lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)c1cn(-c2ccc(S(N)(=O)=O)cc2)nc1-c1ccc(Br)cc1
InChIKey: VGKUXHROALHUFQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12-mediated CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 421.28, ALogP 2.05, HBA 5, HBD 2, PSA 121.07, QED 0.67
Compound (SMILES): NC(=O)c1cn(-c2ccc(S(N)(=O)=O)cc2)nc1-c1ccc(Cl)cc1
InChIKey: WNSMEVLFFWTAQC-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12-mediated CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 376.83, ALogP 1.94, HBA 5, HBD 2, PSA 121.07, QED 0.72
Compound (SMILES): CSCC[C@@H]1NC(=O)C[C@H]2/C=C/CCSSC[C@@H](NC1=O)C(=O)N[C@@H](C(C)C)[C@H](O)CC(=O)O2
InChIKey: ZRJPMGCEOCZSQC-CVNUGIMDSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2V5
Assay: Inhibition of mouse HDAC6 expressed in human 293T cells using Ac-KGLGK(Ac)-MCA as substrate after 30 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 533.74, ALogP 1.26, HBA 9, HBD 4, PSA 133.83, QED 0.24
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H]2CSSCC/C=C/[C@H](CC(=O)N[C@H](C)C(=O)N2)OC(=O)C[C@@H]1O
InChIKey: XFLBOEMFLGLWFF-HDXRNPEWSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HADC6 (unknown origin)
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 473.62, ALogP 0.52, HBA 8, HBD 4, PSA 133.83, QED 0.25
Compound (SMILES): CSCC[C@H]1NC(=O)C[C@H]2/C=C/CCSSC[C@@H](NC1=O)C(=O)N[C@H](C(C)C)[C@@H](O)CC(=O)O2
InChIKey: ZRJPMGCEOCZSQC-WMURJLHSSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2V5
Assay: Inhibition of mouse HDAC6 expressed in human 293T cells using Ac-KGLGK(Ac)-MCA as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 1975 nM (pChEMBL 5.699999809265137)
Descriptors: MW 533.74, ALogP 1.26, HBA 9, HBD 4, PSA 133.83, QED 0.24
Compound (SMILES): COc1ccc2c(c1)[C@@H]1C[C@]1(C(=O)N1C3CC1CN(C)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21
InChIKey: SSVBJRBZPBDWRB-FTOUIILSSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using benzyloxyresorufin as substrate after 30 mins in presence of NADPH
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 645.83, ALogP 4.3, HBA 7, HBD 1, PSA 104.19, QED 0.43
Compound (SMILES): CCN1CC2CC(C1)N2C(=O)[C@]12C[C@H]1c1cc(OC)ccc1-c1c(C3CCCCC3)c3ccc(C(=O)NS(=O)(=O)N(C)C)cc3n1C2
InChIKey: IUJMDPKKCAMEQP-VSBZUFFNSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using benzyloxyresorufin as substrate after 30 mins in presence of NADPH
Measurement: EC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 659.85, ALogP 4.69, HBA 7, HBD 1, PSA 104.19, QED 0.39
Compound (SMILES): COc1ccc2c(c1)C1CC1(C(=O)N1C3CC1CN(Cc1ccccc1)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21
InChIKey: OWKZVJNUMQYDCJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using benzyloxyresorufin as substrate after 30 mins in presence of NADPH
Measurement: EC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 721.92, ALogP 5.87, HBA 7, HBD 1, PSA 104.19, QED 0.24
Compound (SMILES): COc1ccc2c(c1)C1CC1(C(=O)N1C3CCC1CNC3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21
InChIKey: UCNRDEOTNRRDSE-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of human PXR expressed in human HepG2 cells by luciferase reporter gene assay
Measurement: EC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 645.83, ALogP 4.35, HBA 7, HBD 2, PSA 112.98, QED 0.41
Compound (SMILES): COc1ccc2c(c1)C1CC1(C(=O)N1CC3CCC(C1)N3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21
InChIKey: WVRQVQYNLHTOMY-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of human PXR expressed in human HepG2 cells by luciferase reporter gene assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 645.83, ALogP 4.35, HBA 7, HBD 2, PSA 112.98, QED 0.41
Compound (SMILES): COc1ccc2c(c1)C1CC1(C(=O)N1C3CCC1CN(C)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21
InChIKey: ZTTKEBYSXUCBSE-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of human PXR expressed in human HepG2 cells by luciferase reporter gene assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 659.85, ALogP 4.69, HBA 7, HBD 1, PSA 104.19, QED 0.41
Compound (SMILES): COc1ccc2c(c1)C1CC1(C(=O)N1CC3CCC(C1)N3C)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21
InChIKey: NGOKHMMSOIFOKA-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of human PXR expressed in human HepG2 cells by luciferase reporter gene assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 659.85, ALogP 4.69, HBA 7, HBD 1, PSA 104.19, QED 0.41
