lovingscience/chembl-v37-raw-activities huggingface dataset:
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 (unknown origin) assessed as inhibition of GTPgammaS binding after 1 hr by scintillation counting analysis
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
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: Displacement of [125I]-AZ11931285 from P2Y12 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
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: Antagonist activity at P2Y12 receptor (unknown origin) assessed as inhibition of GTPgammaS binding after 1 hr by scintillation counting analysis
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
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 in human washed platelets assessed as inhibition of fibrinogen-induced aggregation
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
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: Displacement of [125I]-AZ11931285 from P2Y12 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
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: Antagonist activity at P2Y12 receptor (unknown origin) assessed as inhibition of GTPgammaS binding after 1 hr by scintillation counting analysis
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
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: Antagonist activity at P2Y12 receptor (unknown origin) assessed as inhibition of GTPgammaS binding after 1 hr by scintillation counting analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
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: Displacement of [125I]-AZ11931285 from P2Y12 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
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 (unknown origin) assessed as inhibition of GTPgammaS binding after 1 hr by scintillation counting analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
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: Displacement of [125I]-AZ11931285 from P2Y12 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
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: Antagonist activity at P2Y12 receptor (unknown origin) assessed as inhibition of GTPgammaS binding after 1 hr by scintillation counting analysis
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
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: Antagonist activity at P2Y12 receptor (unknown origin) assessed as inhibition of GTPgammaS binding after 1 hr by scintillation counting analysis
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
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: Antagonist activity at P2Y12 receptor (unknown origin) assessed as inhibition of GTPgammaS binding after 1 hr by scintillation counting analysis
Measurement: IC50 = 990 nM (pChEMBL 6)
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: Displacement of [125I]-AZ11931285 from P2Y12 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
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: Displacement of [125I]-AZ11931285 from P2Y12 receptor (unknown origin) 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): CNc1nc(NC2(C#N)CCCCC2)nc(-n2cnc(C)n2)n1
InChIKey: VQLIAAOMYQTUKO-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 nM (pChEMBL 9)
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: 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 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 324.35, ALogP 1, HBA 10, HBD 2, PSA 141.02, QED 0.84
Compound (SMILES): CC(C)(C)c1cc2[nH]c(=S)[nH]c(=O)n2n1
InChIKey: DCWAJKBRVZWXPQ-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human recombinant thymidine phosphorylase expressed in Escherichia coli assessed as conversion of thymidine to thymine after 4 to 20 mins by spectrophotometric analysis
Measurement: IC50 = 55700 nM (pChEMBL 4.25)
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 alpha over-expressed in HEK293 cells assessed as inhibition of U-46619-induced intracellular calcium mobilization by fluorescence assay
Measurement: IC50 = 9470 nM (pChEMBL 5.019999980926514)
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 alpha over-expressed in HEK293 cells assessed as inhibition of U-46619-induced intracellular calcium mobilization by fluorescence assay
Measurement: IC50 = 5880 nM (pChEMBL 5.230000019073486)
