lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(/C=N/NC(=O)CSc2cc(C)nc3ccccc23)cc(C#N)c1OC
InChIKey: VDKFMHXNRQVNFK-WYMPLXKRSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Mus musculus
UniProt: Q8CA95
Assay: Inhibition of mouse PDE10A assessed as inhibition of hydrolysis of [3H]cGMP to [3H]GMP after 20 mins by scintillation counting
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 420.49, ALogP 3.67, HBA 7, HBD 1, PSA 96.6, QED 0.36
Compound (SMILES): COc1cc(/C=N/NC(=O)CSc2cc(C)nc3ccccc23)cc(Br)c1OC
InChIKey: BIFCVMOFFOGNOJ-FOKLQQMPSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Mus musculus
UniProt: Q8CA95
Assay: Inhibition of mouse PDE10A assessed as inhibition of hydrolysis of [3H]cGMP to [3H]GMP after 20 mins by scintillation counting
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 474.38, ALogP 4.57, HBA 6, HBD 1, PSA 72.81, QED 0.31
Compound (SMILES): COc1cc(/C=N/NC(=O)CSc2cc(C)nc3ccccc23)cc(Cl)c1OC
InChIKey: GZHOMJNJBWRWHI-FOKLQQMPSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Mus musculus
UniProt: Q8CA95
Assay: Inhibition of mouse PDE10A assessed as inhibition of hydrolysis of [3H]cGMP to [3H]GMP after 20 mins by scintillation counting
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 429.93, ALogP 4.46, HBA 6, HBD 1, PSA 72.81, QED 0.34
Compound (SMILES): COc1cc(/C=N/NC(=O)CSc2cc(C)nc3ccccc23)cc(F)c1OC
InChIKey: CPMNQTYGMXWJKY-FOKLQQMPSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Mus musculus
UniProt: Q8CA95
Assay: Inhibition of mouse PDE10A assessed as inhibition of hydrolysis of [3H]cGMP to [3H]GMP after 20 mins by scintillation counting
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 413.47, ALogP 3.94, HBA 6, HBD 1, PSA 72.81, QED 0.36
Compound (SMILES): COc1cc(/C=N/NC(=O)CSc2cc(C)nc3ccccc23)cc(OC)c1C#N
InChIKey: JXSYFVQVZWDDSE-WYMPLXKRSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Mus musculus
UniProt: Q8CA95
Assay: Inhibition of mouse PDE10A assessed as inhibition of hydrolysis of [3H]cGMP to [3H]GMP after 20 mins by scintillation counting
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 420.49, ALogP 3.67, HBA 7, HBD 1, PSA 96.6, QED 0.36
Compound (SMILES): COc1cc(/C=N/NC(=O)CSc2cc(C)nc3ccccc23)cc(OC)c1Br
InChIKey: CJRCYVQJLGGQPI-FOKLQQMPSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Mus musculus
UniProt: Q8CA95
Assay: Inhibition of mouse PDE10A assessed as inhibition of hydrolysis of [3H]cGMP to [3H]GMP after 20 mins by scintillation counting
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 474.38, ALogP 4.57, HBA 6, HBD 1, PSA 72.81, QED 0.31
Compound (SMILES): COc1cc(/C=N/NC(=O)CSc2ccncn2)cc(OC)c1OC
InChIKey: CSPIXKAHLZIHDK-UFWORHAWSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Mus musculus
UniProt: Q8CA95
Assay: Inhibition of mouse PDE10A assessed as inhibition of hydrolysis of [3H]cGMP to [3H]GMP after 20 mins by scintillation counting
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 362.41, ALogP 1.74, HBA 8, HBD 1, PSA 94.93, QED 0.33
Compound (SMILES): COc1cc(/C=N/NC(=O)CSc2ccc(OC(F)(F)F)cc2)cc(OC)c1OC
InChIKey: CPSWMMWOKROGJF-AUEPDCJTSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Mus musculus
UniProt: Q8CA95
Assay: Inhibition of mouse PDE10A assessed as inhibition of hydrolysis of [3H]cGMP to [3H]GMP after 20 mins by scintillation counting
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 444.43, ALogP 3.85, HBA 7, HBD 1, PSA 78.38, QED 0.36
Compound (SMILES): COc1ccccc1SCC(=O)N/N=C/c1cc(OC)c(OC)c(OC)c1
InChIKey: SYGUJPMJNZARIW-RGVLZGJSSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Mus musculus
UniProt: Q8CA95
Assay: Inhibition of mouse PDE10A assessed as inhibition of hydrolysis of [3H]cGMP to [3H]GMP after 20 mins by scintillation counting
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 390.46, ALogP 2.96, HBA 7, HBD 1, PSA 78.38, QED 0.4
Compound (SMILES): CC(=O)Nc1ccc2c(c1)OCCc1cc(C(=O)N(C)c3ccccc3Cl)sc1-2
