lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1cc(-c2cnn3c(N)c(Br)c([C@@H]4CCCNC4)nc23)cn1
InChIKey: GMIZZEXBPRLVIV-SECBINFHSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 376.26, ALogP 1.94, HBA 7, HBD 2, PSA 86.06, QED 0.71
Compound (SMILES): CCC[C@@]12CCN(C)C[C@@H]1Oc1ccc(O)cc12
InChIKey: WQMCVZIZCXEJMB-GJZGRUSLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human recombinant kappa opioid receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 1651 nM (pChEMBL 5.78000020980835)
Descriptors: MW 247.34, ALogP 2.53, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): CCCC[C@@]12CCN(C)C[C@@H]1Oc1ccc(O)cc12
InChIKey: BPAMAOVHWMTJIJ-HOTGVXAUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human recombinant kappa opioid receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 1913 nM (pChEMBL 5.71999979019165)
Descriptors: MW 261.36, ALogP 2.92, HBA 3, HBD 1, PSA 32.7, QED 0.91
Compound (SMILES): CCCCC[C@@]12CCN(C)C[C@@H]1Oc1ccc(O)cc12
InChIKey: JPLQSWFYNNAWRS-IRXDYDNUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human recombinant kappa opioid receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 971 nM (pChEMBL 6.010000228881836)
Descriptors: MW 275.39, ALogP 3.31, HBA 3, HBD 1, PSA 32.7, QED 0.86
Compound (SMILES): CN1CC[C@@]2(CCc3ccc(F)cc3)c3cc(O)ccc3O[C@H]2C1
InChIKey: PUKKIOKZFIYPLH-PMACEKPBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human recombinant kappa opioid receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 2879 nM (pChEMBL 5.539999961853027)
Descriptors: MW 327.4, ALogP 3.5, HBA 3, HBD 1, PSA 32.7, QED 0.94
Compound (SMILES): CN1CC[C@@]2(CCc3ccccc3F)c3cc(O)ccc3O[C@H]2C1
InChIKey: HTWSOMFMEXMKFG-PMACEKPBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human recombinant kappa opioid receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 2217 nM (pChEMBL 5.650000095367432)
Descriptors: MW 327.4, ALogP 3.5, HBA 3, HBD 1, PSA 32.7, QED 0.94
Compound (SMILES): Oc1ccc2c(c1)[C@]1(CCc3ccccc3)CCN(CCc3ccccc3)C[C@@H]1O2
InChIKey: VLHLEVKJVUXSNX-SVBPBHIXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Partial agonist activity at human recombinant delta opioid receptor expressed in mouse/rat NG108-15 cell membranes assessed as stimulation of [35S]GTPgammaS binding after 3 hrs by liquid scintillation counting analysis
Measurement: ED50 = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 399.53, ALogP 4.97, HBA 3, HBD 1, PSA 32.7, QED 0.64
Compound (SMILES): Oc1ccc2c(c1)[C@]1(CCc3ccccc3)CCN(CCCc3ccccc3)C[C@@H]1O2
InChIKey: CWMKMTKSZKCCKL-NSOVKSMOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human recombinant kappa opioid receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 413.56, ALogP 5.36, HBA 3, HBD 1, PSA 32.7, QED 0.57
Compound (SMILES): Oc1ccc2c(c1)[C@]1(CCc3ccccc3)CCN(CCc3ccc(F)cc3)C[C@@H]1O2
InChIKey: HQNQNLPPHFASRT-SVBPBHIXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Partial agonist activity at human recombinant delta opioid receptor expressed in mouse/rat NG108-15 cell membranes assessed as stimulation of [35S]GTPgammaS binding after 3 hrs by liquid scintillation counting analysis
Measurement: ED50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 417.52, ALogP 5.11, HBA 3, HBD 1, PSA 32.7, QED 0.6
Compound (SMILES): Oc1ccc2c(c1)[C@]1(CCc3ccccc3)CCN(CCc3ccccc3F)C[C@@H]1O2
InChIKey: MZECNVZIHKKHMP-SVBPBHIXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Partial agonist activity at human recombinant mu opioid receptor expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding after 3 hrs by liquid scintillation counting analysis
Measurement: ED50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 417.52, ALogP 5.11, HBA 3, HBD 1, PSA 32.7, QED 0.6
Compound (SMILES): Oc1ccc2c(c1)[C@]1(CCc3ccccc3)CCN(CCc3ccc(C(F)(F)F)cc3)C[C@@H]1O2
InChIKey: MGCRXQZEMWZLPL-SVBPBHIXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Partial agonist activity at human recombinant delta opioid receptor expressed in mouse/rat NG108-15 cell membranes assessed as stimulation of [35S]GTPgammaS binding after 3 hrs by liquid scintillation counting analysis
Measurement: ED50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 467.53, ALogP 5.99, HBA 3, HBD 1, PSA 32.7, QED 0.48
