessed as inhibition of U-46619-induced intracellular calcium mobilization mobilization by fluorescence assay
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 373.43, ALogP 3.06, HBA 5, HBD 2, PSA 108.29, QED 0.84
Compound (SMILES): Cc1cccc(Oc2ccc(C#N)cc2S(=O)(=O)NC(=O)NC(C)(C)C)c1
InChIKey: HTDQJSDBTIZCHX-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human thromboxane A2 receptor beta over-expressed in HEK293 cells assessed as inhibition of U-46619-induced intracellular calcium mobilization mobilization by fluorescence assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 387.46, ALogP 3.45, HBA 5, HBD 2, PSA 108.29, QED 0.84
Compound (SMILES): CCCCCNC(=O)NS(=O)(=O)c1cc(C#N)ccc1Oc1cccc(C)c1
InChIKey: DZIAGOHVRJMYIZ-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human thromboxane A2 receptor beta over-expressed in HEK293 cells assessed as inhibition of U-46619-induced intracellular calcium mobilization mobilization by fluorescence assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 401.49, ALogP 3.84, HBA 5, HBD 2, PSA 108.29, QED 0.65
Compound (SMILES): Cc1ccc(Oc2ccc(C#N)cc2S(=O)(=O)NC(=O)NC(C)C)cc1
InChIKey: OVNDGMOJVDMAFE-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human thromboxane A2 receptor beta over-expressed in HEK293 cells assessed as inhibition of U-46619-induced intracellular calcium mobilization mobilization by fluorescence assay
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 373.43, ALogP 3.06, HBA 5, HBD 2, PSA 108.29, QED 0.84
Compound (SMILES): Cc1ccc(Oc2ccc(C#N)cc2S(=O)(=O)NC(=O)NC(C)(C)C)cc1
InChIKey: RHGQQJBPMLIXAP-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human thromboxane A2 receptor beta over-expressed in HEK293 cells assessed as inhibition of U-46619-induced intracellular calcium mobilization mobilization by fluorescence assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 387.46, ALogP 3.45, HBA 5, HBD 2, PSA 108.29, QED 0.84
Compound (SMILES): CCCCCNC(=O)NS(=O)(=O)c1cc(C#N)ccc1Oc1ccc(C)cc1
InChIKey: AMTRTEPEPPVGBR-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human thromboxane A2 receptor beta over-expressed in HEK293 cells assessed as inhibition of U-46619-induced intracellular calcium mobilization mobilization by fluorescence assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 401.49, ALogP 3.84, HBA 5, HBD 2, PSA 108.29, QED 0.65
Compound (SMILES): Cc1ccccc1Nc1ccc(C#N)cc1S(=O)(=O)NC(=O)NC(C)C
InChIKey: UDULVWKAFXLLKY-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human thromboxane A2 receptor beta over-expressed in HEK293 cells assessed as inhibition of U-46619-induced intracellular calcium mobilization mobilization by fluorescence assay
Measurement: IC50 = 10120 nM (pChEMBL 5)
Descriptors: MW 372.45, ALogP 3.01, HBA 5, HBD 3, PSA 111.09, QED 0.75
Compound (SMILES): Cc1ccccc1Nc1ccc(C#N)cc1S(=O)(=O)NC(=O)NC(C)(C)C
InChIKey: BITMRSCNJDVZIS-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human thromboxane A2 receptor beta over-expressed in HEK293 cells assessed as inhibition of U-46619-induced intracellular calcium mobilization mobilization by fluorescence assay
Measurement: IC50 = 4780 nM (pChEMBL 5.320000171661377)
Descriptors: MW 386.48, ALogP 3.4, HBA 5, HBD 3, PSA 111.09, QED 0.75