InChIKey: RTUHEKLMDKJAQG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Apparent binding affinity to PI3Kalpha using PIP3 as substrate after 30 mins by fluorescence polarization assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 426.93, ALogP 5.24, HBA 4, HBD 1, PSA 58.64, QED 0.62
Compound (SMILES): CN(C(=O)c1cc2c(s1)-c1ccc(C(N)=O)cc1OCC2)c1ccccc1Cl
InChIKey: ZIAMYBTXHWHKGO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha-mediated AKT Ser 473 phosphorylation in human PC3 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 412.9, ALogP 4.38, HBA 4, HBD 1, PSA 72.63, QED 0.69
Compound (SMILES): CNC(=O)c1ccc2c(c1)OCCc1cc(C(=O)N(C)c3ccccc3Cl)sc1-2
InChIKey: MAUSGNVMOUOQFG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Apparent binding affinity to PI3Kalpha using PIP3 as substrate after 30 mins by fluorescence polarization assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 426.93, ALogP 4.64, HBA 4, HBD 1, PSA 58.64, QED 0.66
Compound (SMILES): N#Cc1ccccc1Oc1ccc(C(=O)NCc2ccncc2)cc1
InChIKey: SPHCZZBTYLIKMU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant 5'-c-myc, His6-tagged p38-alpha using MSK1 as substrate assessed as inhibition of phosphorylation after 60 mins by ELISA in presence of ATP
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 329.36, ALogP 3.68, HBA 4, HBD 1, PSA 75.01, QED 0.77
Compound (SMILES): O=C(NCc1ccncc1)c1ccc(Oc2ccc(C#CC3(O)CN4CCC3CC4)cc2)cc1
InChIKey: FEOIBPWKGPFSTB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 453.54, ALogP 3.61, HBA 5, HBD 2, PSA 74.69, QED 0.58
Compound (SMILES): O=C(NCc1ccncn1)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1
InChIKey: YNSKBMXZDCLQIV-MHZLTWQESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.53, ALogP 3.01, HBA 6, HBD 2, PSA 87.58, QED 0.58
Compound (SMILES): COc1ccc(NC(=S)N2N=C(c3ccccc3)CC2c2ccccc2O)cc1
InChIKey: VSUUEKWKDDDHRP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B expressed in BTI insect cells using p-tyramine as substrate after 60 mins
Measurement: Ki = 60220 nM (pChEMBL 4.21999979019165)
Descriptors: MW 403.51, ALogP 4.95, HBA 4, HBD 2, PSA 57.09, QED 0.6
Compound (SMILES): Cc1ccc(NC(=S)N2N=C(c3ccccc3)CC2c2ccccc2O)cc1
InChIKey: YEHFESQCXYMYGB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B expressed in BTI insect cells using p-tyramine as substrate after 60 mins
Measurement: Ki = 69900 nM (pChEMBL 4.159999847412109)
Descriptors: MW 387.51, ALogP 5.25, HBA 3, HBD 2, PSA 47.86, QED 0.6
Compound (SMILES): COc1ccccc1NC(=S)N1N=C(c2ccccc2)CC1c1ccccc1O
InChIKey: SZGVZXBLXZBTLX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B expressed in BTI insect cells using p-tyramine as substrate after 60 mins
Measurement: Ki = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 403.51, ALogP 4.95, HBA 4, HBD 2, PSA 57.09, QED 0.6
Compound (SMILES): Cc1ccccc1NC(=S)N1N=C(c2ccccc2)CC1c1ccccc1O
InChIKey: HBAGPQITQQIPRY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B expressed in BTI insect cells using p-tyramine as substrate after 60 mins
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 387.51, ALogP 5.25, HBA 3, HBD 2, PSA 47.86, QED 0.6
Compound (SMILES): Cc1ccc(C2CC(c3ccccc3)=NN2C(N)=O)cc1
InChIKey: YULVRNZIINHBGI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B expressed in BTI insect cells using p-tyramine as substrate after 60 mins
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 279.34, ALogP 3.22, HBA 2, HBD 1, PSA 58.69, QED 0.9
Compound (SMILES): NC(=O)N1N=C(c2ccccc2)CC1c1ccncc1
InChIKey: AIYSLZCUWBROPT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B expressed in BTI insect cells using p-tyramine as substrate after 60 mins
Measurement: Ki = 4790 nM (pChEMBL 5.320000171661377)
Descriptors: MW 266.3, ALogP 2.31, HBA 3, HBD 1, PSA 71.58, QED 0.91
Compound (SMILES): COc1ccc(C2CC(c3ccccc3)=NN2C(N)=O)cc1
InChIKey: WCVHAZPMDTXWOY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B expressed in BTI insect cells using p-tyramine as substrate after 60 mins