Compound (SMILES): Oc1ccc2c(c1)[C@]1(CCc3ccccc3)CCN(CC3CC3)C[C@@H]1O2
InChIKey: UOEDUDFJERAGOF-GOTSBHOMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Partial agonist activity at human recombinant kappa opioid receptor expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding after 3 hrs by liquid scintillation counting analysis
Measurement: ED50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 349.47, ALogP 4.14, HBA 3, HBD 1, PSA 32.7, QED 0.88
Compound (SMILES): C=CCN1CC[C@@]2(CCc3ccccc3)c3cc(O)ccc3O[C@H]2C1
InChIKey: UUJPNUHOKLCQHR-VXKWHMMOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human recombinant kappa opioid receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 335.45, ALogP 3.92, HBA 3, HBD 1, PSA 32.7, QED 0.84
Compound (SMILES): Oc1ccc2c(c1)[C@]1(CCc3ccccc3)CCN(CCc3ccccc3C(F)(F)F)C[C@@H]1O2
InChIKey: CUVNYOJIQGJKFG-SVBPBHIXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human recombinant kappa opioid receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 1922 nM (pChEMBL 5.71999979019165)
Descriptors: MW 467.53, ALogP 5.99, HBA 3, HBD 1, PSA 32.7, QED 0.48
Compound (SMILES): Oc1ccc2c(c1)[C@]1(CCc3ccccc3)CCN(CCc3cccc(C(F)(F)F)c3)C[C@@H]1O2
InChIKey: BOQWEYOMFQQLCU-SVBPBHIXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human recombinant kappa opioid receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 541 nM (pChEMBL 6.269999980926514)
Descriptors: MW 467.53, ALogP 5.99, HBA 3, HBD 1, PSA 32.7, QED 0.48
Compound (SMILES): CCc1c2c(nc3ccc(OCc4cn(CCCC(=O)NO)nn4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
InChIKey: LFZRXHVDLOKSCL-LJAQVGFWSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 in human HeLa cells using Fluor-de-Lys as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 1726 nM (pChEMBL 5.760000228881836)
Descriptors: MW 574.59, ALogP 2.1, HBA 12, HBD 3, PSA 170.69, QED 0.13
Compound (SMILES): CCc1c2c(nc3ccc(OCc4cn(CCCCCC(=O)NO)nn4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
InChIKey: DOASHSIQTDJOIL-HKBQPEDESA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human HeLa cells using Fluor-de-Lys as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 602.65, ALogP 2.88, HBA 12, HBD 3, PSA 170.69, QED 0.09
Compound (SMILES): CCc1c2c(nc3ccc(OCc4cn(CCCCCCC(=O)NO)nn4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
InChIKey: SZVAVGPGKWOHGK-YTTGMZPUSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human HeLa cells using Fluor-de-Lys as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 616.68, ALogP 3.27, HBA 12, HBD 3, PSA 170.69, QED 0.08
Compound (SMILES): CCc1c2c(nc3ccc(OCc4cn(CCCCCCCC(=O)NO)nn4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
InChIKey: FGSUPLOLVHHRHH-XIFFEERXSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 in human HeLa cells using Fluor-de-Lys as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 2599 nM (pChEMBL 5.579999923706055)
Descriptors: MW 630.7, ALogP 3.66, HBA 12, HBD 3, PSA 170.69, QED 0.08
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OCc4cn(CCCCC(=O)NO)nn4)ccc3nc2-1
InChIKey: CBEWPDGJGLHJCA-NDEPHWFRSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human HeLa cells using Fluor-de-Lys as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 560.57, ALogP 1.93, HBA 12, HBD 3, PSA 170.69, QED 0.1
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OCc4cn(CCCCCCC(=O)NO)nn4)ccc3nc2-1
InChIKey: HNRWFFAFRXKVJM-PMERELPUSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 in human HeLa cells using Fluor-de-Lys as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 1046 nM (pChEMBL 5.980000019073486)
Descriptors: MW 588.62, ALogP 2.71, HBA 12, HBD 3, PSA 170.69, QED 0.09
Compound (SMILES): Cc1ccc2nc(Cn3c(Cc4ccccc4)nc4ccccc43)cc(=O)n2c1
InChIKey: QKZKKTGQSHKZQJ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human PKM2 assessed as production of ATP after 10 mins by lactate dehydrogenase-coupled enzyme assay
Measurement: AC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 380.45, ALogP 3.99, HBA 5, HBD 0, PSA 52.19, QED 0.47
Compound (SMILES): Cc1ccc2nc(Cn3cnc4ccccc43)cc(=O)n2c1
InChIKey: ZISNXXHPWPDGCE-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human PKM2 assessed as production of ATP after 10 mins by lactate dehydrogenase-coupled enzyme assay