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 alpha over-expressed in HEK293 cells assessed as inhibition of U-46619-induced intracellular calcium mobilization by fluorescence assay
Measurement: IC50 = 8520 nM (pChEMBL 5.070000171661377)
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 alpha over-expressed in HEK293 cells assessed as inhibition of U-46619-induced intracellular calcium mobilization by fluorescence assay
Measurement: IC50 = 9520 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 alpha over-expressed in HEK293 cells assessed as inhibition of U-46619-induced intracellular calcium mobilization by fluorescence assay
Measurement: IC50 = 5520 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 alpha over-expressed in HEK293 cells assessed as inhibition of U-46619-induced intracellular calcium mobilization by fluorescence assay
Measurement: IC50 = 9520 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 alpha over-expressed in HEK293 cells assessed as inhibition of U-46619-induced intracellular calcium mobilization by fluorescence assay
Measurement: IC50 = 8170 nM (pChEMBL 5.090000152587891)
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 alpha over-expressed in HEK293 cells assessed as inhibition of U-46619-induced intracellular calcium mobilization by fluorescence assay
Measurement: IC50 = 4640 nM (pChEMBL 5.329999923706055)
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 alpha over-expressed in HEK293 cells assessed as inhibition of U-46619-induced intracellular calcium mobilization by fluorescence assay
Measurement: IC50 = 6780 nM (pChEMBL 5.170000076293945)
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 alpha over-expressed in HEK293 cells assessed as inhibition of U-46619-induced intracellular calcium mobilization by fluorescence assay
Measurement: IC50 = 8680 nM (pChEMBL 5.059999942779541)
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 alpha over-expressed in HEK293 cells assessed as inhibition of U-46619-induced intracellular calcium mobilization by fluorescence assay
Measurement: IC50 = 3690 nM (pChEMBL 5.429999828338623)
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 alpha over-expressed in HEK293 cells assessed as inhibition of U-46619-induced intracellular calcium mobilization by fluorescence assay
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
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 alpha over-expressed in HEK293 cells assessed as inhibition of U-46619-induced intracellular calcium mobilization by fluorescence assay
Measurement: IC50 = 2380 nM (pChEMBL 5.619999885559082)
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 alpha over-expressed in HEK293 cells assessed as inhibition of U-46619-induced intracellular calcium mobilization by fluorescence assay
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
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 alpha over-expressed in HEK293 cells assessed as inhibition of U-46619-induced intracellular calcium mobilization by fluorescence assay
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
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 alpha over-expressed in HEK293 cells assessed as inhibition of U-46619-induced intracellular calcium mobilization by fluorescence assay
Measurement: IC50 = 3050 nM (pChEMBL 5.519999980926514)
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 alpha over-expressed in HEK293 cells assessed as inhibition of U-46619-induced intracellular calcium mobilization by fluorescence assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
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 alpha over-expressed in HEK293 cells assessed as inhibition of U-46619-induced intracellular calcium mobilization by fluorescence assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
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 alpha over-expressed in HEK293 cells assessed as inhibition of U-46619-induced intracellular calcium mobilization by fluorescence assay
Measurement: IC50 = 7240 nM (pChEMBL 5.139999866485596)
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 alpha over-expressed in HEK293 cells assessed as inhibition of U-46619-induced intracellular calcium mobilization by fluorescence assay
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
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 alpha over-expressed in HEK293 cells assessed as inhibition of U-46619-induced intracellular calcium mobilization by fluorescence assay