Measurement: Ki = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 295.34, ALogP 2.93, HBA 3, HBD 1, PSA 67.92, QED 0.95
Compound (SMILES): NC(=O)N1N=C(c2ccccc2)CC1c1ccc(Cl)cc1
InChIKey: WHLBSYYFHULBMX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B expressed in BTI insect cells using p-tyramine as substrate after 60 mins
Measurement: Ki = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 299.76, ALogP 3.57, HBA 2, HBD 1, PSA 58.69, QED 0.91
Compound (SMILES): NC(=S)N1N=C(c2ccccc2)CC1c1ccncc1
InChIKey: JFUHBVOARWDKKJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B expressed in BTI insect cells using p-tyramine as substrate after 60 mins
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 282.37, ALogP 2.48, HBA 3, HBD 1, PSA 54.51, QED 0.86
Compound (SMILES): Cc1ccc(C2CC(c3ccccc3)=NN2C(=N)N)cc1
InChIKey: ZZBZBISQLKMVIP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B expressed in BTI insect cells using p-tyramine as substrate after 60 mins
Measurement: Ki = 4110 nM (pChEMBL 5.389999866485596)
Descriptors: MW 278.36, ALogP 3.04, HBA 2, HBD 2, PSA 65.47, QED 0.65
Compound (SMILES): N=C(N)N1N=C(c2ccccc2)CC1c1ccncc1
InChIKey: UMWXHHKHCCQXSZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B expressed in BTI insect cells using p-tyramine as substrate after 60 mins
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 265.32, ALogP 2.13, HBA 3, HBD 2, PSA 78.36, QED 0.64
Compound (SMILES): N=C(N)N1N=C(c2ccccc2)CC1c1ccc(Cl)cc1
InChIKey: IYKXXWDIZKGVQR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B expressed in BTI insect cells using p-tyramine as substrate after 60 mins
Measurement: Ki = 4220 nM (pChEMBL 5.380000114440918)
Descriptors: MW 298.78, ALogP 3.38, HBA 2, HBD 2, PSA 65.47, QED 0.66
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCS)OC1=O
InChIKey: VEDPEVJAYWVUSJ-FJNFOTEGSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) incubated at 37 degC for 30 mins
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 496.68, ALogP 2.34, HBA 9, HBD 3, PSA 109.75, QED 0.34
Compound (SMILES): CNC(=O)c1ccc2c(c1)OCCc1cc(C(=O)N(C)c3ccc(C(=O)N(C)C)cc3Cl)sc1-2
InChIKey: GHUICRRPTSLMIY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha assessed as inhibition of PIP3 formation by fluorescence polarization assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 498, ALogP 4.34, HBA 5, HBD 1, PSA 78.95, QED 0.58
Compound (SMILES): CNC(=O)c1ccc2c(c1)OCCc1cc(C(=O)N(C)c3cc(C(=O)N(C)C)ccc3Cl)sc1-2
InChIKey: DQUCUUWRHZZMNA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta using PIP3 as substrate after 30 mins by fluorescence polarization assay
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 498, ALogP 4.34, HBA 5, HBD 1, PSA 78.95, QED 0.58
Compound (SMILES): O=C(c1ccccc1)c1cc2cc(Br)cc(O)c2oc1=O
InChIKey: NAUIAKAPZHKDRT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using p-tyramine substrate by fluorometric method
Measurement: IC50 = 73920 nM (pChEMBL 4.130000114440918)
Descriptors: MW 345.15, ALogP 3.49, HBA 4, HBD 1, PSA 67.51, QED 0.57
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)NCCc2c(-c3ccc(OC)cc3)n[nH]c2-c2ccccc2)cc1
InChIKey: OFFXBEADPZCVCG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of rabbit 15-LO using arachidonic acid by standard colorimetric assay
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 503.67, ALogP 6.01, HBA 4, HBD 2, PSA 84.08, QED 0.23
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)NCCc2c(-c3cccc(OC)c3)n[nH]c2-c2ccccc2)cc1
InChIKey: IMXODAOFWBSHSV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of rabbit 15-LO using arachidonic acid by standard colorimetric assay
Measurement: IC50 = 524 nM (pChEMBL 6.28000020980835)
Descriptors: MW 503.67, ALogP 6.01, HBA 4, HBD 2, PSA 84.08, QED 0.23
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)NCCc2c(-c3ccccc3)n[nH]c2-c2ccccc2)cc1
InChIKey: LIJHPPQPVVYQTA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of rabbit 15-LO using arachidonic acid by standard colorimetric assay