Measurement: AC50 = 755 nM (pChEMBL 6.119999885559082)
Descriptors: MW 290.33, ALogP 2.4, HBA 5, HBD 0, PSA 52.19, QED 0.57
Compound (SMILES): O=c1cc(Cn2cnc3ccccc32)nc2ccccn12
InChIKey: BCWFSHAZZLFCIE-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human PKM2 assessed as production of ATP after 10 mins by lactate dehydrogenase-coupled enzyme assay
Measurement: AC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 276.3, ALogP 2.09, HBA 5, HBD 0, PSA 52.19, QED 0.56
Compound (SMILES): Cc1cccc2nc(Cn3cnc4ccccc43)cc(=O)n12
InChIKey: ICTBPKWPCGSFPZ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of PKM2 in human Huh7 cells assessed as production of pyruvate and ATP by fluorescence assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 290.33, ALogP 2.4, HBA 5, HBD 0, PSA 52.19, QED 0.57
Compound (SMILES): Cc1ccn2c(=O)cc(Cn3cnc4ccccc43)nc2c1
InChIKey: GNZBINXIURZCKM-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human PKM2 assessed as production of ATP after 10 mins by lactate dehydrogenase-coupled enzyme assay
Measurement: AC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 290.33, ALogP 2.4, HBA 5, HBD 0, PSA 52.19, QED 0.57
Compound (SMILES): O=c1cc(Cn2cnc3ccccc32)nc2ccc(Cl)cn12
InChIKey: FVJSZZROEKSAMF-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human PKM2 assessed as production of ATP after 10 mins by lactate dehydrogenase-coupled enzyme assay
Measurement: AC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 310.74, ALogP 2.75, HBA 5, HBD 0, PSA 52.19, QED 0.57
Compound (SMILES): CCc1ccc(C)n2c(=O)cc(Cn3cnc4ccccc43)nc12
InChIKey: AZXBVSVMZJKWGS-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human PKM2 assessed as production of ATP after 10 mins by lactate dehydrogenase-coupled enzyme assay
Measurement: AC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 318.38, ALogP 2.96, HBA 5, HBD 0, PSA 52.19, QED 0.58
Compound (SMILES): COc1ccc2nc(Cn3cnc4ccccc43)cc(=O)n2c1
InChIKey: YWXNLMZUYKXKTH-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human PKM2 assessed as production of ATP after 10 mins by lactate dehydrogenase-coupled enzyme assay
Measurement: AC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 306.33, ALogP 2.1, HBA 6, HBD 0, PSA 61.42, QED 0.58
Compound (SMILES): Cc1cccn2c(=O)cc(Cn3cnc4ccccc43)nc12
InChIKey: PQRZCTYXLKVKNU-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human PKM2 assessed as production of ATP after 10 mins by lactate dehydrogenase-coupled enzyme assay
Measurement: AC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 290.33, ALogP 2.4, HBA 5, HBD 0, PSA 52.19, QED 0.57
Compound (SMILES): Cc1sc2nc(Cn3cnc4ccccc43)cc(=O)n2c1C
InChIKey: DIFMWLRNQWEWOL-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human PKM2 assessed as production of ATP after 10 mins by lactate dehydrogenase-coupled enzyme assay
Measurement: AC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 310.38, ALogP 2.77, HBA 6, HBD 0, PSA 52.19, QED 0.57
Compound (SMILES): O=c1cc(Cn2cnc3ccccc32)nc2scc(-c3ccccc3)n12
InChIKey: IBUCPLUCFPXMJM-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human PKM2 assessed as production of ATP after 10 mins by lactate dehydrogenase-coupled enzyme assay
Measurement: AC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 358.43, ALogP 3.82, HBA 6, HBD 0, PSA 52.19, QED 0.49
Compound (SMILES): Cc1csc2nc(Cn3cnc4ccccc43)cc(=O)n12
InChIKey: WPZUSFYGLUBVTE-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human PKM2 assessed as production of ATP after 10 mins by lactate dehydrogenase-coupled enzyme assay
Measurement: AC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 296.36, ALogP 2.46, HBA 6, HBD 0, PSA 52.19, QED 0.57
Compound (SMILES): Cc1cn2c(=O)cc(Cn3cnc4ccccc43)nc2s1
InChIKey: GDLWDPSLBFMWNA-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human PKM2 assessed as production of ATP after 10 mins by lactate dehydrogenase-coupled enzyme assay
Measurement: AC50 = 466 nM (pChEMBL 6.329999923706055)
Descriptors: MW 296.36, ALogP 2.46, HBA 6, HBD 0, PSA 52.19, QED 0.57
Compound (SMILES): O=c1cc(Cn2cnc3ccccc32)nc2sccn12
InChIKey: HIGNONLNJUSDBK-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human PKM2 assessed as production of ATP after 10 mins by lactate dehydrogenase-coupled enzyme assay