Compound (SMILES): CCN1CC2CCC(C1)N2C(=O)C12CC1c1cc(OC)ccc1-c1c(C3CCCCC3)c3ccc(C(=O)NS(=O)(=O)N(C)C)cc3n1C2
InChIKey: MTTZZZXOFXUQFU-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of human PXR expressed in human HepG2 cells by luciferase reporter gene assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 673.88, ALogP 5.08, HBA 7, HBD 1, PSA 104.19, QED 0.38
Compound (SMILES): CN(C)S(=O)(=O)NC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)C[C@@]1(C(=O)N2CCOCC2)C[C@H]1c1ccccc1-3
InChIKey: JIXPZWMCBZNSQS-IEWVHIKDSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV Con1 genotype 1b NS5B RNA dependent RNA polymerase P495A mutant-mediated incorporation of radiolabeled nucleotides by scintillation proximity assay
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 590.75, ALogP 4.24, HBA 6, HBD 1, PSA 100.95, QED 0.48
Compound (SMILES): O=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(C(=O)N1CCOCC1)=Cc1ccccc1-3
InChIKey: LQJILRTUYYKMJW-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV Con1 genotype 1b NS5B RNA dependent RNA polymerase P495A mutant-mediated incorporation of radiolabeled nucleotides by scintillation proximity assay
Measurement: EC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 470.57, ALogP 5.31, HBA 4, HBD 1, PSA 71.77, QED 0.56
Compound (SMILES): CN(C)S(=O)(=O)NC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(C(=O)N1CCOCC1)=Cc1ccccc1-3
InChIKey: PFPMTYWOIRUZOM-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV Con1 genotype 1b NS5B RNA dependent RNA polymerase P495A mutant-mediated incorporation of radiolabeled nucleotides by scintillation proximity assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 576.72, ALogP 4.15, HBA 6, HBD 1, PSA 100.95, QED 0.49
Compound (SMILES): COc1ccc2c(c1)C=C(C(=O)N1CCOCC1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21
InChIKey: YKXXFAWLZADJJZ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV Con1 genotype 1b NS5B RNA dependent RNA polymerase P495A mutant-mediated incorporation of radiolabeled nucleotides by scintillation proximity assay
Measurement: EC50 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 606.75, ALogP 4.16, HBA 7, HBD 1, PSA 110.18, QED 0.45
Compound (SMILES): CN(C)S(=O)(=O)NC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC1(C(=O)N2CCOCC2)CC1c1ccccc1-3
InChIKey: JIXPZWMCBZNSQS-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV Con1 genotype 1b NS5B RNA dependent RNA polymerase P495A mutant-mediated incorporation of radiolabeled nucleotides by scintillation proximity assay
Measurement: EC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 590.75, ALogP 4.24, HBA 6, HBD 1, PSA 100.95, QED 0.48
Compound (SMILES): COc1ccc2c(c1)C1CC1(C(=O)N1CCOCC1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21
InChIKey: AZFDOXWBCJQFLL-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV Con1 genotype 1b NS5B RNA dependent RNA polymerase P495A mutant-mediated incorporation of radiolabeled nucleotides by scintillation proximity assay
Measurement: EC50 = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 620.77, ALogP 4.25, HBA 7, HBD 1, PSA 110.18, QED 0.44
Compound (SMILES): COC[C@H]1CN(C(=O)[C@]23C[C@H]2c2cc(OC)ccc2-c2c(C4CCCCC4)c4ccc(C(=O)NS(=O)(=O)N(C)C)cc4n2C3)CCO1
InChIKey: RFOPMFZIQCADIJ-RSWONJOASA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of human PXR expressed in human HepG2 cells by luciferase reporter gene assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 664.83, ALogP 4.26, HBA 8, HBD 1, PSA 119.41, QED 0.38
Compound (SMILES): COc1ccc2c(c1)C1CC1(C(=O)N1CC3CCC(C1)O3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21
InChIKey: GZNPNEGPNDQTQQ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of human PXR expressed in human HepG2 cells by luciferase reporter gene assay
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 646.81, ALogP 4.78, HBA 7, HBD 1, PSA 110.18, QED 0.41
Compound (SMILES): COc1ccc2c(c1)C1CC1(C(=O)N1CC(O)C1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21
InChIKey: QNBUCMHOHSGQJL-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of human PXR expressed in human HepG2 cells by luciferase reporter gene assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 606.75, ALogP 3.59, HBA 7, HBD 2, PSA 121.18, QED 0.44
Compound (SMILES): COc1ccc2c(c1)C1CC1(C(=O)N1CC(C)(O)C1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21