Measurement: IC50 = 313 nM (pChEMBL 6.5)
Descriptors: MW 473.64, ALogP 6, HBA 3, HBD 2, PSA 74.85, QED 0.26
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)NCCc2c(-c3ccccc3)n[nH]c2Cc2ccccc2)cc1
InChIKey: GDFBLHMZFJWYAN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of rabbit 15-LO using arachidonic acid by standard colorimetric assay
Measurement: IC50 = 918 nM (pChEMBL 6.039999961853027)
Descriptors: MW 487.67, ALogP 5.92, HBA 3, HBD 2, PSA 74.85, QED 0.24
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)NCCc2c(-c3cccs3)n[nH]c2-c2ccccc2)cc1
InChIKey: ZMUIUSVZADZYAZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of rabbit 15-LO using arachidonic acid by standard colorimetric assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 479.67, ALogP 6.06, HBA 4, HBD 2, PSA 74.85, QED 0.26
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)NCCc2c(-c3cccs3)n[nH]c2-c2cccs2)cc1
InChIKey: LECPGRBMDCKPOH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of rabbit 15-LO using arachidonic acid by standard colorimetric assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 485.7, ALogP 6.12, HBA 5, HBD 2, PSA 74.85, QED 0.25
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)NCCc2c(-c3cccs3)n[nH]c2-c2cccc(OC)c2)cc1
InChIKey: FDOBTLVKJAHQEM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of rabbit 15-LO using arachidonic acid by standard colorimetric assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 509.7, ALogP 6.07, HBA 5, HBD 2, PSA 84.08, QED 0.23
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)NCCc2c(-c3cccs3)n[nH]c2-c2cc(C)on2)cc1
InChIKey: AQDYSKXJMBBOMM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of rabbit 15-LO using arachidonic acid by standard colorimetric assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 484.65, ALogP 5.36, HBA 6, HBD 2, PSA 100.88, QED 0.28
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)NCCc2c(-c3cccs3)n[nH]c2-c2cnccn2)cc1
InChIKey: HWMBQCSPTRZEOP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of rabbit 15-LO using arachidonic acid by standard colorimetric assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 481.65, ALogP 4.85, HBA 6, HBD 2, PSA 100.63, QED 0.3
Compound (SMILES): CN([C@@H]1CCN(Cc2ccccc2)C1)S(=O)(=O)NCCc1c(-c2cccs2)n[nH]c1-c1ccccc1
InChIKey: BADDKPFFNHTYKM-HSZRJFAPSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of rabbit 15-LO using arachidonic acid by standard colorimetric assay
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 521.71, ALogP 4.39, HBA 5, HBD 2, PSA 81.33, QED 0.32
Compound (SMILES): COc1cccc(-c2[nH]nc(-c3cccs3)c2CCNS(=O)(=O)N(C)[C@@H]2CCN(Cc3ccccc3)C2)c1
InChIKey: PSVBEKARULHSMY-HSZRJFAPSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of rabbit 15-LO using arachidonic acid by standard colorimetric assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 551.74, ALogP 4.4, HBA 6, HBD 2, PSA 90.56, QED 0.29
Compound (SMILES): CN([C@@H]1CCN(Cc2ccccc2)C1)S(=O)(=O)NCCc1c(-c2cccs2)n[nH]c1-c1cccs1
InChIKey: MVDYZGCQVHAMFD-HXUWFJFHSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of rabbit 15-LO using arachidonic acid by standard colorimetric assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 527.74, ALogP 4.45, HBA 6, HBD 2, PSA 81.33, QED 0.32
Compound (SMILES): Cc1cc(-c2[nH]nc(-c3cccs3)c2CCNS(=O)(=O)N(C)[C@@H]2CCN(Cc3ccccc3)C2)no1
InChIKey: ZOWYTOZHDHUEQQ-HXUWFJFHSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of rabbit 15-LO using arachidonic acid by standard colorimetric assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 526.69, ALogP 3.68, HBA 7, HBD 2, PSA 107.36, QED 0.33
Compound (SMILES): CN([C@@H]1CCN(Cc2ccccc2)C1)S(=O)(=O)NCCc1c(-c2cccs2)n[nH]c1-c1cnccn1
InChIKey: PMFSNRJSMDYKPZ-HXUWFJFHSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of rabbit 15-LO using arachidonic acid by standard colorimetric assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 523.69, ALogP 3.18, HBA 7, HBD 2, PSA 107.11, QED 0.33