Measurement: AC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 282.33, ALogP 2.15, HBA 6, HBD 0, PSA 52.19, QED 0.57
Compound (SMILES): CCc1nn2c(=O)cc(Cn3cnc4ccccc43)nc2s1
InChIKey: GBBXTLAOJAREAG-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human PKM2 assessed as production of ATP after 10 mins by lactate dehydrogenase-coupled enzyme assay
Measurement: AC50 = 4760 nM (pChEMBL 5.320000171661377)
Descriptors: MW 311.37, ALogP 2.11, HBA 7, HBD 0, PSA 65.08, QED 0.58
Compound (SMILES): COc1cccc(NS(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)c1
InChIKey: AEIVNSJTXSKRFO-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of PKM2 in human Huh7 cells assessed as production of pyruvate and ATP by fluorescence assay
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 368.8, ALogP 2.48, HBA 5, HBD 2, PSA 93.73, QED 0.86
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)C[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: VUBCDVLKKVVOTB-VDFKFUOKSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Inhibition of LPS-induced tissue factor procoagulant activity in human THP1 cells preincubated for 1 hr followed by LPS addition measured after 5 hrs using factor 10a chromogenic substrate in presence of prothrombin complex
Measurement: IC50 = 10.61 nM (pChEMBL 7.96999979019165)
Descriptors: MW 634.85, ALogP 3.46, HBA 9, HBD 6, PSA 156.91, QED 0.2
Compound (SMILES): Cc1nc(-c2cn3c(n2)-c2ccc(-c4cnn(C5CN(CCO)C5)c4)cc2OCC3)n(C(C)C)n1
InChIKey: XUJGAWJCUSXSNC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human MCF7-neo/Her2 cells assessed as reduction of AKT phosphorylation at S473
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 474.57, ALogP 2.8, HBA 10, HBD 1, PSA 99.05, QED 0.46
Compound (SMILES): Cc1nc(-c2cn3c(n2)-c2ccc(-c4cnn(C5CN(C(=O)[C@H](C)O)C5)c4)cc2OCC3)n(C(C)C)n1
InChIKey: SGTJRXWMOGYPAU-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human MCF7-neo/Her2 cells assessed as reduction of AKT phosphorylation at S473
Measurement: IC50 = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 502.58, ALogP 2.72, HBA 10, HBD 1, PSA 116.12, QED 0.45
Compound (SMILES): Cc1nc(-c2cn3c(n2)-c2ccc(-c4cnn(CCN5CCOCC5)c4)cc2OCC3)n(C(C)C)n1
InChIKey: IUNJEPPTIHCMCO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human MCF7-neo/Her2 cells assessed as reduction of AKT phosphorylation at S473
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 488.6, ALogP 3.29, HBA 10, HBD 0, PSA 88.05, QED 0.41
Compound (SMILES): O=C(O)CCC(=O)Nc1ccncc1
InChIKey: TXUITVBFNLOICH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiolcholine iodide as substrate incubated for 20 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 56450 nM (pChEMBL 4.25)
Descriptors: MW 194.19, ALogP 0.88, HBA 3, HBD 2, PSA 79.29, QED 0.75
Compound (SMILES): O=C1CCC(=O)N1c1ccncc1
InChIKey: OSGSEDRHRLQYJI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiolcholine iodide as substrate incubated for 20 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 3820 nM (pChEMBL 5.420000076293945)
Descriptors: MW 176.17, ALogP 0.73, HBA 3, HBD 0, PSA 50.27, QED 0.59
Compound (SMILES): O=C(O)/C=C\C(=O)Nc1ccncc1
InChIKey: MFQUQFKJYZRIFA-UPHRSURJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine iodide as substrate incubated for 20 mins prior to substrate addition by Ellman method
Measurement: IC50 = 48670 nM (pChEMBL 4.309999942779541)
Descriptors: MW 192.17, ALogP 0.66, HBA 3, HBD 2, PSA 79.29, QED 0.69
Compound (SMILES): O=C1C=CC(=O)N1c1ccncc1
InChIKey: BTSOSPLPKKKCCJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Competitive inhibition of human serum BChE using butyrylthiolcholine iodide as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 15640 nM (pChEMBL 4.809999942779541)
Descriptors: MW 174.16, ALogP 0.51, HBA 3, HBD 0, PSA 50.27, QED 0.58
Compound (SMILES): Nc1ncnc2c1c(C(=O)c1cccc(NS(=O)(=O)c3c(F)cccc3F)c1)cn2C1CCCC1
InChIKey: MDTJFOFYNXHTKV-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of GST-fused TIE2 (unknown origin) using poly[Glu:Tyr] as substrate assessed as phosphotyrosine level by ELISA
Measurement: IC50 = 423 nM (pChEMBL 6.369999885559082)
Descriptors: MW 497.53, ALogP 4.44, HBA 7, HBD 2, PSA 119.97, QED 0.38