InChIKey: YILVFCHRQFKSES-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of human PXR expressed in human HepG2 cells by luciferase reporter gene assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 620.77, ALogP 3.98, HBA 7, HBD 2, PSA 121.18, QED 0.43
Compound (SMILES): COc1ccc2c(c1)C1CC1(C(=O)N1CC(O)(C(F)(F)F)C1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21
InChIKey: QVFYUCNTPIHJMH-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of human PXR expressed in human HepG2 cells by luciferase reporter gene assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 674.74, ALogP 4.52, HBA 7, HBD 2, PSA 121.18, QED 0.4
Compound (SMILES): COc1ccc2c(c1)C1CC1(C(=O)N1CC(O)(C(C)C)C1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21
InChIKey: BEKAPBGCIVTEMM-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of human PXR expressed in human HepG2 cells by luciferase reporter gene assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 648.83, ALogP 4.62, HBA 7, HBD 2, PSA 121.18, QED 0.39
Compound (SMILES): COc1ccc2c(c1)C1CC1(C(=O)N1CC(O)(C3CC3)C1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21
InChIKey: KBOWNPDZDFUNKA-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of human PXR expressed in human HepG2 cells by luciferase reporter gene assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 646.81, ALogP 4.37, HBA 7, HBD 2, PSA 121.18, QED 0.39
Compound (SMILES): COc1ccc2c(c1)C1CC1(C(=O)N1CC(O)(c3ccccc3)C1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21
InChIKey: KOESFBTYPLWGFO-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of human PXR expressed in human HepG2 cells by luciferase reporter gene assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 682.84, ALogP 5.12, HBA 7, HBD 2, PSA 121.18, QED 0.28
Compound (SMILES): COc1ccc2c(c1)C1CC1(C(=O)N1CC(O)(c3ccc(F)cc3)C1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21
InChIKey: DZGPNEUZETUOMQ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of human PXR expressed in human HepG2 cells by luciferase reporter gene assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 700.83, ALogP 5.26, HBA 7, HBD 2, PSA 121.18, QED 0.27
Compound (SMILES): COc1ccc2c(c1)C1CC1(C(=O)N1C[C@@H](C)N[C@@H](C)C1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21
InChIKey: WNCJWMBZJAIJFT-IKUAJPQESA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of human PXR expressed in human HepG2 cells by luciferase reporter gene assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 647.84, ALogP 4.6, HBA 7, HBD 2, PSA 112.98, QED 0.4
Compound (SMILES): COc1ccc2c(c1)C1CC1(C(=O)N1C[C@@H](C)N(C)[C@@H](C)C1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21
InChIKey: BDIRYRDVYCQVOY-AVKWDMCDSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of human PXR expressed in human HepG2 cells by luciferase reporter gene assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 661.87, ALogP 4.94, HBA 7, HBD 1, PSA 104.19, QED 0.4
Compound (SMILES): COc1ccc2c(c1)C1CC1(C(=O)N1C[C@@H](C)N(C(C)=O)[C@@H](C)C1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21
InChIKey: HTOYEVBOEUHJBV-GZERJIQXSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of human PXR expressed in human HepG2 cells by luciferase reporter gene assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 689.88, ALogP 4.86, HBA 7, HBD 1, PSA 121.26, QED 0.4
Compound (SMILES): O=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)C[C@]1(C(=O)N2CCOCC2)C[C@@H]1c1ccccc1-3
InChIKey: SBFKGFBVADYQPX-AYWVHJORSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV Con1 genotype 1b NS5B RNA dependent RNA polymerase P495A mutant-mediated incorporation of radiolabeled nucleotides by scintillation proximity assay
Measurement: EC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 484.6, ALogP 5.4, HBA 4, HBD 1, PSA 71.77, QED 0.54
Compound (SMILES): O=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)C[C@@]1(C(=O)N2CCOCC2)C[C@H]1c1ccccc1-3
InChIKey: SBFKGFBVADYQPX-NGQVCNFZSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV Con1 genotype 1b NS5B RNA dependent RNA polymerase P495A mutant-mediated incorporation of radiolabeled nucleotides by scintillation proximity assay
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 484.6, ALogP 5.4, HBA 4, HBD 1, PSA 71.77, QED 0.54
Compound (SMILES): CN(C)S(=O)(=O)NC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)C[C@]1(C(=O)N2CCOCC2)C[C@@H]1c1ccccc1-3
InChIKey: JIXPZWMCBZNSQS-HVIPQOSHSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV Con1 genotype 1b NS5B RNA dependent RNA polymerase P495A mutant-mediated incorporation of radiolabeled nucleotides by scintillation proximity assay