Compound (SMILES): CCN([C@@H]1CCN([C@H](C)c2ccccc2)C1)S(=O)(=O)NCCc1c(-c2cccs2)n[nH]c1-c1cnccn1
InChIKey: BEGIUPJPMZYKLX-IFMALSPDSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of rabbit 15-LO using arachidonic acid by standard colorimetric assay
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 551.74, ALogP 4.13, HBA 7, HBD 2, PSA 107.11, QED 0.29
Compound (SMILES): CCN([C@@H]1CCN([C@@H](C)c2ccccc2)C1)S(=O)(=O)NCCc1c(-c2cccs2)n[nH]c1-c1cnccn1
InChIKey: BEGIUPJPMZYKLX-RBBKRZOGSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of rabbit 15-LO using arachidonic acid by standard colorimetric assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 551.74, ALogP 4.13, HBA 7, HBD 2, PSA 107.11, QED 0.29
Compound (SMILES): CCN([C@@H]1CCN(C(C)(C)c2ccccc2)C1)S(=O)(=O)NCCc1c(-c2cccs2)n[nH]c1-c1cnccn1
InChIKey: VDVXMFKOIPDSMU-JOCHJYFZSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of rabbit 15-LO using arachidonic acid by standard colorimetric assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 565.77, ALogP 4.3, HBA 7, HBD 2, PSA 107.11, QED 0.28
Compound (SMILES): CCN([C@@H]1CCN(C(C)c2ccc(F)cc2)C1)S(=O)(=O)NCCc1c(-c2cccs2)n[nH]c1-c1cnccn1
InChIKey: XDQSDBOCBATCPK-AVKWCDSFSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of rabbit 15-LO using arachidonic acid by standard colorimetric assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 569.73, ALogP 4.27, HBA 7, HBD 2, PSA 107.11, QED 0.28
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OC3CC3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)CC(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: DWVZCUMIPFCHEI-YACVFLGRSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 23100 nM (pChEMBL 4.639999866485596)
Descriptors: MW 496.78, ALogP 7.85, HBA 3, HBD 1, PSA 46.53, QED 0.31
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)CC(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: BVCYGACSAUCJFZ-GADZBJFTSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 22300 nM (pChEMBL 4.650000095367432)
Descriptors: MW 546.84, ALogP 8.75, HBA 3, HBD 1, PSA 46.53, QED 0.3
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCCCCCCN)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: GNYNEWDYXAOSCF-QZUHWTNASA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 555.89, ALogP 8.21, HBA 4, HBD 2, PSA 72.55, QED 0.19
Compound (SMILES): CCCCNCCCCCCOC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: CXJVGSLYNHIVAU-FGGAGRPSSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 612, ALogP 9.64, HBA 4, HBD 2, PSA 58.56, QED 0.14
Compound (SMILES): Cc1ccc(NCCCCCCOC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)cc1
InChIKey: UKFSPWPNIBLFFK-GHRKHDNLSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 28100 nM (pChEMBL 4.550000190734863)
Descriptors: MW 646.01, ALogP 10.67, HBA 4, HBD 2, PSA 58.56, QED 0.16
Compound (SMILES): CO[C@H]1O[C@H](Cn2cc(COC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)CC[C@H](O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]3(C)CC4)nn2)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: JLYZCQXCTVFWQY-HHZIXSNFSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 713.96, ALogP 4.94, HBA 11, HBD 4, PSA 156.39, QED 0.24
Compound (SMILES): CC(=O)OCCCCCCOC(=O)[C@H](O)CC(=O)OCCCCCCOC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: MDWWRFPCRCUNHZ-OSVVKUCFSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 815.14, ALogP 9.21, HBA 10, HBD 2, PSA 145.66, QED 0.06
Compound (SMILES): CC(=O)OCc1cn(CCCCCCn2cc(COC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)CC[C@H](O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]3(C)CC4)nn2)nn1
InChIKey: KSZQZZKELKVJSH-RHTDSIKTSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 20700 nM (pChEMBL 4.679999828338623)
Descriptors: MW 761.06, ALogP 8.4, HBA 11, HBD 1, PSA 134.25, QED 0.13
