lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1c(C)cc([C@@]2(c3cccc(-c4cncnc4)c3)N=C(C)C(N)=N2)cc1C
InChIKey: PZSMDBYYYKPYFV-QHCPKHFHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using (europium)CEVNLDAEFK(Qsy7) as substrate incubated for 10 mins prior to substrate addition measured after 15 mins by TR-FRET assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 385.47, ALogP 3.8, HBA 6, HBD 1, PSA 85.75, QED 0.74
Compound (SMILES): CC1=NC(c2cccc(-c3cncc(Cl)c3)c2)(C2CC2)N=C1N
InChIKey: BASHYZBACCLMHK-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using (europium)CEVNLDAEFK(Qsy7) as substrate incubated for 10 mins prior to substrate addition measured after 15 mins by TR-FRET assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 324.82, ALogP 3.8, HBA 4, HBD 1, PSA 63.63, QED 0.93
Compound (SMILES): CC#Cc1cncc(-c2cccc(C3(C4CC4)N=C(C)C(N)=N3)c2)c1
InChIKey: TWHSRVVFCICXII-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using (europium)CEVNLDAEFK(Qsy7) as substrate incubated for 10 mins prior to substrate addition measured after 15 mins by TR-FRET assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 328.42, ALogP 3.51, HBA 4, HBD 1, PSA 63.63, QED 0.88
Compound (SMILES): C[C@H](c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1)N1CC(Oc2ccccc2)C1
InChIKey: FHBANDDJQJAZOQ-CQSZACIVSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of human recombinant PDE9 expressed in insect Sf9 cells using [3H]-cGMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 395.46, ALogP 2.3, HBA 7, HBD 1, PSA 85.27, QED 0.71
Compound (SMILES): CC(C)OC(=O)N1c2ccccc2Oc2ccccc21
InChIKey: USSSANRHRXBTLY-UHFFFAOYSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Antagonist activity at human P2X1 receptor by cell-based calcium influx assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 269.3, ALogP 4.48, HBA 3, HBD 0, PSA 38.77, QED 0.77
Compound (SMILES): O=C(OCc1ccccc1)N1c2ccccc2Oc2ccccc21
InChIKey: KGVCOYMLGBNCDW-UHFFFAOYSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Antagonist activity at human P2X1 receptor by cell-based calcium influx assay
Measurement: IC50 = 6520 nM (pChEMBL 5.190000057220459)
Descriptors: MW 317.34, ALogP 5.27, HBA 3, HBD 0, PSA 38.77, QED 0.65
Compound (SMILES): Cc1ccc(COC(=O)N2c3ccccc3Oc3ccccc32)cc1
InChIKey: NVOWNIGGPNJGNW-UHFFFAOYSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Antagonist activity at human P2X1 receptor by cell-based calcium influx assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.37, ALogP 5.58, HBA 3, HBD 0, PSA 38.77, QED 0.62
Compound (SMILES): OC1(c2ccccc2)c2ccccc2N(Cc2ccccc2)c2ccccc21
InChIKey: PEMLUSSWDFVTHU-UHFFFAOYSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Antagonist activity at human P2X1 receptor by cell-based calcium influx assay
Measurement: IC50 = 602 nM (pChEMBL 6.21999979019165)
Descriptors: MW 363.46, ALogP 5.62, HBA 2, HBD 1, PSA 23.47, QED 0.51
Compound (SMILES): Cc1ccc(S(=O)(=O)N2c3ccccc3Oc3ccccc32)cc1
InChIKey: DHZNMEIBMACSFH-UHFFFAOYSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Antagonist activity at human P2X1 receptor by cell-based calcium influx assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 337.4, ALogP 4.63, HBA 3, HBD 0, PSA 46.61, QED 0.68
Compound (SMILES): O=C(NCCc1ccccc1)N1c2ccccc2Oc2ccccc21
InChIKey: PTLRJNRRUGVPRK-UHFFFAOYSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Antagonist activity at human P2X1 receptor by cell-based calcium influx assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.39, ALogP 4.88, HBA 2, HBD 1, PSA 41.57, QED 0.74
Compound (SMILES): CCCN(CCC)C(=O)N1c2ccccc2Oc2ccccc21
InChIKey: NRAODVLMMWJCCA-UHFFFAOYSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Antagonist activity at human P2X1 receptor by cell-based calcium influx assay
Measurement: IC50 = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 310.4, ALogP 5.17, HBA 2, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): O=C1CN=C(c2cccc(Br)c2)c2oc3ccccc3c2N1
InChIKey: NKYMVQPXXTZHSF-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium influx preincubated for 30 mins prior to ATP-stimulation by calcium influx assay
Measurement: IC50 = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 355.19, ALogP 3.98, HBA 3, HBD 1, PSA 54.6, QED 0.72
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(C(F)(F)F)cc3)c3c(N)ncnc32)C1
InChIKey: VLDHVXBVOGCJAR-CQSZACIVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR L858R/T790M double mutant expressed in baculovirus expression system preincubated for 30 mins followed by ATP and TK-substrate addition measured after 20 mins by HTRF assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 416.41, ALogP 3.44, HBA 6, HBD 1, PSA 89.93, QED 0.66
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(F)(F)F)c3)c3c(N)ncnc32)C1