Measurement: EC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 590.75, ALogP 4.24, HBA 6, HBD 1, PSA 100.95, QED 0.48
Compound (SMILES): CNc1nc(Nc2cnn3c2COC(C)(C)C3)ncc1C(F)(F)F
InChIKey: ITUAIACZHPLOAS-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 (unknown origin)
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 342.32, ALogP 2.79, HBA 7, HBD 2, PSA 76.89, QED 0.89
Compound (SMILES): CNc1nc(Nc2cnn3c2COCC3)ncc1C(F)(F)F
InChIKey: LLTDZFXQHNQWKA-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 (unknown origin)
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 314.27, ALogP 2.01, HBA 7, HBD 2, PSA 76.89, QED 0.9
Compound (SMILES): CNc1nc(Nc2cnn3c2C(C)O[C@@H](C)C3)ncc1C(F)(F)F
InChIKey: HVPGKPCGQMAXGL-JAMMHHFISA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 (unknown origin)
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 342.33, ALogP 2.96, HBA 7, HBD 2, PSA 76.89, QED 0.89
Compound (SMILES): CNc1nc(Nc2cnn3c2C(C)OCC3)ncc1C(F)(F)F
InChIKey: YCUKUBANXXIFKX-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 (unknown origin)
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 328.3, ALogP 2.57, HBA 7, HBD 2, PSA 76.89, QED 0.9
Compound (SMILES): CNc1nc(Nc2cn(C(C)(C)C#N)nc2C)ncc1C(F)(F)F
InChIKey: ZPPUMAMZIMPJGP-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of TTK (unknown origin)
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 339.32, ALogP 3.04, HBA 7, HBD 2, PSA 91.45, QED 0.89
Compound (SMILES): CNc1nc(Nc2cnn(C(C)(C)C#N)c2C)ncc1C(F)(F)F
InChIKey: BMKSPRZCAMDYCM-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 (unknown origin)
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 339.33, ALogP 3.04, HBA 7, HBD 2, PSA 91.45, QED 0.89
Compound (SMILES): CNc1nc(Nc2cn(C3(C#N)CC3)nc2C)ncc1C(F)(F)F
InChIKey: MYGTVURNPPBOCT-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 (unknown origin)
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 337.31, ALogP 2.8, HBA 7, HBD 2, PSA 91.45, QED 0.89
Compound (SMILES): CNc1nc(Nc2cn([C@H]3CCN(C4COC4)C[C@H]3F)nc2C)ncc1C(F)(F)F
InChIKey: WQELVDRHGRUOCD-HIFRSBDPSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 (unknown origin)
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 429.42, ALogP 2.77, HBA 8, HBD 2, PSA 80.13, QED 0.71
Compound (SMILES): CNc1nc(Nc2cnn([C@H]3CCN(C4COC4)C[C@@H]3F)c2Cl)ncc1C(F)(F)F
InChIKey: PUXPEQJKNAWNQA-AAEUAGOBSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 (unknown origin)
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 449.84, ALogP 3.11, HBA 8, HBD 2, PSA 80.13, QED 0.68
Compound (SMILES): CNc1nc(Nc2cnn(C3(C#N)CC3)c2Cl)ncc1C(F)(F)F
InChIKey: QVMQIGDQNDCVJU-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 (unknown origin)
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 357.73, ALogP 3.14, HBA 7, HBD 2, PSA 91.45, QED 0.87
Compound (SMILES): CNc1nc(Nc2cnn(C3COC3)c2C)ncc1C(F)(F)F
InChIKey: LKBKYMMKFJAHFT-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 (unknown origin) phosphorylation by cell-based assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 328.3, ALogP 2.36, HBA 7, HBD 2, PSA 76.89, QED 0.9
Compound (SMILES): CNc1nc(Nc2cnn(C3CCOCC3)c2C)ncc1C(F)(F)F
InChIKey: JWLGCFYUZNUXAZ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 (unknown origin)
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 356.35, ALogP 3.14, HBA 7, HBD 2, PSA 76.89, QED 0.88
Compound (SMILES): CNc1nc(Nc2cnn(C3CCN(C4COC4)CC3)c2C)ncc1C(F)(F)F
InChIKey: ZIEBOMWLUGWKRY-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 (unknown origin)
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 411.43, ALogP 2.82, HBA 8, HBD 2, PSA 80.13, QED 0.78
Compound (SMILES): CCCC[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](CO)C(=O)NCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: UXKXLWHPLWJRQG-DHHLODHWSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]-[LTT]-SS28 from human SST1 receptor expressed in CHO cells after 2 hrs by autoradiographic analysis
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 1979.32
Compound (SMILES): CCCC[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]1CSSC[C@@H](C(=O)N[C@@H](CO)C(=O)NCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: UXKXLWHPLWJRQG-BXKYSGGJSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-[LTT]-SS28 from human SST2 receptor expressed in Chinese hamster CCL-39 cells after 2 hrs by autoradiographic analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 1979.32