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCl)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: QELWPTSXLQPMLY-IRILJHRSSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 623.32, ALogP 9.68, HBA 4, HBD 0, PSA 52.6, QED 0.19
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CN=[N+]=[N-])C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: PWQJYJXKLQJINV-IRILJHRSSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 629.89, ALogP 9.75, HBA 5, HBD 0, PSA 101.36, QED 0.1
Compound (SMILES): CCN(CC)CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)OCc5ccccc5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: JDENIRVKHXKLSO-ZVAGFZNZSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 20100 nM (pChEMBL 4.699999809265137)
Descriptors: MW 660, ALogP 9.79, HBA 5, HBD 0, PSA 55.84, QED 0.21
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccc([N+](=O)[O-])cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: MTQAYGZDRZSAEH-HXYXQYRMSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 695.94, ALogP 10.67, HBA 6, HBD 0, PSA 95.74, QED 0.13
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccc(N)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: LHJGYVBWMLATSY-HXYXQYRMSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 665.96, ALogP 10.34, HBA 5, HBD 1, PSA 78.62, QED 0.2
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)[n+]6ccccc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.[Cl-]
InChIKey: AKBOAGQWCDEGPV-QFAHTBGKSA-M
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 5390 nM (pChEMBL 5.269999980926514)
Descriptors: MW 652.94, ALogP 9.87, HBA 4, HBD 0, PSA 56.48, QED 0.19
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)Cn6cc(COC(=O)Cc7ccccc7)nn6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: RWZSKZHCKRAMNZ-JKDRLOOPSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 27700 nM (pChEMBL 4.559999942779541)
Descriptors: MW 804.08, ALogP 10.02, HBA 9, HBD 0, PSA 109.61, QED 0.11
Compound (SMILES): CCCCCCCCCCCC(=O)OCc1cn(CC(=O)O[C@H]2CC[C@]3(C)[C@H]4CC=C5[C@@H]6CC(C)(C)CC[C@]6(C(=O)OCc6ccccc6)CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)nn1
InChIKey: WCRPZHBOXZPDQB-VNBBYRLQSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 7760 nM (pChEMBL 5.110000133514404)
Descriptors: MW 868.26, ALogP 12.7, HBA 9, HBD 0, PSA 109.61, QED 0.06
Compound (SMILES): COC(=O)[C@H](Cc1ccc(OCc2cn(CC(=O)O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(C(=O)OCc7ccccc7)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)nn2)cc1)NC(=O)OC(C)(C)C
InChIKey: WBGAXJQPFWJOCN-YHGSABSNSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 963.27, ALogP 10.92, HBA 12, HBD 1, PSA 157.17, QED 0.1
Compound (SMILES): CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)OC[C@H](O)[C@H]5OC(=O)C(O)=C5O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: IWIICBAWBKQUKS-QWSVDJEBSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 656.86, ALogP 6.88, HBA 9, HBD 3, PSA 139.59, QED 0.16
Compound (SMILES): CC(=O)NCCNCCNC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: BJXYQHVPAPQXLY-PFEIYBFSSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 625.94, ALogP 6.56, HBA 5, HBD 3, PSA 96.53, QED 0.16
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)OCCBr)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: AHLQNVDOWHTRJP-UFNOZGALSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 10250 nM (pChEMBL 4.989999771118164)
Descriptors: MW 563.66, ALogP 7.94, HBA 3, HBD 1, PSA 46.53, QED 0.22
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)OCCNC3CCCCC3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: AXHACKMLEWODFQ-OKVJASKHSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 25600 nM (pChEMBL 4.590000152587891)
Descriptors: MW 581.93, ALogP 8.47, HBA 4, HBD 2, PSA 58.56, QED 0.19
Compound (SMILES): CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C(=O)OC[C@H](O)[C@H]5OC(=O)C(O)=C5O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: IWBUKSHBKFWVLE-JOTLYORFSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 656.86, ALogP 6.73, HBA 9, HBD 3, PSA 139.59, QED 0.17