Compound (SMILES): CCCCCNC(=O)NS(=O)(=O)c1cc(C#N)ccc1Nc1ccccc1C
InChIKey: OUFDKLAHAGKVDZ-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human thromboxane A2 receptor beta over-expressed in HEK293 cells assessed as inhibition of U-46619-induced intracellular calcium mobilization mobilization by fluorescence assay
Measurement: IC50 = 7850 nM (pChEMBL 5.110000133514404)
Descriptors: MW 400.5, ALogP 3.79, HBA 5, HBD 3, PSA 111.09, QED 0.58
Compound (SMILES): Cc1cccc(Nc2ccc(C#N)cc2S(=O)(=O)NC(=O)NC(C)C)c1
InChIKey: LYVBAATUDFQMCH-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human thromboxane A2 receptor beta over-expressed in HEK293 cells assessed as inhibition of U-46619-induced intracellular calcium mobilization mobilization by fluorescence assay
Measurement: IC50 = 9110 nM (pChEMBL 5.039999961853027)
Descriptors: MW 372.45, ALogP 3.01, HBA 5, HBD 3, PSA 111.09, QED 0.75
Compound (SMILES): Cc1cccc(Nc2ccc(C#N)cc2S(=O)(=O)NC(=O)NC(C)(C)C)c1
InChIKey: YRZDYPYFBBTIEL-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human thromboxane A2 receptor beta over-expressed in HEK293 cells assessed as inhibition of U-46619-induced intracellular calcium mobilization mobilization by fluorescence assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 386.48, ALogP 3.4, HBA 5, HBD 3, PSA 111.09, QED 0.75
Compound (SMILES): CCCCCNC(=O)NS(=O)(=O)c1cc(C#N)ccc1Nc1cccc(C)c1
InChIKey: RFERSOCUKWHMKG-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human thromboxane A2 receptor beta over-expressed in HEK293 cells assessed as inhibition of U-46619-induced intracellular calcium mobilization mobilization by fluorescence assay
Measurement: IC50 = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 400.5, ALogP 3.79, HBA 5, HBD 3, PSA 111.09, QED 0.58
Compound (SMILES): Cc1ccc(Nc2ccc(C#N)cc2S(=O)(=O)NC(=O)NC(C)C)cc1
InChIKey: ASEUFEDRJWDPIT-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human thromboxane A2 receptor beta over-expressed in HEK293 cells assessed as inhibition of U-46619-induced intracellular calcium mobilization mobilization by fluorescence assay
Measurement: IC50 = 4220 nM (pChEMBL 5.380000114440918)
Descriptors: MW 372.45, ALogP 3.01, HBA 5, HBD 3, PSA 111.09, QED 0.75
Compound (SMILES): Cc1ccc(Nc2ccc(C#N)cc2S(=O)(=O)NC(=O)NC(C)(C)C)cc1
InChIKey: ZERPFQFRVVOCFL-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human thromboxane A2 receptor beta over-expressed in HEK293 cells assessed as inhibition of U-46619-induced intracellular calcium mobilization mobilization by fluorescence assay
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 386.48, ALogP 3.4, HBA 5, HBD 3, PSA 111.09, QED 0.75
Compound (SMILES): CCCCCNC(=O)NS(=O)(=O)c1cc(C#N)ccc1Nc1ccc(C)cc1
InChIKey: JTBDQMPZEKAJMD-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human thromboxane A2 receptor beta over-expressed in HEK293 cells assessed as inhibition of U-46619-induced intracellular calcium mobilization mobilization by fluorescence assay
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 400.5, ALogP 3.79, HBA 5, HBD 3, PSA 111.09, QED 0.58
Compound (SMILES): CC(C)NC(=O)NS(=O)(=O)c1cc(C#N)ccc1Oc1ccc(F)cc1
InChIKey: ITWJEJOCAHTSDD-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human thromboxane A2 receptor beta over-expressed in HEK293 cells assessed as inhibition of U-46619-induced intracellular calcium mobilization mobilization by fluorescence assay