Compound (SMILES): CCCC[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)NCC(=O)O)[C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: BREFCUWAHKPTKC-WQUXFBBMSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]-[LTT]-SS28 from human SST1 receptor expressed in CHO cells after 2 hrs by autoradiographic analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1916.17
Compound (SMILES): CCCC[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)NCC(=O)O)[C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: DAHWOTXFLJRLJP-AVLPXKROSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]-[LTT]-SS28 from human SST3 receptor expressed in Chinese hamster CCL-39 cells after 2 hrs by autoradiographic analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1900.17
Compound (SMILES): C[C@H](NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)NCC(=O)N[C@H]1CSSC[C@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: SXNLMYUYELPYJK-MDDAJISYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]-[LTT]-SS28 from human SST5 receptor expressed in HEK293 cells after 2 hrs by autoradiographic analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 2052.33
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)COCCOCCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: BAKKGNVIBVRHQE-UOAPYMMUSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]-[LTT]-SS28 from human SST5 receptor expressed in HEK293 cells after 2 hrs by autoradiographic analysis
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 1755.01
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)COCCOCCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: OSIAEQMANOYRHC-NPMQVKKYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]-[LTT]-SS28 from human SST3 receptor expressed in Chinese hamster CCL-39 cells after 2 hrs by autoradiographic analysis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 1854.15
Compound (SMILES): C[C@H](NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)NCC(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: DNESPLSADCEOBA-ZGBYHZLFSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]-[LTT]-SS28 from human SST5 receptor expressed in HEK293 cells after 2 hrs by autoradiographic analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 2024.31
Compound (SMILES): CCOC(=O)c1ccc2nc(-c3cccnc3)c3c(c2c1)N(Cc1ccccc1)CCC3
InChIKey: GLCBTTCWFDKFDR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 423.52, ALogP 5.43, HBA 5, HBD 0, PSA 55.32, QED 0.4
Compound (SMILES): CCOC(=O)c1ccc2nc(-c3ccc(C(=O)OC)cc3)c3c(c2c1)N(Cc1ccccc1)CCC3
InChIKey: OEIOKCICXJJBHT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 6620 nM (pChEMBL 5.179999828338623)
Descriptors: MW 480.56, ALogP 5.82, HBA 6, HBD 0, PSA 68.73, QED 0.32
Compound (SMILES): CCOC(=O)c1ccc2nc(-c3ccc(Cl)cc3)c3c(c2c1)NCCC3
InChIKey: ATKVVQSYUASWHF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 366.85, ALogP 5.09, HBA 4, HBD 1, PSA 51.22, QED 0.66
Compound (SMILES): CCOC(=O)c1ccc2nc(-c3ccc(Cl)cc3)c3c(c2c1)N(Cc1ccc(OC)cc1)CCC3
InChIKey: QRHCYMJDPGJISK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 487, ALogP 6.69, HBA 5, HBD 0, PSA 51.66, QED 0.28
Compound (SMILES): CCNC(=O)c1ccc2nc(-c3ccc(Cl)cc3)c3c(c2c1)N(Cc1ccccc1)CCC3
InChIKey: JZHJADLDLNMVKV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Mixed-type inhibition of human recombinant AChE using acetylthiocholine iodide as substrate assessed as enzyme-inhibitor complex by Lineweaver-Burk plot analysis
Measurement: Ki = 785 nM (pChEMBL 6.110000133514404)
Descriptors: MW 455.99, ALogP 6.26, HBA 3, HBD 1, PSA 45.23, QED 0.39
Compound (SMILES): CCNCc1ccc2nc(-c3ccc(Cl)cc3)c3c(c2c1)N(Cc1ccccc1)CCC3
InChIKey: OEOVOFDXVTWLSY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 942 nM (pChEMBL 6.03000020980835)
Descriptors: MW 442.01, ALogP 6.62, HBA 3, HBD 1, PSA 28.16, QED 0.36
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)[O-].[K+]
InChIKey: MLICVSDCCDDWMD-KVVVOXFISA-M
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Binding affinity to human FABP3 expressed in Escherichia coli BL21 (DE3) at 60 uM by surface plasmon resonance analysis
Measurement: Kd = 73300 nM (pChEMBL 4.130000114440918)
Descriptors: MW 320.56
Compound (SMILES): CCCCCCCCCCC/C=C\CCCCC(=O)[O-].[K+]
InChIKey: CAIAQDIOUWAZIY-USGGBSEESA-M
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Binding affinity to human FABP3 expressed in Escherichia coli BL21 (DE3) at 60 uM by surface plasmon resonance analysis