Compound (SMILES): Nc1ncnc2c1c(C(=O)c1cccc(NC(=O)Nc3c(F)cccc3F)c1)cn2C1CCCC1
InChIKey: FAFWJMNGAWQHOH-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFR (unknown origin)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 476.49, ALogP 5.28, HBA 6, HBD 3, PSA 114.93, QED 0.34
Compound (SMILES): Nc1ncnc2c1c(C(=O)c1ccc(NS(=O)(=O)c3c(F)cccc3F)cc1)cn2C1CCCC1
InChIKey: CJAOTOWETHYRND-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of GST-fused TIE2 (unknown origin) using poly[Glu:Tyr] as substrate assessed as phosphotyrosine level by ELISA
Measurement: IC50 = 745 nM (pChEMBL 6.130000114440918)
Descriptors: MW 497.53, ALogP 4.44, HBA 7, HBD 2, PSA 119.97, QED 0.38
Compound (SMILES): Nc1ncnc2c1c(C(=O)c1ccc(NC(=O)Nc3c(F)cccc3F)cc1)cn2C1CCCC1
InChIKey: AQAMLFJHLGJOCZ-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of GST-fused TIE2 (unknown origin) using poly[Glu:Tyr] as substrate assessed as phosphotyrosine level by ELISA
Measurement: IC50 = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 476.49, ALogP 5.28, HBA 6, HBD 3, PSA 114.93, QED 0.34
Compound (SMILES): Nc1ncnc2c1c(Cc1cccc(NS(=O)(=O)c3c(F)cccc3F)c1)cn2C1CCCC1
InChIKey: KHXWUFRFWLVSHJ-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of GST-fused TIE2 (unknown origin) using poly[Glu:Tyr] as substrate assessed as phosphotyrosine level by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 483.54, ALogP 4.8, HBA 6, HBD 2, PSA 102.9, QED 0.41
Compound (SMILES): Nc1ncnc2c1c(C(=O)c1cccc(NC(=O)Nc3ccc(Cl)cc3)c1)cn2C1CCCC1
InChIKey: JZSLVCXMHPNGNA-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of GST-fused TIE2 (unknown origin) using poly[Glu:Tyr] as substrate assessed as phosphotyrosine level by ELISA
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 474.95, ALogP 5.66, HBA 6, HBD 3, PSA 114.93, QED 0.32
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2cccc(C(=O)c3cn(C4CCCC4)c4ncnc(N)c34)c2)c1
InChIKey: FOOPCYOJMREECW-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of GST-fused TIE2 (unknown origin) using poly[Glu:Tyr] as substrate assessed as phosphotyrosine level by ELISA
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 472.52, ALogP 5.45, HBA 6, HBD 3, PSA 114.93, QED 0.33
Compound (SMILES): COc1ccc(C)cc1NC(=O)Nc1cccc(C(=O)c2cn(C3CCCC3)c3ncnc(N)c23)c1
InChIKey: GYFAPMADUQCILZ-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of GST-fused TIE2 (unknown origin) using poly[Glu:Tyr] as substrate assessed as phosphotyrosine level by ELISA
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 484.56, ALogP 5.32, HBA 7, HBD 3, PSA 124.16, QED 0.32
Compound (SMILES): CC(C)n1cc(C(=O)c2cccc(NC(=O)Nc3ccc(Cl)cc3)c2)c2c(N)ncnc21
InChIKey: BAABCALYOOIAEM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.91, ALogP 5.12, HBA 6, HBD 3, PSA 114.93, QED 0.37
Compound (SMILES): COc1cc(-c2cn([C@H]3CC[C@H](N4CCN(C)CC4)CC3)c3ncnc(N)c23)ccc1NS(=O)(=O)c1ccccc1
InChIKey: PBHLCYDKXKGQAQ-YHBQERECSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC (unknown origin)
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 575.74, ALogP 4.22, HBA 9, HBD 2, PSA 118.61, QED 0.34
Compound (SMILES): Nc1ncnc2c1c(-c1nc3ccc(NS(=O)(=O)c4c(F)cccc4F)cc3[nH]1)cn2C1CCCC1
InChIKey: DJCDHWXQLRMRTB-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of GST-fused TIE2 (unknown origin) using poly[Glu:Tyr] as substrate assessed as phosphotyrosine level by ELISA
Measurement: IC50 = 568 nM (pChEMBL 6.25)
Descriptors: MW 509.54, ALogP 4.75, HBA 7, HBD 3, PSA 131.58, QED 0.31
Compound (SMILES): Nc1ncnc2c1c(-c1nc3ccc(NC(=O)Nc4c(F)cccc4F)cc3[nH]1)cn2C1CCCC1
InChIKey: YSROCLXNQLJIKL-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of GST-fused TIE2 (unknown origin) using poly[Glu:Tyr] as substrate assessed as phosphotyrosine level by ELISA
Measurement: IC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 488.5, ALogP 5.59, HBA 6, HBD 4, PSA 126.54, QED 0.26
Compound (SMILES): CCC(CC)c1nn(CC)c2c1N=C(c1ccc(C(=O)O)cc1)CNC2=O
InChIKey: NMWZIECWRMDJED-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2 (unknown origin)
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 368.44, ALogP 3.37, HBA 5, HBD 2, PSA 96.58, QED 0.82
Compound (SMILES): CC(C)(C)c1nn(CCO)c2c1N=C(c1ccc(F)cc1)CNC2=O
InChIKey: WKINNFHNVQMBKZ-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2 (unknown origin)