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)Cn6cc(COC(=O)Cc7ccccc7)nn6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: DDWCQAGJTLRKKF-WSFOOKTCSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 30900 nM (pChEMBL 4.510000228881836)
Descriptors: MW 713.96, ALogP 8.36, HBA 8, HBD 1, PSA 120.61, QED 0.21
Compound (SMILES): COCc1cn(CCCCCCn2cc(CO[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(C(=O)O)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)nn2)nn1
InChIKey: QPKIUFGSRKCGCQ-GHRKHDNLSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 2590 nM (pChEMBL 5.590000152587891)
Descriptors: MW 733.06, ALogP 9.05, HBA 9, HBD 1, PSA 117.18, QED 0.16
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)CC(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: DDHYEJNMSYDDTH-LFJAUAMXSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 20600 nM (pChEMBL 4.690000057220459)
Descriptors: MW 456.71, ALogP 7.09, HBA 2, HBD 2, PSA 57.53, QED 0.41
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: VCQDNEMHUASJMM-BCCKFPKCSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 6590 nM (pChEMBL 5.179999828338623)
Descriptors: MW 562.84, ALogP 7.86, HBA 4, HBD 2, PSA 66.76, QED 0.29
Compound (SMILES): CC(=O)O[C@@H]1O[C@H](OC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: ZQWPPDIHOQQYEH-FXGHEZSOSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 788.97, ALogP 5.7, HBA 13, HBD 2, PSA 181.19, QED 0.19
Compound (SMILES): CCC(=O)O[C@@H]1C[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)[C@H]1OC(=O)CC
InChIKey: LTOPLVROGYBJTB-CHVYLGJISA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 584.84, ALogP 8.13, HBA 5, HBD 1, PSA 89.9, QED 0.26
Compound (SMILES): CCCC(=O)O[C@@H]1C[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)[C@H]1OC(=O)CCC
InChIKey: JLLOYYUTCOWKHA-ZVLAZMDXSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 25200 nM (pChEMBL 4.599999904632568)
Descriptors: MW 612.89, ALogP 8.91, HBA 5, HBD 1, PSA 89.9, QED 0.23
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: TUAXFVZNHOKOBU-KVIGGTCTSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 562.84, ALogP 7.72, HBA 4, HBD 2, PSA 66.76, QED 0.29
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H](OC(C)=O)[C@H](OC(C)=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: CCFQEGNNIICFGK-JFQMWAIYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 23900 nM (pChEMBL 4.619999885559082)
Descriptors: MW 717.99, ALogP 8.02, HBA 7, HBD 1, PSA 108, QED 0.17
Compound (SMILES): COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H](OC(C)=O)[C@H](OC(C)=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: TYTKMVRSFJJSES-ACGIUUOKSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 733.99, ALogP 7.72, HBA 8, HBD 2, PSA 128.23, QED 0.17
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)[C@H]([C@@H](O)C[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: LQAZPYFSLMQMBV-NJUFWKICSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 3070 nM (pChEMBL 5.510000228881836)
Descriptors: MW 474.73, ALogP 6.28, HBA 3, HBD 3, PSA 77.76, QED 0.42
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)[C@H]([C@@H](O)C[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: HCEFWAAMVPGMAE-AZJMVCBMSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 6540 nM (pChEMBL 5.179999828338623)
Descriptors: MW 564.85, ALogP 7.94, HBA 4, HBD 2, PSA 66.76, QED 0.37
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)[C@H]([C@H](O)C[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: HCEFWAAMVPGMAE-ZHIMQJOLSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 5350 nM (pChEMBL 5.269999980926514)
Descriptors: MW 564.85, ALogP 7.94, HBA 4, HBD 2, PSA 66.76, QED 0.37
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCC(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: PWSMDEUHKJXBGS-HLGZDHECSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 62600 nM (pChEMBL 4.199999809265137)