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 377.4, ALogP 2.89, HBA 5, HBD 2, PSA 108.29, QED 0.83
Compound (SMILES): CC(C)(C)NC(=O)NS(=O)(=O)c1cc(C#N)ccc1Oc1ccc(F)cc1
InChIKey: KPXBMBHMKZGRRP-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human thromboxane A2 receptor beta over-expressed in HEK293 cells assessed as inhibition of U-46619-induced intracellular calcium mobilization mobilization by fluorescence assay
Measurement: IC50 = 3890 nM (pChEMBL 5.409999847412109)
Descriptors: MW 391.42, ALogP 3.28, HBA 5, HBD 2, PSA 108.29, QED 0.83
Compound (SMILES): CCCCCNC(=O)NS(=O)(=O)c1cc(C#N)ccc1Oc1ccc(F)cc1
InChIKey: DBYFARRCANGXNO-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human thromboxane A2 receptor beta over-expressed in HEK293 cells assessed as inhibition of U-46619-induced intracellular calcium mobilization mobilization by fluorescence assay
Measurement: IC50 = 9530 nM (pChEMBL 5.019999980926514)
Descriptors: MW 405.45, ALogP 3.67, HBA 5, HBD 2, PSA 108.29, QED 0.65
Compound (SMILES): C=C1[C@H]2CC[C@H]3[C@]4(C)CCC[C@@](C)(C(=O)O)[C@H]4CC[C@]3(C2)[C@H]1O
InChIKey: GVGJRXSJJHLPGZ-KDAKKWOESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cell microsomes assessed as inhibition of [3H]cortisone conversion to [3H]cortisol by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 318.46, ALogP 4.01, HBA 2, HBD 2, PSA 57.53, QED 0.72
Compound (SMILES): C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)NC(=O)Nc4ccc(F)cc4)[C@@H]2CC[C@H]1C3
InChIKey: PBXADCZDDJNKAG-SOPYJPCSSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 410.58, ALogP 6.67, HBA 1, HBD 2, PSA 41.13, QED 0.53
Compound (SMILES): C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)NC(=O)NC45CC6CC(CC(C6)C4)C5)[C@@H]2CC[C@H]1C3
InChIKey: HJWWPMKMOZZXEP-LWYVQLAGSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 450.71, ALogP 6.98, HBA 1, HBD 2, PSA 41.13, QED 0.44
Compound (SMILES): C=C1[C@H]2C[C@H](O)[C@H]3[C@]4(C)CCC[C@@](C)(NC(=O)Nc5ccccc5)[C@H]4CC[C@]3(C2)[C@@H]1O
InChIKey: PPFJQJCUBXHPMC-RREXJYQDSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cell microsomes assessed as inhibition of [3H]cortisone conversion to [3H]cortisol by scintillation proximity assay
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 424.59, ALogP 4.47, HBA 3, HBD 4, PSA 81.59, QED 0.53
Compound (SMILES): C=C1[C@H]2C[C@H](O)[C@H]3[C@]4(C)CCC[C@@](C)(NC(=O)Nc5ccc(F)cc5)[C@H]4CC[C@]3(C2)[C@@H]1O
InChIKey: WZBMHZHKXSXVOJ-DHWOETJDSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 442.58, ALogP 4.61, HBA 3, HBD 4, PSA 81.59, QED 0.51
Compound (SMILES): C=C1[C@H]2C[C@H](O)[C@H]3[C@]4(C)CCC[C@@](C)(NC(=O)Nc5cccc6ccccc56)[C@H]4CC[C@]3(C2)[C@@H]1O
InChIKey: XGYMDBRMYXHDIS-TWUALPNMSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 474.65, ALogP 5.62, HBA 3, HBD 4, PSA 81.59, QED 0.43
Compound (SMILES): C=C1[C@H]2C[C@H](O)[C@H]3[C@]4(C)CCC[C@@](C)(NC(=O)NC5CCCCC5)[C@H]4CC[C@]3(C2)[C@@H]1O
InChIKey: XCRWPEYIRHEUAU-RREXJYQDSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 430.63, ALogP 4.28, HBA 3, HBD 4, PSA 81.59, QED 0.49
Compound (SMILES): C=C1[C@H]2C[C@H](O)[C@H]3[C@]4(C)CCC[C@@](C)(NC(=O)NC56CC7CC(CC(C7)C5)C6)[C@H]4CC[C@]3(C2)[C@@H]1O