InChIKey: YEVHVFSOXUYCOT-CQSZACIVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR L858R/T790M double mutant expressed in baculovirus expression system preincubated for 30 mins followed by ATP and TK-substrate addition measured after 20 mins by HTRF assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 416.41, ALogP 3.44, HBA 6, HBD 1, PSA 89.93, QED 0.66
Compound (SMILES): COCCc1ccc(-c2c(C)nc3c(N4CCOCC4)ccnn23)cn1
InChIKey: BPLVDYJDAVYLRQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: GPCRScan assay: inhibition of 5-HT7A
Measurement: Ki = 8744.82 nM (pChEMBL 5.059999942779541)
Descriptors: MW 353.43, ALogP 2.13, HBA 7, HBD 0, PSA 64.78, QED 0.7
Compound (SMILES): CCCC(C(=O)O)c1c(C)nc2ccc(Cl)cc2c1-c1ccccc1
InChIKey: XRPUJSGGRFQZPJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of subunit exchanging activity of His and Flag-tagged HIV-1 integrase expressed in Escherichia coli BL21(DE3) cells after 2.5 hrs by HTRF assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 353.85, ALogP 5.83, HBA 2, HBD 1, PSA 50.19, QED 0.63
Compound (SMILES): CC(C)(C)c1ccc(-c2cccc(CNC(=N)N)c2)cc1
InChIKey: IJMFAQGRFMHTGK-UHFFFAOYSA-N
Target: Cell division protein FtsZ (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A9A6
Assay: Binding affinity to Escherichia coli FtsZ at 25 degC by fluorescence anisotropy assay
Measurement: Kd = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 281.4, ALogP 3.63, HBA 1, HBD 3, PSA 61.9, QED 0.59
Compound (SMILES): CC(C)[C@@H](NC(=O)c1ccccc1)C(=O)N1CCC(c2ccc(Cl)cc2)CC1
InChIKey: TYQNFWIJWOXJPV-OAQYLSRUSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of recombinant CYP2C19 expressed in baculovirus-infected insect cells using fluorogeinc substrate
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 398.93, ALogP 4.5, HBA 2, HBD 1, PSA 49.41, QED 0.81
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c2c1CCC/C2=C1/C(=O)Nc2ccc(F)cc21
InChIKey: KGSRYTUWXUESJK-FXBPSFAMSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 424.52, ALogP 3.73, HBA 3, HBD 3, PSA 77.23, QED 0.62
Compound (SMILES): Cc1cc(C(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)ccc2C)n(C)n1
InChIKey: DZFZXPPHBWCXPQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human RET
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 445.48, ALogP 3.47, HBA 8, HBD 2, PSA 115.44, QED 0.47
Compound (SMILES): CNC(=O)c1cccc2cc(Oc3ccnc4cc(OCC5(N)CC5)c(OC)cc34)ccc12.Cl
InChIKey: QHPVWTJTATVJBR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 443.5, ALogP 4.42, HBA 6, HBD 2, PSA 95.7, QED 0.44
Compound (SMILES): CCCCCN(CCc1ccccc1)CCc1cccc(O)c1
InChIKey: CRDPGPNGVQWYOK-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]ethylketocyclazocine from kappa opioid receptor in guinea pig brain
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 311.47, ALogP 4.67, HBA 2, HBD 1, PSA 23.47, QED 0.64
Compound (SMILES): Oc1cccc(CCN(CCc2ccccc2)CC2CC2)c1
InChIKey: QURAQIGQNZYJHP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]YM-09151-2 from human dopamine D2 receptor expressed in CHOp cells
Measurement: Ki = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 295.43, ALogP 3.89, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): Oc1cccc(CCN(CCc2ccccc2)CC2CCC2)c1
InChIKey: YNVKFHIWFDRVNY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2 receptor expressed in CHOp cells assessed as stimulation of mitogenesis incubated for 24 hrs by [3H]thymidine incorporation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.45, ALogP 4.28, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): CCCCN(CCc1ccccc1)CCc1cccc(O)c1
InChIKey: SDERQNAMIWOFFX-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cell membranes incubated for 60 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 46.2 nM (pChEMBL 7.329999923706055)
Descriptors: MW 297.44, ALogP 4.28, HBA 2, HBD 1, PSA 23.47, QED 0.75
Compound (SMILES): CCCCCCN(CCc1ccccc1)CCc1cccc(O)c1
InChIKey: XNXKEYCDXWQUQU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]YM-09151-2 from human dopamine D2 receptor expressed in CHOp cells
Measurement: Ki = 831 nM (pChEMBL 6.079999923706055)
Descriptors: MW 325.5, ALogP 5.06, HBA 2, HBD 1, PSA 23.47, QED 0.58
Compound (SMILES): Cc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)Cn1ccnc1C)c1cccc(F)c1
InChIKey: FNYGWXSATBUBER-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant using alpha-ketoglutarate as substrate after 60 mins by resazurin-based fluorimetric analysis
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 462.57, ALogP 4.86, HBA 4, HBD 1, PSA 67.23, QED 0.55
Compound (SMILES): Cc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)Cn1c(C)nc2ccccc21)c1cccc(F)c1
InChIKey: QGBXSUVTQOBSQO-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant using alpha-ketoglutarate as substrate after 60 mins by resazurin-based fluorimetric analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 512.63, ALogP 6.02, HBA 4, HBD 1, PSA 67.23, QED 0.33