Measurement: IC50 = 3190 nM (pChEMBL 5.5)
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 alpha over-expressed in HEK293 cells assessed as inhibition of U-46619-induced intracellular calcium mobilization by fluorescence assay
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
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 alpha over-expressed in HEK293 cells assessed as inhibition of U-46619-induced intracellular calcium mobilization by fluorescence assay
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
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 alpha over-expressed in HEK293 cells assessed as inhibition of U-46619-induced intracellular calcium mobilization by fluorescence assay
Measurement: IC50 = 2950 nM (pChEMBL 5.53000020980835)
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 alpha over-expressed in HEK293 cells assessed as inhibition of U-46619-induced intracellular calcium mobilization by fluorescence assay
Measurement: IC50 = 4110 nM (pChEMBL 5.389999866485596)
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 alpha over-expressed in HEK293 cells assessed as inhibition of U-46619-induced intracellular calcium mobilization by fluorescence assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
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 alpha over-expressed in HEK293 cells assessed as inhibition of U-46619-induced intracellular calcium mobilization by fluorescence assay
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
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 alpha over-expressed in HEK293 cells assessed as inhibition of U-46619-induced intracellular calcium mobilization by fluorescence assay
Measurement: IC50 = 9620 nM (pChEMBL 5.019999980926514)
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 alpha over-expressed in HEK293 cells assessed as inhibition of U-46619-induced intracellular calcium mobilization by fluorescence assay
Measurement: IC50 = 4350 nM (pChEMBL 5.360000133514404)
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 alpha over-expressed in HEK293 cells assessed as inhibition of U-46619-induced intracellular calcium mobilization by fluorescence assay
Measurement: IC50 = 9430 nM (pChEMBL 5.03000020980835)
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 type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta-HSD2
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 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 = 330.8 nM (pChEMBL 6.480000019073486)
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 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 = 407.3 nM (pChEMBL 6.389999866485596)
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), 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 > 1000 nM (pChEMBL 6)
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 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 = 249 nM (pChEMBL 6.599999904632568)
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 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 = 266.1 nM (pChEMBL 6.579999923706055)
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 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 = 165.4 nM (pChEMBL 6.78000020980835)
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 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 > 1000 nM (pChEMBL 6)
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), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
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), 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 = 910 nM (pChEMBL 6.039999961853027)
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 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 = 770.6 nM (pChEMBL 6.110000133514404)
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), 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 > 1000 nM (pChEMBL 6)
Descriptors: MW 376.49, ALogP 3.55, HBA 4, HBD 2, PSA 83.83, QED 0.57
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: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 536.65, ALogP 3.83, HBA 7, HBD 3, PSA 126.49, QED 0.32
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: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 550.68, ALogP 3.27, HBA 7, HBD 3, PSA 126.49, QED 0.3
Compound (SMILES): CCC(C#N)(CC)Nc1nc(NC)nc(-n2cncn2)n1
InChIKey: AQTLNSKLZWRJEV-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of human recombinant PDE11A