Measurement: IC50 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 344.39, ALogP 2.18, HBA 5, HBD 2, PSA 79.51, QED 0.9
Compound (SMILES): CCC(CC)c1nn(CCO)c2c1N=C(c1ccc(-n3ccnc3C)cc1)CNC2=O
InChIKey: WEQGMRQXQLCLPO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B (unknown origin)
Measurement: IC50 = 583 nM (pChEMBL 6.230000019073486)
Descriptors: MW 420.52, ALogP 3.14, HBA 7, HBD 2, PSA 97.33, QED 0.61
Compound (SMILES): Oc1ccccc1/C=C/c1ccccc1
InChIKey: AYPZAZPOYROADP-ZHACJKMWSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of allyl isothiocyanate-induced increase of intracellular calcium level
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 196.25, ALogP 3.56, HBA 1, HBD 1, PSA 20.23, QED 0.73
Compound (SMILES): Oc1cccc(/C=C/c2ccccc2)c1
InChIKey: XBHJTSIYYWRJFQ-MDZDMXLPSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of allyl isothiocyanate-induced increase of intracellular calcium level
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 196.25, ALogP 3.56, HBA 1, HBD 1, PSA 20.23, QED 0.73
Compound (SMILES): COc1ccccc1/C=C/c1ccccc1
InChIKey: FLQOKJWUYDGZIT-VAWYXSNFSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of allyl isothiocyanate-induced increase of intracellular calcium level
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 210.28, ALogP 3.87, HBA 1, HBD 0, PSA 9.23, QED 0.7
Compound (SMILES): COc1ccc(/C=C/c2ccccc2)cc1
InChIKey: XWYXLYCDZKRCAD-BQYQJAHWSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of allyl isothiocyanate-induced increase of intracellular calcium level
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 210.28, ALogP 3.87, HBA 1, HBD 0, PSA 9.23, QED 0.7
Compound (SMILES): COc1cc(CCNS(N)(=O)=O)cc(OC)c1OC
InChIKey: XURRVLONLNFQSB-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase-9 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 290.34, ALogP 0.05, HBA 5, HBD 2, PSA 99.88, QED 0.74
Compound (SMILES): COc1cccc(CCNS(N)(=O)=O)c1OC
InChIKey: IIQNQZNOESPILM-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase-9 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 260.31, ALogP 0.04, HBA 4, HBD 2, PSA 90.65, QED 0.76
Compound (SMILES): COc1ccc(CCNS(N)(=O)=O)cc1OC
InChIKey: IJTGKNWTGSAYSS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase-9 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 260.31, ALogP 0.04, HBA 4, HBD 2, PSA 90.65, QED 0.76
Compound (SMILES): COc1ccc(CCNS(N)(=O)=O)cc1
InChIKey: QOIDUIPJOJGEDF-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase-9 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 230.29, ALogP 0.03, HBA 3, HBD 2, PSA 81.42, QED 0.75
Compound (SMILES): COc1ccccc1CCNS(N)(=O)=O
InChIKey: WUOMZEJCDGOXQQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase-9 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 230.29, ALogP 0.03, HBA 3, HBD 2, PSA 81.42, QED 0.75
Compound (SMILES): CCCCn1c(C)c(C)cc(NS(=O)(=O)c2ccccc2)c1=O
InChIKey: XYVWKLJMYBUTNJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55,940 from human CB2 receptor expressed in CHO cell membranes
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 334.44, ALogP 3.07, HBA 4, HBD 1, PSA 68.17, QED 0.88
Compound (SMILES): CCCCn1c(C)c(C)cc(NC(=O)Nc2ccccc2)c1=O
InChIKey: MWDDWMBCCKCMRL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55,940 from human CB2 receptor expressed in CHO cell membranes
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 313.4, ALogP 3.91, HBA 3, HBD 2, PSA 63.13, QED 0.88
Compound (SMILES): CCCCn1c(C)c(C)cc(C(=O)NCc2ccccc2)c1=O
InChIKey: KKHOPLIFMNQYLV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55,940 from human CB1 receptor expressed in CHO cell membranes
Measurement: Ki = 606 nM (pChEMBL 6.21999979019165)
Descriptors: MW 312.41, ALogP 3.2, HBA 3, HBD 1, PSA 51.1, QED 0.89
Compound (SMILES): CCCCn1c(CC)c(C)cc(C(=O)NCc2ccccc2)c1=O
InChIKey: ZKAMYFKSRGZWDY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55,940 from human CB1 receptor expressed in CHO cell membranes
Measurement: Ki = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 326.44, ALogP 3.45, HBA 3, HBD 1, PSA 51.1, QED 0.85
Compound (SMILES): CCCCn1c2c(cc(C(=O)NCc3ccccc3)c1=O)CCC2