Compound (SMILES): Cc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)Cn1ccc2ccccc21)c1cccc(F)c1
InChIKey: SKKKGQUKKUZJRL-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant using alpha-ketoglutarate as substrate after 60 mins by resazurin-based fluorimetric analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 497.61, ALogP 6.31, HBA 3, HBD 1, PSA 54.34, QED 0.33
Compound (SMILES): Cc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)Cc1cccs1)c1cccc(F)c1
InChIKey: SPSSOXNPEUCMPB-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant using alpha-ketoglutarate as substrate after 60 mins by resazurin-based fluorimetric analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 464.61, ALogP 5.96, HBA 3, HBD 1, PSA 49.41, QED 0.47
Compound (SMILES): Cc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)Cc1cscn1)c1cccc(F)c1
InChIKey: RJMFNCWCWHLUKE-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant using alpha-ketoglutarate as substrate after 60 mins by resazurin-based fluorimetric analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 465.59, ALogP 5.36, HBA 4, HBD 1, PSA 62.3, QED 0.51
Compound (SMILES): Cc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)Cc1ccncc1)c1cccc(F)c1
InChIKey: IMNXDWVLNJJERQ-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant using alpha-ketoglutarate as substrate after 60 mins by resazurin-based fluorimetric analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 459.57, ALogP 5.3, HBA 3, HBD 1, PSA 62.3, QED 0.52
Compound (SMILES): Cc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)Cc1c[nH]c2ccccc12)c1cccc(F)c1
InChIKey: GJJOEFRKCTWCTH-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant using alpha-ketoglutarate as substrate after 60 mins by resazurin-based fluorimetric analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 497.61, ALogP 6.38, HBA 2, HBD 2, PSA 65.2, QED 0.31
Compound (SMILES): Cc1ccccc1C(C(=O)NC1CCCC1)N(C(=O)Cc1cccs1)c1cccc(F)c1
InChIKey: FMROPZMGAOICAF-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant using alpha-ketoglutarate as substrate after 60 mins by resazurin-based fluorimetric analysis
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 450.58, ALogP 5.57, HBA 3, HBD 1, PSA 49.41, QED 0.51
Compound (SMILES): OCC1CCN(c2nccnc2OC2CN(c3ccc4ccccc4n3)C2)CC1
InChIKey: VIXNRMUNIQTMQR-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human PDE3A using FAM-cAMP substrate by TR-FRET progressive binding assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 391.48, ALogP 2.5, HBA 7, HBD 1, PSA 74.61, QED 0.72
Compound (SMILES): COc1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CC(=O)N4)CC2)cc1
InChIKey: SYCGHNBIJWGJIJ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: Inhibition of wild type recombinant GAA preincubated for 5 mins measured after 45 mins using blue-shifted dye by fluorescence assay
Measurement: IC50 = 23690 nM (pChEMBL 4.619999885559082)
Descriptors: MW 387.46, ALogP 1.7, HBA 5, HBD 1, PSA 78.95, QED 0.86
Compound (SMILES): O=C1Cc2cc(S(=O)(=O)N3CCN(c4ccc(O)cc4)CC3)ccc2N1
InChIKey: YCOCADXVPASJAM-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: Inhibition of wild type recombinant GAA preincubated for 5 mins measured after 45 mins using blue-shifted dye by fluorescence assay
Measurement: IC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 373.43, ALogP 1.4, HBA 5, HBD 2, PSA 89.95, QED 0.85
Compound (SMILES): N#Cc1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CC(=O)N4)CC2)cc1
InChIKey: RWLFRGGGNLMHEH-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate Using an Alternate Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 1634.3 nM (pChEMBL 5.789999961853027)
Descriptors: MW 382.45, ALogP 1.56, HBA 5, HBD 1, PSA 93.51, QED 0.87
Compound (SMILES): O=S(=O)(F)CCCCCc1ccc(OCc2ccccc2)cc1
InChIKey: XWMLTTOAYSGFCX-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Enzyme Assay: All compound solutions are made to a concentration of 10 mM in DMSO. To test the stability of the compounds in enzyme assay conditions, 25 nmoles of the compound are incubated in TME buffer with 0.1% BSA (final volume of 250 uL) for 15 minutes at 37 C. Samples (100 uL) are taken at the start of the assay and after 15 minutes, diluted 1:5 with acetonitrile and centrifuged (20,000 RCF, five minutes, room temperature) to precipitate the proteins. The resulting supernatant is injected onto the HPLC. Calculations for determining the percent compound remaining are described in the following equation:% R=Peak Area (T15)/Peak Area (T0)To determine whether or not the compounds are good substrates for FAAH, 25 nmoles of the compound were incubated with 75 ug enzyme preparation in TME buffer with 0.1% BSA (final volume 250 uL). The reaction mixture is treated in the same manner as described above.