Measurement: Kd = 54200 nM (pChEMBL 4.269999980926514)
Descriptors: MW 282.47, ALogP 6.11, HBA 1, HBD 1, PSA 37.3, QED 0.29
Compound (SMILES): CCOC(=O)c1ccc2nc(-c3cccnc3)c3c(c2c1)NCCC3
InChIKey: CAYLLNNRKRSNSP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 333.39, ALogP 3.83, HBA 5, HBD 1, PSA 64.11, QED 0.74
Compound (SMILES): CCNC(=O)c1ccc2nc(-c3ccc(Cl)cc3)c3c(c2c1)NCCC3
InChIKey: KBNHGKIAHMMUCH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Mixed-type inhibition of human recombinant AChE using acetylthiocholine iodide as substrate assessed as enzyme-substrate-inhibitor complex by Lineweaver-Burk plot analysis
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 365.86, ALogP 4.66, HBA 3, HBD 2, PSA 54.02, QED 0.71
Compound (SMILES): CCNCc1ccc2nc(-c3ccc(Cl)cc3)c3c(c2c1)NCCC3
InChIKey: SHQNSNOQZLYJOO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 351.88, ALogP 5.02, HBA 3, HBD 2, PSA 36.95, QED 0.69
Compound (SMILES): CCNCc1ccc2nc(-c3cccnc3)c3c(c2c1)NCCC3
InChIKey: HQGPIDRUKNOSLE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 318.42, ALogP 3.76, HBA 4, HBD 2, PSA 49.84, QED 0.77
Compound (SMILES): CCOC(=O)c1ccc2nc(-c3ccc(Cl)cc3)c3c(c2c1)N(Cc1ccccc1)C(=O)CC3
InChIKey: UBCXCPFVKYUOKF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 5210 nM (pChEMBL 5.28000020980835)
Descriptors: MW 470.96, ALogP 6.21, HBA 4, HBD 0, PSA 59.5, QED 0.33
Compound (SMILES): CCOC(=O)c1ccc2nc(-c3cccnc3)c3c(c2c1)N(Cc1ccccc1)C(=O)CC3
InChIKey: ULQHQGIQRTXVRN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 437.5, ALogP 4.95, HBA 5, HBD 0, PSA 72.39, QED 0.41
Compound (SMILES): CCOC(=O)c1ccc2nc(-c3ccc(C(=O)OC)cc3)c3c(c2c1)N(Cc1ccccc1)C(=O)CC3
InChIKey: BUADFWCFPTYCHX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 494.55, ALogP 5.34, HBA 6, HBD 0, PSA 85.8, QED 0.34
Compound (SMILES): CCOC(=O)c1ccc2nc(-c3ccc(Cl)cc3)c3c(c2c1)N(Cc1ccccc1)CCC3
InChIKey: KNHYHZFNDHJMIL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 6330 nM (pChEMBL 5.199999809265137)
Descriptors: MW 456.97, ALogP 6.68, HBA 4, HBD 0, PSA 42.43, QED 0.31
Compound (SMILES): c1ccc([Se][Se]c2ccccc2)cc1
InChIKey: YWWZCHLUQSHMCL-UHFFFAOYSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O75936
Assay: Inhibition of human BBOX pre-incubated for 20 mins using TBS-protected fluorescein probe and Fe (II) (Fe(NH4)2(SO4)2 salt by fluoride release assay
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 312.13
Compound (SMILES): Cc1cc(CNC(=O)c2nn(C)c3nc(OCc4ccccn4)ccc23)on1
InChIKey: FAFUGSGKZKRDLM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 expressed in HEK293 cells assessed as inhibition of glutamate-induced calcium flux after 16 to 24 hrs by FLIPR assay
Measurement: IC50 = 1002 nM (pChEMBL 6)
Descriptors: MW 378.39, ALogP 2.17, HBA 8, HBD 1, PSA 107.96, QED 0.55
Compound (SMILES): CCN(CC)C(=O)c1nn(C)c2nc(OCc3ccccn3)cnc12
InChIKey: FTDUCDNGVCWREJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 expressed in HEK293 cells assessed as inhibition of glutamate-induced calcium flux after 16 to 24 hrs by FLIPR assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 340.39, ALogP 1.82, HBA 7, HBD 0, PSA 86.03, QED 0.68
Compound (SMILES): Cn1nc(-c2ccccc2)c2ccc(OCc3ccccn3)nc21
InChIKey: HDQXOJTXTIYMPC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-MPEPy from human mGluR5 expressed in HEK293FT cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 316.36, ALogP 3.61, HBA 5, HBD 0, PSA 52.83, QED 0.58
Compound (SMILES): Cn1nc(-c2ccccn2)c2ccc(OCc3ccccn3)nc21
InChIKey: PFUZMPXTFKEIQR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-MPEPy from human mGluR5 expressed in HEK293FT cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 317.35, ALogP 3, HBA 6, HBD 0, PSA 65.72, QED 0.58
Compound (SMILES): Cn1nc(-c2cccnc2)c2ccc(OCc3ccccn3)nc21
InChIKey: UDNFRXCDPYGWRA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-MPEPy from human mGluR5 expressed in HEK293FT cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 317.35, ALogP 3, HBA 6, HBD 0, PSA 65.72, QED 0.58
Compound (SMILES): Cn1nc(-c2cccnc2)c2ncc(OCc3ccccn3)nc21
InChIKey: PKHUDNJMPFOIEY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-MPEPy from human mGluR5 expressed in HEK293FT cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 318.34, ALogP 2.4, HBA 7, HBD 0, PSA 78.61, QED 0.57
Compound (SMILES): Cc1cccnc1-c1nn(C)c2nc(OCc3ccccn3)cnc12