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 287.33, ALogP 0.99, HBA 9, HBD 2, PSA 117.23, QED 0.81
Compound (SMILES): CNc1nc(NC2(C#N)CCCCC2)nc(C2CC2)n1
InChIKey: RAQWULABCGLUNW-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 = 539 nM (pChEMBL 6.269999980926514)
Descriptors: MW 272.36, ALogP 2.43, HBA 6, HBD 2, PSA 86.52, QED 0.88
Compound (SMILES): CNc1nc(C#N)nc(NC2(C#N)CCCCC2)n1
InChIKey: PBUKNJLUWLFHEJ-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 257.3, ALogP 1.42, HBA 7, HBD 2, PSA 110.31, QED 0.84
Compound (SMILES): CNc1nc(NC2(C#N)CCCCC2)nc(OC)n1
InChIKey: NUMTXTPCPDSVTH-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 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 262.32, ALogP 1.56, HBA 7, HBD 2, PSA 95.75, QED 0.85
Compound (SMILES): CNc1nc(NC2(C#N)CCCCC2)nc(SC)n1
InChIKey: CEIVKBVSJHEXIU-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 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 278.39, ALogP 2.27, HBA 7, HBD 2, PSA 86.52, QED 0.82
Compound (SMILES): CNc1nc(NC)nc(NC2(C#N)CCCCC2)n1
InChIKey: RUVRXILFURZNCO-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 261.33, ALogP 1.59, HBA 7, HBD 3, PSA 98.55, QED 0.76
Compound (SMILES): CNc1nc(NC2CCCC2)nc(NC2(C#N)CCCCC2)n1
InChIKey: ONMLSSMIESOHFN-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 315.43, ALogP 2.91, HBA 7, HBD 3, PSA 98.55, QED 0.77
Compound (SMILES): CNc1nc(Nc2ccccc2)nc(NC2(C#N)CCCCC2)n1
InChIKey: NRHRQFCJRZYQAE-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 323.4, ALogP 3.3, HBA 7, HBD 3, PSA 98.55, QED 0.78
Compound (SMILES): CNc1nc(NC2(C#N)CCCCC2)nc(N(C)C)n1
InChIKey: CWKWJZRPKWFYEB-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 275.36, ALogP 1.62, HBA 7, HBD 2, PSA 89.76, QED 0.86
Compound (SMILES): CNc1nc(NC2(C#N)CCCCC2)nc(N2CCCC2)n1
InChIKey: JSWCESCWOFLNEZ-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 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 301.4, ALogP 2.15, HBA 7, HBD 2, PSA 89.76, QED 0.88
Compound (SMILES): CNc1nc(NC2(C#N)CCCCC2)nc(-n2ccnc2)n1
InChIKey: DKLOYHUMKYCZKE-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 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 298.35, ALogP 1.74, HBA 8, HBD 2, PSA 104.34, QED 0.89
Compound (SMILES): CNc1nc(NC2(C#N)CCCCC2)nc(-n2cnc3ccccc32)n1
InChIKey: ULWHJKDQAKFVRB-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 348.41, ALogP 2.89, HBA 8, HBD 2, PSA 104.34, QED 0.75
Compound (SMILES): CNc1nc(NC2(C#N)CCCCC2)nc(-n2cccn2)n1
InChIKey: AEKJLTZHFXMSBO-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 298.35, ALogP 1.74, HBA 8, HBD 2, PSA 104.34, QED 0.89
Compound (SMILES): CNc1nc(NC2(C#N)CCCCC2)nc(-n2cncn2)n1
InChIKey: JYONLQUZAOWQDR-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 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 299.34, ALogP 1.13, HBA 9, HBD 2, PSA 117.23, QED 0.86
Compound (SMILES): CNc1nc(Cl)nc(NC2(C#N)CCCCC2)n1
InChIKey: DSUZHUXAESFEOY-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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 266.74, ALogP 2.21, HBA 6, HBD 2, PSA 86.52, QED 0.87
Compound (SMILES): Cl.Clc1ccc(COC2(c3ccc(Cl)cc3)CNC2)cc1
InChIKey: LAJBINXURZHHIF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35,428 from DAT in Sprague-Dawley rat brain homogenate preincubated for 5 mins prior to radioligand addition measured after 1 hr by scintillation counting analysis
Measurement: Ki = 3830 nM (pChEMBL 5.420000076293945)
Descriptors: MW 308.21, ALogP 4.01, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): Cl.Clc1ccc(C2(OCc3ccc(Cl)c(Cl)c3)CNC2)cc1
InChIKey: MIPNMPCWUVLFRW-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35,428 from DAT in Sprague-Dawley rat brain homogenate preincubated for 5 mins prior to radioligand addition measured after 1 hr by scintillation counting analysis
Measurement: Ki = 3770 nM (pChEMBL 5.420000076293945)
Descriptors: MW 342.65, ALogP 4.66, HBA 2, HBD 1, PSA 21.26, QED 0.87
Compound (SMILES): Cl.Clc1ccc(C2(OCc3ccccc3)CNC2)cc1Cl
InChIKey: BTUMYLVQFIEIKF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35,428 from DAT in Sprague-Dawley rat brain homogenate preincubated for 5 mins prior to radioligand addition measured after 1 hr by scintillation counting analysis
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 308.21, ALogP 4.01, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): Cl.Clc1ccc(COC2(c3ccc(Cl)c(Cl)c3)CNC2)cc1