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 336.43, ALogP 4.28, HBA 3, HBD 0, PSA 43.37, QED 0.51
Compound (SMILES): O=S(=O)(F)CCCCCCCc1ccc(O)cc1
InChIKey: DWVKNBPHGUTQCN-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Enzyme Assay: All compound solutions are made to a concentration of 10 mM in DMSO. To test the stability of the compounds in enzyme assay conditions, 25 nmoles of the compound are incubated in TME buffer with 0.1% BSA (final volume of 250 uL) for 15 minutes at 37 C. Samples (100 uL) are taken at the start of the assay and after 15 minutes, diluted 1:5 with acetonitrile and centrifuged (20,000 RCF, five minutes, room temperature) to precipitate the proteins. The resulting supernatant is injected onto the HPLC. Calculations for determining the percent compound remaining are described in the following equation:% R=Peak Area (T15)/Peak Area (T0)To determine whether or not the compounds are good substrates for FAAH, 25 nmoles of the compound were incubated with 75 ug enzyme preparation in TME buffer with 0.1% BSA (final volume 250 uL). The reaction mixture is treated in the same manner as described above.
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 274.36, ALogP 3.18, HBA 3, HBD 1, PSA 54.37, QED 0.58
Compound (SMILES): O=S(=O)(F)CCCCCc1ccc(O)cc1
InChIKey: VCCAJGFVUCFGSD-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Enzyme Assay: All compound solutions are made to a concentration of 10 mM in DMSO. To test the stability of the compounds in enzyme assay conditions, 25 nmoles of the compound are incubated in TME buffer with 0.1% BSA (final volume of 250 uL) for 15 minutes at 37 C. Samples (100 uL) are taken at the start of the assay and after 15 minutes, diluted 1:5 with acetonitrile and centrifuged (20,000 RCF, five minutes, room temperature) to precipitate the proteins. The resulting supernatant is injected onto the HPLC. Calculations for determining the percent compound remaining are described in the following equation:% R=Peak Area (T15)/Peak Area (T0)To determine whether or not the compounds are good substrates for FAAH, 25 nmoles of the compound were incubated with 75 ug enzyme preparation in TME buffer with 0.1% BSA (final volume 250 uL). The reaction mixture is treated in the same manner as described above.
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 246.3, ALogP 2.4, HBA 3, HBD 1, PSA 54.37, QED 0.62
Compound (SMILES): O=S(=O)(F)CCCCCCCc1cccc(OCc2ccccc2)c1
InChIKey: CEOCDYLHZFETSF-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Enzyme Assay: All compound solutions are made to a concentration of 10 mM in DMSO. To test the stability of the compounds in enzyme assay conditions, 25 nmoles of the compound are incubated in TME buffer with 0.1% BSA (final volume of 250 uL) for 15 minutes at 37 C. Samples (100 uL) are taken at the start of the assay and after 15 minutes, diluted 1:5 with acetonitrile and centrifuged (20,000 RCF, five minutes, room temperature) to precipitate the proteins. The resulting supernatant is injected onto the HPLC. Calculations for determining the percent compound remaining are described in the following equation:% R=Peak Area (T15)/Peak Area (T0)To determine whether or not the compounds are good substrates for FAAH, 25 nmoles of the compound were incubated with 75 ug enzyme preparation in TME buffer with 0.1% BSA (final volume 250 uL). The reaction mixture is treated in the same manner as described above.
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 364.48, ALogP 5.06, HBA 3, HBD 0, PSA 43.37, QED 0.41
Compound (SMILES): COc1ccc(-c2cc(NC(=O)CCCN3CCCCC3)[nH]n2)cc1
InChIKey: OUTWSZAPEGAWEL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32297
Assay: Agonist activity at alpha3 nAchR in human SH-SY5Y cells assessed as stimulation of calcium flux by FLIPR
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 342.44, ALogP 3.29, HBA 4, HBD 2, PSA 70.25, QED 0.81
Compound (SMILES): COc1ccc(-c2cc(NC(=O)CCCN3CCCCCC3)[nH]n2)cc1
InChIKey: KOTAZQOZDGBEDN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Agonist activity at human 5HT3R expressed in HEK293 cells assessed as stimulation of calcium flux by FLIPR
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 356.47, ALogP 3.68, HBA 4, HBD 2, PSA 70.25, QED 0.79
Compound (SMILES): O=C(CCCN1CCCCC1)Nc1cc(-c2cncc(F)c2)n[nH]1
InChIKey: GNDNZRZDAMEHRN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAchR expressed in rat GH4C1 cells assessed as stimulation of calcium flux by FLIPR
Measurement: EC50 = 741.31 nM (pChEMBL 6.130000114440918)
Descriptors: MW 331.4, ALogP 2.82, HBA 4, HBD 2, PSA 73.91, QED 0.85
Compound (SMILES): O=C(Nc1cc(Br)ccn1)Nc1cccc2c1C1CCCCN1C2=O