Descriptors: MW 514.75, ALogP 6.78, HBA 4, HBD 2, PSA 83.83, QED 0.32
Compound (SMILES): CCOC(=O)CCCOC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: SYNOAJJBNQHQJN-IGXJBCQUSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 76700 nM (pChEMBL 4.119999885559082)
Descriptors: MW 570.86, ALogP 8.04, HBA 5, HBD 1, PSA 72.83, QED 0.2
Compound (SMILES): CNCCOC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: CBOUOGWEDQDHDX-LVNUYWAMSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 53200 nM (pChEMBL 4.269999980926514)
Descriptors: MW 513.81, ALogP 6.91, HBA 4, HBD 2, PSA 58.56, QED 0.24
Compound (SMILES): COc1cc(-c2ccc(NC(=O)c3ccc(F)cc3)nn2)ccc1-n1cnc(C)c1
InChIKey: WHNCUGUWTNNWNG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 40 formation after 16 hrs by ELISA
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 403.42, ALogP 4.04, HBA 6, HBD 1, PSA 81.93, QED 0.54
Compound (SMILES): COc1cc(-c2ccc(NCc3ccc(F)cc3)nn2)ccc1-n1cnc(C)c1
InChIKey: IYBVVYDSPJBLTM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 40 formation after 16 hrs by ELISA
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 389.43, ALogP 4.4, HBA 6, HBD 1, PSA 64.86, QED 0.53
Compound (SMILES): COc1cc(-c2ccc(NC(C)(C)c3ccc(F)cc3)nn2)ccc1-n1cnc(C)c1
InChIKey: ODXPUONRDWLUNA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 40 formation after 16 hrs by ELISA
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 417.49, ALogP 5.13, HBA 6, HBD 1, PSA 64.86, QED 0.47
Compound (SMILES): COc1cc(-c2ccc(N[C@H](C)c3ccc(F)cc3)nn2)ccc1-n1cnc(C)c1
InChIKey: BXEVGYDNXQMVEH-MRXNPFEDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 40 formation after 16 hrs by ELISA
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 403.46, ALogP 4.96, HBA 6, HBD 1, PSA 64.86, QED 0.49
Compound (SMILES): COc1cc(-c2ccc(N[C@@H](C)c3ccc(F)cc3)nn2)ccc1-n1cnc(C)c1
InChIKey: BXEVGYDNXQMVEH-INIZCTEOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 40 formation after 16 hrs by ELISA
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 403.46, ALogP 4.96, HBA 6, HBD 1, PSA 64.86, QED 0.49
Compound (SMILES): COc1cc(-c2ccc(N[C@@H](C)c3ccccc3)nn2)ccc1-n1cnc(C)c1
InChIKey: DERVTYVPPIHVAE-KRWDZBQOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 40 formation after 16 hrs by ELISA
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 385.47, ALogP 4.82, HBA 6, HBD 1, PSA 64.86, QED 0.52
Compound (SMILES): COc1cc(-c2ccc(N[C@@H](C)c3cccc(F)c3)nn2)ccc1-n1cnc(C)c1
InChIKey: XFTYFMTVGVDSQJ-INIZCTEOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 40 formation after 16 hrs by ELISA
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 403.46, ALogP 4.96, HBA 6, HBD 1, PSA 64.86, QED 0.49
Compound (SMILES): COc1cc(-c2ccc(N[C@@H](C)c3ccccc3F)nn2)ccc1-n1cnc(C)c1
InChIKey: PAINQWCUWYGDLM-INIZCTEOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 40 formation after 16 hrs by ELISA
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 403.46, ALogP 4.96, HBA 6, HBD 1, PSA 64.86, QED 0.49
Compound (SMILES): COc1ccc([C@H](C)Nc2ccc(-c3ccc(-n4cnc(C)c4)c(OC)c3)nn2)cc1
InChIKey: BLKFRQPKQRIEIZ-KRWDZBQOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 40 formation after 16 hrs by ELISA
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 415.5, ALogP 4.83, HBA 7, HBD 1, PSA 74.09, QED 0.47
Compound (SMILES): COc1cc(-c2ccc(N[C@@H](C)c3ccc(C(F)(F)F)cc3)nn2)ccc1-n1cnc(C)c1
InChIKey: DYQVVZSVHYGEEV-INIZCTEOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 40 formation after 16 hrs by ELISA
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 453.47, ALogP 5.84, HBA 6, HBD 1, PSA 64.86, QED 0.4
Compound (SMILES): CC[C@H](Nc1ccc(-c2ccc(-n3cnc(C)c3)c(OC)c2)nn1)c1ccc(F)cc1
InChIKey: LLKYYJXLVHQNLT-FQEVSTJZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 40 formation after 16 hrs by ELISA
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 417.49, ALogP 5.35, HBA 6, HBD 1, PSA 64.86, QED 0.44