InChIKey: OTWYJTIJUNJWDN-NPOGNBAGSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 482.71, ALogP 4.92, HBA 3, HBD 4, PSA 81.59, QED 0.42
Compound (SMILES): C[C@@H]1CC(n2c(=O)[nH]c3ccccc32)C[C@@H](C)N1C(=O)c1cc(Cl)c(N)c(Cl)c1
InChIKey: AOWNYHBHZWHKOU-VXGBXAGGSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16232
Assay: Inhibition of rat 11beta-HSD1
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 433.34, ALogP 4.47, HBA 4, HBD 2, PSA 84.12, QED 0.59
Compound (SMILES): C[C@@]1(CO)CCC[C@]2(C)[C@@H]1CC[C@@]13C[C@H](CC[C@H]12)[C@@](O)(CO)C3
InChIKey: VAKACABDOYKFHJ-CUPSPLGBSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in HEK293 cell microsomes assessed as inhibition of [3H]cortisone conversion to [3H]cortisol by scintillation proximity assay
Measurement: IC50 = 2805 nM (pChEMBL 5.550000190734863)
Descriptors: MW 322.49, ALogP 3.12, HBA 3, HBD 3, PSA 60.69, QED 0.73
Compound (SMILES): C=C1[C@H]2C[C@H](OC(=S)SC)[C@H]3[C@]4(C)CCC[C@@](C)(C(=O)O)[C@H]4CC[C@]3(C2)[C@@H]1O
InChIKey: IDZGFTWAKKXSDG-DUWCLZLWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 424.63, ALogP 4.65, HBA 5, HBD 2, PSA 66.76, QED 0.5
Compound (SMILES): C=C1[C@H]2C[C@H](OC(C)=O)[C@H]3[C@]4(C)CCC[C@@](C)(C(=O)O)[C@H]4CC[C@]3(C2)[C@@H]1O
InChIKey: XQWQGYFKRGMOKB-JJAPNAJXSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cell microsomes assessed as inhibition of [3H]cortisone conversion to [3H]cortisol by scintillation proximity assay
Measurement: IC50 = 116.4 nM (pChEMBL 6.929999828338623)
Descriptors: MW 376.49, ALogP 3.55, HBA 4, HBD 2, PSA 83.83, QED 0.57
Compound (SMILES): CC(C)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1
InChIKey: AULIWGZOOCESSR-WDSOQIARSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus Chymotrypsin-like protease using H-Thr-Ser-Ala-Val-Leu-Gln-Ser-Gly-Phe-Arg-Lys-NH2 as substrate by fluorescence assay
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 486.64, ALogP 3.07, HBA 6, HBD 3, PSA 117.26, QED 0.42
Compound (SMILES): CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1
InChIKey: YRLOZXQSJYDRSL-SZMVWBNQSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus Chymotrypsin-like protease using H-Thr-Ser-Ala-Val-Leu-Gln-Ser-Gly-Phe-Arg-Lys-NH2 as substrate by fluorescence assay
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 502.64, ALogP 3.43, HBA 7, HBD 3, PSA 126.49, QED 0.45
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1
InChIKey: AJRQIXBBIDPNGK-BVSLBCMMSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus Chymotrypsin-like protease using H-Thr-Ser-Ala-Val-Leu-Gln-Ser-Gly-Phe-Arg-Lys-NH2 as substrate by fluorescence assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 536.65, ALogP 3.83, HBA 7, HBD 3, PSA 126.49, QED 0.32
Compound (SMILES): CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1
InChIKey: PKQDYCYHDMTDFY-BVSLBCMMSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus Chymotrypsin-like protease using H-Thr-Ser-Ala-Val-Leu-Gln-Ser-Gly-Phe-Arg-Lys-NH2 as substrate by fluorescence assay
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 536.65, ALogP 3.98, HBA 7, HBD 3, PSA 126.49, QED 0.3
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1