InChIKey: GFPGWHOCRYTVLL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5 (unknown origin)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 401.26, ALogP 4.17, HBA 3, HBD 2, PSA 74.33, QED 0.79
Compound (SMILES): O=C(Nc1ccccn1)Nc1cccc2c1C1CCCCN1C2=O
InChIKey: KVVMSGAISWJACO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5 (unknown origin)
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 322.37, ALogP 3.41, HBA 3, HBD 2, PSA 74.33, QED 0.89
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](C)N)CSCc2cc3cc(c2)CSC[C@H](NC(=O)[C@H](CC(=O)O)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC(N)=O)CSC3
InChIKey: GHKVVMMWZMIMDK-UDZSBARMSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA using H-Glu-Gly-Arg-pNA as substrate after 1 hr in presence of casein and human serum albumin
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 1903.17
Compound (SMILES): COc1cc(C2=C(c3c[nH]c4ncccc34)C(=O)NC2=O)cc(OC)c1OC
InChIKey: ZCUUBSJCFFWOOY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Kinase Inhibition Assay: The effect of test compounds on the activity of the protein kinases GSK-3β, VEGFR-2 and FLT-3 was evaluated based on half maximal inhibitory concentration (IC50) values determined by Millipore UK Ltd; Gemini Crescent; Dundee Technology Park; Dundee DD2 1SW; UK (IC50Profiler). Detailed protocols can be found at: www.millipore.com/drugdiscovery/dd3/assayprotocols.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.37, ALogP 2.16, HBA 6, HBD 2, PSA 102.54, QED 0.66
Compound (SMILES): COc1cc(C2=C(c3c[nH]c4ccncc34)C(=O)NC2=O)cc(OC)c1OC
InChIKey: JJIWTVPITVCQSQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Kinase Inhibition Assay: The effect of test compounds on the activity of the protein kinases GSK-3β, VEGFR-2 and FLT-3 was evaluated based on half maximal inhibitory concentration (IC50) values determined by Millipore UK Ltd; Gemini Crescent; Dundee Technology Park; Dundee DD2 1SW; UK (IC50Profiler). Detailed protocols can be found at: www.millipore.com/drugdiscovery/dd3/assayprotocols.
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 379.37, ALogP 2.16, HBA 6, HBD 2, PSA 102.54, QED 0.66
Compound (SMILES): COc1cc(C2=C(c3c[nH]c4cccnc34)C(=O)NC2=O)cc(OC)c1OC
InChIKey: HAZVONJAIHMOQD-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Kinase Inhibition Assay: The effect of test compounds on the activity of the protein kinases GSK-3β, VEGFR-2 and FLT-3 was evaluated based on half maximal inhibitory concentration (IC50) values determined by Millipore UK Ltd; Gemini Crescent; Dundee Technology Park; Dundee DD2 1SW; UK (IC50Profiler). Detailed protocols can be found at: www.millipore.com/drugdiscovery/dd3/assayprotocols.
Measurement: IC50 = 1516 nM (pChEMBL 5.820000171661377)
Descriptors: MW 379.37, ALogP 2.16, HBA 6, HBD 2, PSA 102.54, QED 0.66
Compound (SMILES): COc1cc(C2=C(c3c[nH]c4cnccc34)C(=O)NC2=O)cc(OC)c1OC
InChIKey: CHCLWGWWJCQQCV-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Kinase Inhibition Assay: The effect of test compounds on the activity of the protein kinases GSK-3β, VEGFR-2 and FLT-3 was evaluated based on half maximal inhibitory concentration (IC50) values determined by Millipore UK Ltd; Gemini Crescent; Dundee Technology Park; Dundee DD2 1SW; UK (IC50Profiler). Detailed protocols can be found at: www.millipore.com/drugdiscovery/dd3/assayprotocols.
Measurement: IC50 = 1902 nM (pChEMBL 5.71999979019165)
Descriptors: MW 379.37, ALogP 2.16, HBA 6, HBD 2, PSA 102.54, QED 0.66
Compound (SMILES): Cn1cc2c(nc(NC(c3ccccc3)c3ccccc3)n3nc(-c4ccco4)nc23)n1
InChIKey: MKTDHKFRAQCBTM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cell membrane
Measurement: Ki = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 421.46, ALogP 4.47, HBA 8, HBD 1, PSA 86.07, QED 0.44
Compound (SMILES): Cn1cc2c(nc(N3CCCCC3)n3nc(-c4ccco4)nc23)n1
InChIKey: GQEOLUMOWCIBAE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cell membrane
Measurement: Ki = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 323.36, ALogP 2.26, HBA 8, HBD 0, PSA 77.28, QED 0.56
Compound (SMILES): CN1CCN(c2nc3nn(C)cc3c3nc(-c4ccco4)nn23)CC1
InChIKey: OAXDFZDZMBSVTG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cell membrane
Measurement: Ki = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 338.38, ALogP 1.02, HBA 9, HBD 0, PSA 80.52, QED 0.54
Compound (SMILES): Cn1cc2c(nc(N3CCOCC3)n3nc(-c4ccco4)nc23)n1
InChIKey: SQYPGOJZSPMZTP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cell membrane
Measurement: Ki = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 325.33, ALogP 1.11, HBA 9, HBD 0, PSA 86.51, QED 0.55
Compound (SMILES): CC(O)CNc1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: UNGUJUIOUVNWBB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cell membrane