InChIKey: OANWXYLXHIPMRR-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35,428 from DAT in Sprague-Dawley rat brain homogenate preincubated for 5 mins prior to radioligand addition measured after 1 hr by scintillation counting analysis
Measurement: Ki = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 342.65, ALogP 4.66, HBA 2, HBD 1, PSA 21.26, QED 0.87
Compound (SMILES): Cl.Clc1ccc(COC2(c3ccc(Cl)c(Cl)c3)CNC2)cc1Cl
InChIKey: FBXPDKMIVVQQLU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35,428 from DAT in Sprague-Dawley rat brain homogenate preincubated for 5 mins prior to radioligand addition measured after 1 hr by scintillation counting analysis
Measurement: Ki = 3670 nM (pChEMBL 5.429999828338623)
Descriptors: MW 377.1, ALogP 5.32, HBA 2, HBD 1, PSA 21.26, QED 0.78
Compound (SMILES): CN1CC(OCc2ccccc2)(c2ccccc2)C1.Cl
InChIKey: UFLAOMKICBNJHO-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35,428 from DAT in Sprague-Dawley rat brain homogenate preincubated for 5 mins prior to radioligand addition measured after 1 hr by scintillation counting analysis
Measurement: Ki = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 253.35, ALogP 3.04, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): CN1CC(OCc2ccc(Cl)cc2)(c2ccccc2)C1.Cl
InChIKey: SQZJXQNDEWYYCP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35,428 from DAT in Sprague-Dawley rat brain homogenate preincubated for 5 mins prior to radioligand addition measured after 1 hr by scintillation counting analysis
Measurement: Ki = 3910 nM (pChEMBL 5.409999847412109)
Descriptors: MW 287.79, ALogP 3.7, HBA 2, HBD 0, PSA 12.47, QED 0.85
Compound (SMILES): CN1CC(OCc2ccc(Cl)c(Cl)c2)(c2ccccc2)C1.Cl
InChIKey: NLRXCURQPWGJQS-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35,428 from DAT in Sprague-Dawley rat brain homogenate preincubated for 5 mins prior to radioligand addition measured after 1 hr by scintillation counting analysis
Measurement: Ki = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 322.24, ALogP 4.35, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): CN1CC(OCc2ccccc2)(c2ccc(Cl)cc2)C1.Cl
InChIKey: ROWDRLCDIRYRIZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35,428 from DAT in Sprague-Dawley rat brain homogenate preincubated for 5 mins prior to radioligand addition measured after 1 hr by scintillation counting analysis
Measurement: Ki = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 287.79, ALogP 3.7, HBA 2, HBD 0, PSA 12.47, QED 0.85
Compound (SMILES): CN1CC(OCc2ccc(Cl)cc2)(c2ccc(Cl)cc2)C1.Cl
InChIKey: JRQPBALLGOMKDJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35,428 from DAT in Sprague-Dawley rat brain homogenate preincubated for 5 mins prior to radioligand addition measured after 1 hr by scintillation counting analysis
Measurement: Ki = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 322.24, ALogP 4.35, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): CN1CC(OCc2ccc(Cl)c(Cl)c2)(c2ccc(Cl)cc2)C1.Cl
InChIKey: HFLBQUQARDKBDW-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35,428 from DAT in Sprague-Dawley rat brain homogenate preincubated for 5 mins prior to radioligand addition measured after 1 hr by scintillation counting analysis
Measurement: Ki = 976 nM (pChEMBL 6.010000228881836)
Descriptors: MW 356.68, ALogP 5, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): CN1CC(OCc2ccccc2)(c2ccc(Cl)c(Cl)c2)C1.Cl
InChIKey: JSGFBHWUCPIPDY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35,428 from DAT in Sprague-Dawley rat brain homogenate preincubated for 5 mins prior to radioligand addition measured after 1 hr by scintillation counting analysis
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 322.24, ALogP 4.35, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): CN1CC(OCc2ccc(Cl)cc2)(c2ccc(Cl)c(Cl)c2)C1.Cl
InChIKey: NNYLCSFSRNEMEY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35,428 from DAT in Sprague-Dawley rat brain homogenate preincubated for 5 mins prior to radioligand addition measured after 1 hr by scintillation counting analysis
Measurement: Ki = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 356.68, ALogP 5, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): CN1CC(OCc2ccc(Cl)c(Cl)c2)(c2ccc(Cl)c(Cl)c2)C1.Cl