InChIKey: RETSFECQNLSYQB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55,940 from human CB1 receptor expressed in CHO cell membranes
Measurement: Ki = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 324.42, ALogP 3.07, HBA 3, HBD 1, PSA 51.1, QED 0.89
Compound (SMILES): CCCCn1c2c(cc(C(=O)NCc3ccccc3)c1=O)CCCC2
InChIKey: GJQLRIWIWJAJOG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 338.45, ALogP 3.46, HBA 3, HBD 1, PSA 51.1, QED 0.88
Compound (SMILES): CCCCn1c2c(cc(C(=O)NCc3ccccc3)c1=O)COCC2
InChIKey: IDTMPORIPRTCKP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55,940 from human CB2 receptor expressed in CHO cell membranes
Measurement: Ki = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 340.42, ALogP 2.65, HBA 4, HBD 1, PSA 60.33, QED 0.88
Compound (SMILES): CCCCn1c2c(cc(C(=O)NCc3ccccc3)c1=O)CCCCCC2
InChIKey: SNDFSBWQROTRLI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 366.51, ALogP 4.24, HBA 3, HBD 1, PSA 51.1, QED 0.83
Compound (SMILES): CC(C)n1ncnc1-c1cn2c(n1)-c1ccc(-c3cnn(CC(C)(C)O)c3)cc1OCC2
InChIKey: QKZHALLNBLDACB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human MCF7-neo/Her2 cells assessed as reduction of AKT phosphorylation at S473
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 433.52, ALogP 3.42, HBA 9, HBD 1, PSA 95.81, QED 0.52
Compound (SMILES): Cc1nc(-c2cn3c(n2)-c2ccc(-c4cnn(C(C)(C)C(N)=O)c4)cc2OCC3)n(C(C)C)n1
InChIKey: BEUQXVWXFDOSAQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 460.54, ALogP 3.17, HBA 9, HBD 1, PSA 118.67, QED 0.49
Compound (SMILES): CC(C)n1ncnc1-c1cn2c(n1)-c1ccc(-c3cn[nH]c3)cc1OCC2
InChIKey: GNCJJRXCELYPRJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) assessed as 3,4,5-inositoltriphosphate formation after 30 mins by fluorescence polarization assay
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 361.41, ALogP 3.17, HBA 7, HBD 1, PSA 86.44, QED 0.61
Compound (SMILES): Cc1nc(-c2cn3c(n2)-c2ccc(-c4cnn(C)c4)cc2OCC3)n(C(C)C)n1
InChIKey: MPFNMPYHBKESAO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human MCF7-neo/Her2 cells assessed as reduction of AKT phosphorylation at S473
Measurement: IC50 = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 389.46, ALogP 3.49, HBA 8, HBD 0, PSA 75.58, QED 0.54
Compound (SMILES): Cc1nc(-c2cn3c(n2)-c2ccc(-c4cnn(CCO)c4)cc2OCC3)n(C(C)C)n1
InChIKey: FSGDNSSAEHNEAS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human MCF7-neo/Her2 cells assessed as reduction of AKT phosphorylation at S473
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 419.49, ALogP 2.95, HBA 9, HBD 1, PSA 95.81, QED 0.53
Compound (SMILES): Cc1n[nH]c(-c2cn3c(n2)-c2ccc(-c4cnn(CCO)c4)cc2OCC3)n1
InChIKey: DDRRVMBAHALKPP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) assessed as 3,4,5-inositoltriphosphate formation after 30 mins by fluorescence polarization assay
Measurement: Ki = 21.1 nM (pChEMBL 7.679999828338623)
Descriptors: MW 377.41, ALogP 1.89, HBA 8, HBD 2, PSA 106.67, QED 0.56
Compound (SMILES): Cc1nc(-c2cn3c(n2)-c2ccc(-c4cnn(CCO)c4)cc2OCC3)n(C)n1
InChIKey: OSJIJSHVTFOMRV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) assessed as 3,4,5-inositoltriphosphate formation after 30 mins by fluorescence polarization assay
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 391.44, ALogP 1.9, HBA 9, HBD 1, PSA 95.81, QED 0.57
Compound (SMILES): CC(C)n1ncnc1-c1cn2c(n1)-c1ccc(-c3cnn(CCO)c3)cc1OCC2
InChIKey: OXQIENYMRYNJKX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human MCF7-neo/Her2 cells assessed as reduction of AKT phosphorylation at S473
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 405.46, ALogP 2.64, HBA 9, HBD 1, PSA 95.81, QED 0.55
Compound (SMILES): OCCn1cc(-c2ccc3c(c2)OCCn2cc(-c4ncnn4CC(F)(F)F)nc2-3)cn1
InChIKey: SRVFZFLOOADICX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human MCF7-neo/Her2 cells assessed as reduction of AKT phosphorylation at S473
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 445.41, ALogP 2.62, HBA 9, HBD 1, PSA 95.81, QED 0.51
Compound (SMILES): Nc1nc(N)c2cc(CSC(=S)N3CCN(c4ccc(F)cc4)CC3)ccc2n1
InChIKey: GYILKFSDHTYDCE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human dihydrofolate reductase by spectrophotometric analysis
Measurement: IC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 428.56, ALogP 3.27, HBA 7, HBD 2, PSA 84.3, QED 0.62