Measurement: Ki = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 313.32, ALogP 1.06, HBA 9, HBD 2, PSA 106.3, QED 0.58
Compound (SMILES): CCC(CO)Nc1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: FFRSWFJBGXXDHU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cell membrane
Measurement: Ki = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 327.35, ALogP 1.45, HBA 9, HBD 2, PSA 106.3, QED 0.57
Compound (SMILES): Cn1cc2c(nc(NC(CO)CO)n3nc(-c4ccco4)nc23)n1
InChIKey: OALFBQHHIKAYEV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cell membrane
Measurement: Ki = 639 nM (pChEMBL 6.190000057220459)
Descriptors: MW 329.32, ALogP 0.04, HBA 10, HBD 3, PSA 126.53, QED 0.47
Compound (SMILES): Cn1cc2c(nc(NCCCCO)n3nc(-c4ccco4)nc23)n1
InChIKey: ZRMFJBXAOFMDMO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cell membrane
Measurement: Ki = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 327.35, ALogP 1.46, HBA 9, HBD 2, PSA 106.3, QED 0.52
Compound (SMILES): Cn1cc2c(nc(NCCCCCO)n3nc(-c4ccco4)nc23)n1
InChIKey: FVPYUNFMVTYLDX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cell membrane
Measurement: Ki = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 341.38, ALogP 1.85, HBA 9, HBD 2, PSA 106.3, QED 0.49
Compound (SMILES): Cn1cc2c(nc(NCCCCCCO)n3nc(-c4ccco4)nc23)n1
InChIKey: ALQICOJQDRHPNA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cell membrane
Measurement: Ki = 483 nM (pChEMBL 6.320000171661377)
Descriptors: MW 355.4, ALogP 2.24, HBA 9, HBD 2, PSA 106.3, QED 0.47
Compound (SMILES): CONc1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: CQWRQINOVNKCQT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cell membrane
Measurement: Ki = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 285.27, ALogP 1.24, HBA 9, HBD 1, PSA 95.3, QED 0.57
Compound (SMILES): COCCNc1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: TVZYBCDIIKGBLI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cell membrane
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 313.32, ALogP 1.33, HBA 9, HBD 1, PSA 95.3, QED 0.56
Compound (SMILES): Cn1cc2c(nc(NCCOc3ccccc3)n3nc(-c4ccco4)nc23)n1
InChIKey: WXPASSFLHJVUDM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cell membrane
Measurement: Ki = 646 nM (pChEMBL 6.190000057220459)
Descriptors: MW 375.39, ALogP 2.76, HBA 9, HBD 1, PSA 95.3, QED 0.46
Compound (SMILES): CN(C)c1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: BPVBTVZJKPLWTG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cell membrane
Measurement: Ki = 4760 nM (pChEMBL 5.320000171661377)
Descriptors: MW 283.3, ALogP 1.34, HBA 8, HBD 0, PSA 77.28, QED 0.55
Compound (SMILES): CCCCN(C)c1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: AXCOIUNNTSIFCI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cell membrane
Measurement: Ki = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 325.38, ALogP 2.51, HBA 8, HBD 0, PSA 77.28, QED 0.56
Compound (SMILES): CCN(CC)c1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: UUWALMKJHYTCTG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cell membrane
Measurement: Ki = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 311.35, ALogP 2.12, HBA 8, HBD 0, PSA 77.28, QED 0.57
Compound (SMILES): CCCCCN(CCCCC)c1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: KULSLKRKVJIVSJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cell membrane
Measurement: Ki = 3330 nM (pChEMBL 5.480000019073486)
Descriptors: MW 395.51, ALogP 4.46, HBA 8, HBD 0, PSA 77.28, QED 0.37
Compound (SMILES): CN(c1nc2nn(C)cc2c2nc(-c3ccco3)nn12)C1CCCCC1
InChIKey: FAFPLOBEBFMXSG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cell membrane
Measurement: Ki = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 351.41, ALogP 3.04, HBA 8, HBD 0, PSA 77.28, QED 0.56
Compound (SMILES): CN(Cc1ccccc1)c1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: QNYQLGNNYUTDRZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cell membrane
Measurement: Ki = 566 nM (pChEMBL 6.25)
Descriptors: MW 359.39, ALogP 2.91, HBA 8, HBD 0, PSA 77.28, QED 0.49
Compound (SMILES): Cn1cc2c(nc(N(Cc3ccccc3)Cc3ccccc3)n3nc(-c4ccco4)nc23)n1
InChIKey: JFCOJDOZDJSKRE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cell membrane
Measurement: Ki = 711 nM (pChEMBL 6.150000095367432)
Descriptors: MW 435.49, ALogP 4.48, HBA 8, HBD 0, PSA 77.28, QED 0.38
Compound (SMILES): CCN(CCO)c1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: ZEBYAUVRHKMQPR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cell membrane
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 327.35, ALogP 1.09, HBA 9, HBD 1, PSA 97.51, QED 0.59
Compound (SMILES): Cn1cc2c(nc(N3CCCC3)n3nc(-c4ccco4)nc23)n1
InChIKey: BWXMPQITWQKZFD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cell membrane