InChIKey: SZAGWSQZJBUCOS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-MPEPy from human mGluR5 expressed in HEK293FT cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 332.37, ALogP 2.71, HBA 7, HBD 0, PSA 78.61, QED 0.57
Compound (SMILES): Cc1ccncc1-c1nn(C)c2nc(OCc3ccccn3)cnc12
InChIKey: RDLSKDOSNKLEAQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to adenosine A2A receptor (unknown origin)
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 332.37, ALogP 2.71, HBA 7, HBD 0, PSA 78.61, QED 0.57
Compound (SMILES): Cn1nc(-c2cnccc2C(F)(F)F)c2ncc(OCc3ccccn3)nc21
InChIKey: UHUFBNVEMLJTKS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-MPEPy from human mGluR5 expressed in HEK293FT cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 386.34, ALogP 3.42, HBA 7, HBD 0, PSA 78.61, QED 0.53
Compound (SMILES): Cn1nc(-c2ncccc2OC(F)F)c2ncc(OCc3ccccn3)nc21
InChIKey: ALTIRUHSTCYURC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-MPEPy from human mGluR5 expressed in HEK293FT cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 384.35, ALogP 3, HBA 8, HBD 0, PSA 87.84, QED 0.5
Compound (SMILES): Cc1c(Cl)cncc1-c1nn(C)c2nc(OCc3ccccn3)cnc12
InChIKey: JWJMJKSGYPCRTH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-MPEPy from human mGluR5 expressed in HEK293FT cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 366.81, ALogP 3.36, HBA 7, HBD 0, PSA 78.61, QED 0.55
Compound (SMILES): Cc1ccnnc1-c1nn(C)c2nc(OCc3ccccn3)cnc12
InChIKey: YGLRTXXKBNPOLL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-MPEPy from human mGluR5 expressed in HEK293FT cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 333.36, ALogP 2.1, HBA 8, HBD 0, PSA 91.5, QED 0.56
Compound (SMILES): Cc1c(-c2nn(C)c3nc(OCc4ccccn4)cnc23)cnn1C
InChIKey: MXYXLYAPGNYCAH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-MPEPy from human mGluR5 expressed in HEK293FT cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 335.37, ALogP 2.05, HBA 8, HBD 0, PSA 83.54, QED 0.57
Compound (SMILES): CCn1nc(-c2cnccc2C)c2ncc(OCc3ccccn3)nc21
InChIKey: WHDRJAWACNRMAR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-MPEPy from human mGluR5 expressed in HEK293FT cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 346.39, ALogP 3.19, HBA 7, HBD 0, PSA 78.61, QED 0.55
Compound (SMILES): Cc1ccncc1-c1nn(C2CC2)c2nc(OCc3ccccn3)cnc12
InChIKey: ASEXGBOOLPFOOK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-MPEPy from human mGluR5 expressed in HEK293FT cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 358.41, ALogP 3.51, HBA 7, HBD 0, PSA 78.61, QED 0.54
Compound (SMILES): CCC(C)NC(=O)c1nn(C)c2nc(OCc3cccc(C)n3)ccc12
InChIKey: XAOXZAQUVZOTHC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 expressed in HEK293 cells assessed as inhibition of glutamate-induced calcium flux after 16 to 24 hrs by FLIPR assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 353.43, ALogP 2.78, HBA 6, HBD 1, PSA 81.93, QED 0.74
Compound (SMILES): CCNC(=O)c1nn(C)c2nc(OCc3cccc(C)n3)ccc12
InChIKey: BRJGPYREHPMBAR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 expressed in HEK293 cells assessed as inhibition of glutamate-induced calcium flux after 16 to 24 hrs by FLIPR assay
Measurement: IC50 = 59.6 nM (pChEMBL 7.21999979019165)
Descriptors: MW 325.37, ALogP 2, HBA 6, HBD 1, PSA 81.93, QED 0.78
Compound (SMILES): CCN(CC)C(=O)c1nn(C)c2nc(OCc3cccc(C)n3)ccc12
InChIKey: NNMJXPKTSRZATE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 expressed in HEK293 cells assessed as inhibition of glutamate-induced calcium flux after 16 to 24 hrs by FLIPR assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 353.43, ALogP 2.73, HBA 6, HBD 0, PSA 73.14, QED 0.68
Compound (SMILES): CCN(CC)C(=O)c1nn(C)c2nc(OCc3ccccn3)ccc12
InChIKey: PYGURBRUNSVSMZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 expressed in HEK293 cells assessed as inhibition of glutamate-induced calcium flux after 16 to 24 hrs by FLIPR assay
Measurement: IC50 = 5.67 nM (pChEMBL 8.25)
Descriptors: MW 339.4, ALogP 2.42, HBA 6, HBD 0, PSA 73.14, QED 0.69
Compound (SMILES): C[C@@H]1CCCN1C(=O)c1nn(C)c2nc(OCc3ccccn3)ccc12
InChIKey: CFGXSLFUPKEOSD-CYBMUJFWSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 expressed in HEK293 cells assessed as inhibition of glutamate-induced calcium flux after 16 to 24 hrs by FLIPR assay
Measurement: IC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 351.41, ALogP 2.57, HBA 6, HBD 0, PSA 73.14, QED 0.72
Compound (SMILES): Cn1nc(C(=O)N2CCOCC2)c2ccc(OCc3ccccn3)nc21