InChIKey: WEFYTHZCPBFVOM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35,428 from DAT in Sprague-Dawley rat brain homogenate preincubated for 5 mins prior to radioligand addition measured after 1 hr by scintillation counting analysis
Measurement: Ki = 436 nM (pChEMBL 6.360000133514404)
Descriptors: MW 391.12, ALogP 5.66, HBA 2, HBD 0, PSA 12.47, QED 0.67
Compound (SMILES): Cl.c1ccc(COC2(c3ccccc3)CNC2)cc1
InChIKey: GDQMZBKARZJQRG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35,428 from DAT in Sprague-Dawley rat brain homogenate preincubated for 5 mins prior to radioligand addition measured after 1 hr by scintillation counting analysis
Measurement: Ki = 4860 nM (pChEMBL 5.309999942779541)
Descriptors: MW 239.32, ALogP 2.7, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): Clc1ccc(COC2(c3ccccc3)CNC2)cc1.O=C(O)C(=O)O
InChIKey: JQEBDWAUEZZFGQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35,428 from DAT in Sprague-Dawley rat brain homogenate preincubated for 5 mins prior to radioligand addition measured after 1 hr by scintillation counting analysis
Measurement: Ki = 3610 nM (pChEMBL 5.440000057220459)
Descriptors: MW 273.76, ALogP 3.36, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): Clc1ccc(COC2(c3ccccc3)CNC2)cc1Cl.O=C(O)C(=O)O
InChIKey: RBWGSOZMUUHSMW-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35,428 from DAT in Sprague-Dawley rat brain homogenate preincubated for 5 mins prior to radioligand addition measured after 1 hr by scintillation counting analysis
Measurement: Ki = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 308.21, ALogP 4.01, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): Cl.Clc1ccc(C2(OCc3ccccc3)CNC2)cc1
InChIKey: YUCFFGQDNHMKPR-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35,428 from DAT in Sprague-Dawley rat brain homogenate preincubated for 5 mins prior to radioligand addition measured after 1 hr by scintillation counting analysis
Measurement: Ki = 3180 nM (pChEMBL 5.5)
Descriptors: MW 273.76, ALogP 3.36, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): Cc1ccccc1[C@H]1[C@@H]2CN(C3=NC(=O)CO3)C[C@H]2CC[C@@H]1O[C@H](CO)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: VBUOSAKACWCALS-IOOJMYGHSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 570.53, ALogP 5.49, HBA 5, HBD 1, PSA 71.36, QED 0.48
Compound (SMILES): CC(C)(C)C[C@@H]1N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2)[C@@]1(C#N)c1ccc(Cl)cc1
InChIKey: ZSZGGSIFAMXPIG-CPASSRBFSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (unknown origin)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 518.49, ALogP 4.17, HBA 5, HBD 4, PSA 105.38, QED 0.42
Compound (SMILES): CC(C)NC(=O)NS(=O)(=O)c1cc(C#N)ccc1Oc1ccc(Cl)cc1
InChIKey: ACKOXVMZLWNATE-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human thromboxane A2 receptor alpha over-expressed in HEK293 cells assessed as inhibition of U-46619-induced intracellular calcium mobilization by fluorescence assay
Measurement: IC50 = 9460 nM (pChEMBL 5.019999980926514)
Descriptors: MW 393.85, ALogP 3.4, HBA 5, HBD 2, PSA 108.29, QED 0.81
Compound (SMILES): CC(C)(C)NC(=O)NS(=O)(=O)c1cc(C#N)ccc1Oc1ccc(Cl)cc1
InChIKey: BMNOHQHPZFGTJI-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human thromboxane A2 receptor alpha over-expressed in HEK293 cells assessed as inhibition of U-46619-induced intracellular calcium mobilization by fluorescence assay
Measurement: IC50 = 5640 nM (pChEMBL 5.25)
Descriptors: MW 407.88, ALogP 3.79, HBA 5, HBD 2, PSA 108.29, QED 0.8
Compound (SMILES): CCCCCNC(=O)NS(=O)(=O)c1cc(C#N)ccc1Oc1ccc(Cl)cc1
InChIKey: OEUFPEYJICKEDA-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human thromboxane A2 receptor alpha over-expressed in HEK293 cells assessed as inhibition of U-46619-induced intracellular calcium mobilization by fluorescence assay
Measurement: IC50 = 8640 nM (pChEMBL 5.059999942779541)
Descriptors: MW 421.91, ALogP 4.18, HBA 5, HBD 2, PSA 108.29, QED 0.62
Compound (SMILES): COc1cc(/C=C/C(=O)c2c(O)cc(C)c(Cl)c2C)cc(OC)c1OC
InChIKey: GFCYNCSDFDPESB-VOTSOKGWSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1
Measurement: IC50 = 87500 nM (pChEMBL 4.059999942779541)
Descriptors: MW 376.84, ALogP 4.58, HBA 5, HBD 1, PSA 64.99, QED 0.59
Compound (SMILES): CC(C)C[C@H](NC(=O)COc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1
InChIKey: GIQUHGHOCMQIGO-NYVOZVTQSA-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 = 560 nM (pChEMBL 6.25)
Descriptors: MW 536.65, ALogP 3.1, HBA 7, HBD 3, PSA 126.49, QED 0.31