Measurement: Ki = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 309.33, ALogP 1.87, HBA 8, HBD 0, PSA 77.28, QED 0.56
Compound (SMILES): Cn1cc2c(nc(NC34CC5CC(CC(C5)C3)C4)n3nc(-c4ccco4)nc23)n1
InChIKey: YXQCCLBYMCTKHR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cell membrane
Measurement: Ki = 3310 nM (pChEMBL 5.480000019073486)
Descriptors: MW 389.46, ALogP 3.65, HBA 8, HBD 1, PSA 86.07, QED 0.58
Compound (SMILES): Cn1cc2c(nc(NC3C4CC5CC(C4)CC3C5)n3nc(-c4ccco4)nc23)n1
InChIKey: YIRYRKPJVKXGQW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cell membrane
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 389.46, ALogP 3.51, HBA 8, HBD 1, PSA 86.07, QED 0.58
Compound (SMILES): Cn1cc2c(nc(NCc3ccccc3)n3nc(-c4ccco4)nc23)n1
InChIKey: MMLCOPCVUQJKKW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cell membrane
Measurement: Ki = 527 nM (pChEMBL 6.28000020980835)
Descriptors: MW 345.37, ALogP 2.88, HBA 8, HBD 1, PSA 86.07, QED 0.54
Compound (SMILES): C[C@H](Nc1nc2nn(C)cc2c2nc(-c3ccco3)nn12)c1ccccc1
InChIKey: OWWOFJVMVLDYOC-LBPRGKRZSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cell membrane
Measurement: Ki = 338 nM (pChEMBL 6.46999979019165)
Descriptors: MW 359.39, ALogP 3.44, HBA 8, HBD 1, PSA 86.07, QED 0.53
Compound (SMILES): C[C@@H](Nc1nc2nn(C)cc2c2nc(-c3ccco3)nn12)c1ccccc1
InChIKey: OWWOFJVMVLDYOC-GFCCVEGCSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cell membrane
Measurement: Ki = 945 nM (pChEMBL 6.03000020980835)
Descriptors: MW 359.39, ALogP 3.44, HBA 8, HBD 1, PSA 86.07, QED 0.53
Compound (SMILES): Cc1ccc(CNc2nc3nn(C)cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: FPMBUTWGTHHSLU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cell membrane
Measurement: Ki = 538 nM (pChEMBL 6.269999980926514)
Descriptors: MW 359.39, ALogP 3.19, HBA 8, HBD 1, PSA 86.07, QED 0.53
Compound (SMILES): COc1ccc(CNc2nc3nn(C)cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: MHQQFDVNGWLYMF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cell membrane
Measurement: Ki = 442 nM (pChEMBL 6.360000133514404)
Descriptors: MW 375.39, ALogP 2.89, HBA 9, HBD 1, PSA 95.3, QED 0.5
Compound (SMILES): Cn1cc2c(nc(NCc3ccc(Cl)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: BSFFINUACIWIKO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cell membrane
Measurement: Ki = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 379.81, ALogP 3.54, HBA 8, HBD 1, PSA 86.07, QED 0.51
Compound (SMILES): Cn1cc2c(nc(NCc3ccc(F)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: COEIQPILCBFUEW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cell membrane
Measurement: Ki = 823 nM (pChEMBL 6.079999923706055)
Descriptors: MW 363.36, ALogP 3.02, HBA 8, HBD 1, PSA 86.07, QED 0.53
Compound (SMILES): Cn1cc2c(nc(NCc3ccc(C(F)(F)F)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: FSPHFYJVKIBWCA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cell membrane
Measurement: Ki = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 413.36, ALogP 3.9, HBA 8, HBD 1, PSA 86.07, QED 0.48
Compound (SMILES): COc1ccc(CNc2nc3nn(C)cc3c3nc(-c4ccco4)nn23)cc1OC
InChIKey: MWVVPKMOFGWWBE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cell membrane
Measurement: Ki = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 405.42, ALogP 2.9, HBA 10, HBD 1, PSA 104.53, QED 0.46
Compound (SMILES): Cn1cc2c(nc(NCc3ccc(-c4ccccc4)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: NTSZYLQRYJXMAS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cell membrane
Measurement: Ki = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 421.46, ALogP 4.55, HBA 8, HBD 1, PSA 86.07, QED 0.44
Compound (SMILES): Cn1cc2c(nc(NCCc3ccccc3)n3nc(-c4ccco4)nc23)n1
InChIKey: DOQMMBVTJMYBSJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cell membrane
Measurement: Ki = 733 nM (pChEMBL 6.130000114440918)
Descriptors: MW 359.39, ALogP 2.93, HBA 8, HBD 1, PSA 86.07, QED 0.52
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc(CC)c(CC)c(=O)[nH]1
InChIKey: FJJLJIBQQGUEHI-UHFFFAOYSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A (SINGLE PROTEIN), Homo sapiens
UniProt: O60658
Assay: Inhibition of human recombinant PDE8A1 at 1 uM by [3H]cGMP based tritium scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.59, ALogP 2.29, HBA 6, HBD 1, PSA 95.6, QED 0.67
Compound (SMILES): COC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(NS(C)(=O)=O)cc(C(=O)N[C@H](C)c2ccccc2)c1
InChIKey: JUAAGLFBLRABBL-BDHWBISBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by fluorescence assay
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 1010.22
Compound (SMILES): COC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1
InChIKey: BYPTUSJUZLWKPS-NVUXHHRNSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by fluorescence assay