InChIKey: YAOOWQWIHCHMIS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 expressed in HEK293 cells assessed as inhibition of glutamate-induced calcium flux after 16 to 24 hrs by FLIPR assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 353.38, ALogP 1.41, HBA 7, HBD 0, PSA 82.37, QED 0.71
Compound (SMILES): O=C1[C@@H]2SS[C@@H](C(=O)N2Cc2ccccc2)N1Cc1ccccc1
InChIKey: FXPKLEMHXHHIDS-ROUUACIJSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of N-terminal GST-tagged recombinant human Histone-lysine N-methyltransferase G9a using S-(5'-adenosyl)-L-methionine chloride as substrate after 30 mins
Measurement: IC50 = 4897.79 nM (pChEMBL 5.309999942779541)
Descriptors: MW 356.47, ALogP 3.1, HBA 4, HBD 0, PSA 40.62, QED 0.79
Compound (SMILES): CN1C(=O)[C@@]23C[C@]4([C@]56C[C@@]78S[C@@](CO)(C(=O)N7[C@H]5Nc5ccccc56)N(C)C8=O)c5ccccc5N[C@@H]4N2C(=O)[C@]1(CO)S3
InChIKey: GTWBRYPJUZEXNW-PNVYSBBASA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of N-terminal GST-tagged recombinant human Histone-lysine N-methyltransferase G9a using S-(5'-adenosyl)-L-methionine chloride as substrate after 30 mins
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 632.72, ALogP 0.04, HBA 10, HBD 4, PSA 145.76, QED 0.37
Compound (SMILES): C=Cc1cc([C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)Nc2cccc(C(=O)NS(=O)(=O)c3ccc(C(F)(F)F)cc3)c2)ccc1Oc1cc(OC)nc(-c2ccccc2)n1
InChIKey: JRYMIUUGCMGFQZ-QPPIDDCLSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepacivirus C
UniProt: C1KIQ2
Assay: Inhibition of Hepatitis C virus genotype 1a full length NS3/2K-NS4A protease D168V mutant using Ac-DED(Edans)EEAbupsi[COO]ASK(Dabcyl)-NH2 as substrate incubated for 10 mins prior to substrate addition by FRET analysis
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 916.98, ALogP 8.46, HBA 11, HBD 4, PSA 204.01, QED 0.08
Compound (SMILES): N=C(Nc1cccc(CNCCc2cccc(F)c2)c1)c1cccs1
InChIKey: QJSHZJYEBIUVCD-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of recombinant mouse iNOS overexpressed in Escherichia coli using L-arginine as substrate assessed as nitric oxide formation measured for 60 secs by hemoglobin capture assay
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 353.47, ALogP 4.66, HBA 3, HBD 3, PSA 47.91, QED 0.33
Compound (SMILES): CCN(CCc1cccc(F)c1)Cc1cccc(NC(=N)c2cccs2)c1
InChIKey: DFFRHUPAEPPGQC-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of recombinant mouse iNOS overexpressed in Escherichia coli using L-arginine as substrate assessed as nitric oxide formation measured for 60 secs by hemoglobin capture assay
Measurement: Ki = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 381.52, ALogP 5.39, HBA 3, HBD 2, PSA 39.12, QED 0.41
Compound (SMILES): N=C(Nc1cccc(-c2cccc(NC(=N)c3cccs3)c2)c1)c1cccs1
InChIKey: ACHJMDNIBGAZJH-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of recombinant rat nNOS overexpressed in Escherichia coli using L-arginine as substrate assessed as nitric oxide formation measured for 60 secs by hemoglobin capture assay
Measurement: Ki = 787 nM (pChEMBL 6.099999904632568)
Descriptors: MW 402.55, ALogP 6.35, HBA 4, HBD 4, PSA 71.76, QED 0.23
Compound (SMILES): Cc1cccc(NC(=S)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1
InChIKey: FHKNYRDPAVRBFO-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Enzyme Assay: PHGDH assay buffer contained 50 mM TEA pH 8.0, 10 mM MgCl2, 0.05% BSA, and 0.01% Tween-20. PHGDH enzyme buffer consisted of assay buffer with 20 nM PHGDH and 0.2 mg/mL diaphorase. PHGDH substrate buffer contained 0.3 mM NAD 1.25 mM glutamate, 0.1 mM 3-phosphoglycerate, 0.2 mM resazurin, 1 μM PSAT1, and 1 μM PSPH. qHTS was performed in 1536-well plates dispensed with a BioRAPTR FRD. Each well contained equal volumes of substrate buffer and assay buffer. Plates were read at 0 minutes and 20 minutes at room temperature with a ViewLux uHTS Microplate Imager (PerkinElmer). Follow-up assays were performed in black 384-well plates (Greiner) in 20 μL of enzyme buffer to which compounds were added in dose-response with an HP D300 digital dispenser (Hewlett-Packard), followed by addition of 20 μL of substrate buffer. Plates were incubated at room temperature (25° C.) and read at 0 and 20 minutes with a Spectramax M5 plate reader (Molecular Devices) in fluorescence intensity mode with a λex=550 nm and λem=600 nm (emission cutoff=590 nm).
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 379.45, ALogP 4.53, HBA 2, HBD 1, PSA 18.51, QED 0.77