InChIKey: OMXJEJZIGLOSHY-VCOUNFBDSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus Chymotrypsin-like protease using H-Thr-Ser-Ala-Val-Leu-Gln-Ser-Gly-Phe-Arg-Lys-NH2 as substrate by fluorescence assay
Measurement: Ki = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 522.63, ALogP 3.44, HBA 7, HBD 3, PSA 126.49, QED 0.35
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1
InChIKey: ITLFPIFIKNWZHV-FAHLNCGFSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus Chymotrypsin-like protease using H-Thr-Ser-Ala-Val-Leu-Gln-Ser-Gly-Phe-Arg-Lys-NH2 as substrate by fluorescence assay
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 536.65, ALogP 3.83, HBA 7, HBD 3, PSA 126.49, QED 0.32
Compound (SMILES): CSCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1
InChIKey: MQJSHQGSYAMATO-JBACZVJFSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus Chymotrypsin-like protease using H-Thr-Ser-Ala-Val-Leu-Gln-Ser-Gly-Phe-Arg-Lys-NH2 as substrate by fluorescence assay
Measurement: Ki = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 554.69, ALogP 3.54, HBA 8, HBD 3, PSA 126.49, QED 0.29
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1)OCc1ccccc1
InChIKey: FBLUGKNIULNKCU-HVCNVCAESA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus Chymotrypsin-like protease using H-Thr-Ser-Ala-Val-Leu-Gln-Ser-Gly-Phe-Arg-Lys-NH2 as substrate by fluorescence assay
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 570.67, ALogP 4.03, HBA 7, HBD 3, PSA 126.49, QED 0.23
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1
InChIKey: WBKNRMHSHXAUJE-BVSLBCMMSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus Chymotrypsin-like protease using H-Thr-Ser-Ala-Val-Leu-Gln-Ser-Gly-Phe-Arg-Lys-NH2 as substrate by fluorescence assay
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 520.66, ALogP 3.26, HBA 6, HBD 3, PSA 117.26, QED 0.34
Compound (SMILES): COc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(=O)c2nc3ccccc3s2)cc1
InChIKey: RKPRAVWHLWEYOD-VJBMBRPKSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus Chymotrypsin-like protease using H-Thr-Ser-Ala-Val-Leu-Gln-Ser-Gly-Phe-Arg-Lys-NH2 as substrate by fluorescence assay
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 550.68, ALogP 3.27, HBA 7, HBD 3, PSA 126.49, QED 0.3
Compound (SMILES): COc1ccc(CCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(=O)c2nc3ccccc3s2)cc1
InChIKey: HEVGAFYDYPEGEP-OYDLWJJNSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus Chymotrypsin-like protease using H-Thr-Ser-Ala-Val-Leu-Gln-Ser-Gly-Phe-Arg-Lys-NH2 as substrate by fluorescence assay
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 564.71, ALogP 3.66, HBA 7, HBD 3, PSA 126.49, QED 0.27
Compound (SMILES): CCC(C#N)(CC)Nc1nc(NC)nc(-n2cncn2)n1
InChIKey: AQTLNSKLZWRJEV-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human full length PDE4A4 expressed in baculovirus infected sf21 cells
Measurement: IC50 = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 287.33, ALogP 0.99, HBA 9, HBD 2, PSA 117.23, QED 0.81
Compound (SMILES): CCC(C)(C#N)Nc1nc(NC)nc(-n2cncn2)n1
InChIKey: ZKZBZWBAQLTPAQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human full length PDE4A4 expressed in baculovirus infected sf21 cells
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 273.3, ALogP 0.6, HBA 9, HBD 2, PSA 117.23, QED 0.81