Measurement: IC50 = 57.2 nM (pChEMBL 7.239999771118164)
Descriptors: MW 1024.25
Compound (SMILES): COC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](NC(=O)[C@H](C)O)C(C)C
InChIKey: WFMVRFNXMBGKEW-HVGQEOIXSA-N
Target: Cathepsin E (SINGLE PROTEIN), Homo sapiens
UniProt: P14091
Assay: Inhibition of cathepsin E by fluorescence assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 979.19, ALogP 0.35, HBA 12, HBD 7, PSA 287.18, QED 0.06
Compound (SMILES): CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](NC(=O)[C@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)O
InChIKey: VZRWUYQWJBSEAG-YGPBSGGXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) after 90 mins by fluorescence assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 868.04, ALogP 0.27, HBA 10, HBD 8, PSA 277.87, QED 0.07
Compound (SMILES): COC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](N)C(C)C
InChIKey: KQBGZTOQVQFMJZ-JTIJPRSZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by fluorescence assay
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 907.12, ALogP 0.81, HBA 11, HBD 6, PSA 263.87, QED 0.08
Compound (SMILES): O=C1CCN(CCOc2ccc3cc2COCC=CCOCc2cccc(c2)-c2ccnc(n2)N3)C1
InChIKey: WBQXXEXQCBWJEJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 using Poly (Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 486.57, ALogP 4.14, HBA 8, HBD 1, PSA 85.81, QED 0.55
Compound (SMILES): C1=CCOCc2cccc(c2)-c2ccnc(n2)Nc2cc(cc(OCCN3CCCC3)c2)COC1
InChIKey: COJQUQBFOGVUBH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 using Poly (Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 472.59, ALogP 4.96, HBA 7, HBD 1, PSA 68.74, QED 0.54
Compound (SMILES): C1=CCOCc2cccc(c2)-c2ccnc(n2)Nc2cc(cc(OCCN3CCOCC3)c2)COC1
InChIKey: YXYRNIOFBYFCTC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 using Poly (Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 488.59, ALogP 4.2, HBA 8, HBD 1, PSA 77.97, QED 0.55
Compound (SMILES): CCN(CC)CCC(=O)Nc1cc2cc(c1)Nc1nccc(n1)-c1cccc(c1)COCC=CCOC2
InChIKey: ADOICFZLVOHSAF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 using Poly (Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 501.63, ALogP 5.16, HBA 7, HBD 2, PSA 88.61, QED 0.45
Compound (SMILES): COc1cc2cc(c1OCCN1CCCC1)COCC=CCOCc1cccc(c1)-c1ccnc(n1)N2
InChIKey: KYEFPHMQFQFRLZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 using Poly (Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 502.62, ALogP 4.97, HBA 8, HBD 1, PSA 77.97, QED 0.49
Compound (SMILES): Cc1cnc2nc1-c1cccc(c1)COCC=CCOCc1cc(ccc1OCCN1CCCC1)N2
InChIKey: ZLRQBYKTDVAMPK-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant TYK2
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 486.62, ALogP 5.27, HBA 7, HBD 1, PSA 68.74, QED 0.5
Compound (SMILES): O=C1Cc2cc(S(=O)(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)ccc2N1
InChIKey: QPIYEMDFUZGJBH-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: Inhibition of wild type recombinant GAA preincubated for 5 mins measured after 45 mins using blue-shifted dye by fluorescence assay
Measurement: IC50 = 3660 nM (pChEMBL 5.440000057220459)
Descriptors: MW 402.43, ALogP 1.6, HBA 6, HBD 1, PSA 112.86, QED 0.61
Compound (SMILES): O=C1Cc2cc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2N1
InChIKey: UFIZYOAAOVQQBA-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Purified Human alpha-Glucosidase. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 236906.1 nM (pChEMBL 3.619999885559082)
Descriptors: MW 375.43, ALogP 1.83, HBA 4, HBD 1, PSA 69.72, QED 0.89
Compound (SMILES): O=C1Cc2cc(S(=O)(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2N1
InChIKey: PAPJOSZEXJYPBJ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: Inhibition of wild type recombinant GAA preincubated for 5 mins measured after 45 mins using red-shifted dye by fluorescence assay
Measurement: IC50 = 94310 nM (pChEMBL 4.03000020980835)
Descriptors: MW 391.88, ALogP 2.35, HBA 4, HBD 1, PSA 69.72, QED 0.87
Compound (SMILES): O=C1Cc2cc(S(=O)(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc2N1
InChIKey: BVJMWXIGDMKQEZ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: Inhibition of wild type recombinant GAA preincubated for 5 mins measured after 45 mins using blue-shifted dye by fluorescence assay
Measurement: IC50 = 14940 nM (pChEMBL 4.829999923706055)
Descriptors: MW 425.43, ALogP 2.71, HBA 4, HBD 1, PSA 69.72, QED 0.82
Compound (SMILES): O=Cc1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CC(=O)N4)CC2)cc1
InChIKey: SSVMEIZADFTJPV-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate Using an Alternate Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 5168.2 nM (pChEMBL 5.289999961853027)
Descriptors: MW 385.45, ALogP 1.5, HBA 5, HBD 1, PSA 86.79, QED 0.81