Compound (SMILES): Nc1nc(N)c2cc(CSC(=S)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)ccc2n1
InChIKey: JRBJTRVZYZBPQY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human dihydrofolate reductase by spectrophotometric analysis
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 455.57, ALogP 3.04, HBA 9, HBD 2, PSA 127.44, QED 0.34
Compound (SMILES): COc1ccc(N2CCN(C(=S)SCc3ccc4nc(N)nc(N)c4c3)CC2)cc1
InChIKey: WIDNRROXENKJGF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human dihydrofolate reductase by spectrophotometric analysis
Measurement: IC50 = 5960 nM (pChEMBL 5.21999979019165)
Descriptors: MW 440.6, ALogP 3.14, HBA 8, HBD 2, PSA 93.53, QED 0.59
Compound (SMILES): CC(=O)Nc1cc(Cl)c(C(=O)Nc2ccnc(NC(=O)C3CC3)c2)c(Cl)c1
InChIKey: VDUIAKPYYVJAST-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) assessed as inhibition of STAT4 phosphorylation by cell-based assay
Measurement: EC50 = 393 nM (pChEMBL 6.409999847412109)
Descriptors: MW 407.26, ALogP 3.95, HBA 4, HBD 3, PSA 100.19, QED 0.7
Compound (SMILES): CS(=O)(=O)Nc1cc(Cl)c(C(=O)Nc2ccnc(NC(=O)C3CC3)c2)c(Cl)c1
InChIKey: OJIQMVWKCDIBCD-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin)
Measurement: Ki = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 443.31, ALogP 3.36, HBA 5, HBD 3, PSA 117.26, QED 0.63
Compound (SMILES): O=C(Nc1ccnc(NC(=O)C2CC2)c1)c1c(Cl)cc(O)cc1Cl
InChIKey: YINNTXCHGCQOSC-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) assessed as inhibition of STAT4 phosphorylation by cell-based assay
Measurement: EC50 = 436 nM (pChEMBL 6.360000133514404)
Descriptors: MW 366.2, ALogP 3.69, HBA 4, HBD 3, PSA 91.32, QED 0.77
Compound (SMILES): COc1cc(Cl)c(C(=O)Nc2ccnc(NC(=O)C3CC3)c2)c(Cl)c1
InChIKey: GOYMYCNFOXQYEE-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin)
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 380.23, ALogP 4, HBA 4, HBD 2, PSA 80.32, QED 0.82
Compound (SMILES): O=C(Nc1ccnc(NC(=O)C2CC2)c1)c1c(Cl)cc(CO)cc1Cl
InChIKey: GEJYAFDTICZTAG-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin)
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 380.23, ALogP 3.48, HBA 4, HBD 3, PSA 91.32, QED 0.74
Compound (SMILES): CC(O)c1cc(Cl)c(C(=O)Nc2ccnc(NC(=O)C3CC3)c2)c(Cl)c1
InChIKey: YQGXDIMXGPVNAI-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin)
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 394.26, ALogP 4.04, HBA 4, HBD 3, PSA 91.32, QED 0.71
Compound (SMILES): CC(C)(O)c1cc(Cl)c(C(=O)Nc2ccnc(NC(=O)C3CC3)c2)c(Cl)c1
InChIKey: MYHUIHDQVJQUCD-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin)
Measurement: Ki = 21.8 nM (pChEMBL 7.659999847412109)
Descriptors: MW 408.29, ALogP 4.22, HBA 4, HBD 3, PSA 91.32, QED 0.69
Compound (SMILES): O=C(Nc1ccnc(NC(=O)C2CC2)c1)c1c(Cl)cc(C#CCO)cc1Cl
InChIKey: PWMVEMDDODZYGJ-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin)
Measurement: Ki = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 404.25, ALogP 3.33, HBA 4, HBD 3, PSA 91.32, QED 0.68
Compound (SMILES): NCc1cc(Cl)c(C(=O)Nc2ccnc(NC(=O)C3CC3)c2)c(Cl)c1
InChIKey: PKNVADZYRVWQCE-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) assessed as inhibition of STAT4 phosphorylation by cell-based assay
Measurement: EC50 = 452 nM (pChEMBL 6.340000152587891)
Descriptors: MW 379.25, ALogP 3.45, HBA 4, HBD 3, PSA 97.11, QED 0.74
Compound (SMILES): CNCc1cc(Cl)c(C(=O)Nc2ccnc(NC(=O)C3CC3)c2)c(Cl)c1
InChIKey: MCWMAUMNMGUXMS-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) assessed as inhibition of STAT4 phosphorylation by cell-based assay
Measurement: EC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 393.27, ALogP 3.71, HBA 4, HBD 3, PSA 83.12, QED 0.7
Compound (SMILES): CN(C)Cc1cc(Cl)c(C(=O)Nc2ccnc(NC(=O)C3CC3)c2)c(Cl)c1
InChIKey: JCHYGQXSSPJWTH-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin)
Measurement: Ki = 60.8 nM (pChEMBL 7.21999979019165)
Descriptors: MW 407.3, ALogP 4.05, HBA 4, HBD 2, PSA 74.33, QED 0.76
Compound (SMILES): O=C(Nc1ccnc(NC(=O)C2CC2)c1)c1c(Cl)cc(CN2CCOCC2)cc1Cl
InChIKey: QSFMPQLQSJISRV-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin)
Measurement: Ki = 35.1 nM (pChEMBL 7.460000038146973)
Descriptors: MW 449.34, ALogP 3.82, HBA 5, HBD 2, PSA 83.56, QED 0.7
Compound (SMILES): CC(=O)c1cc(Cl)c(C(=O)Nc2ccnc(NC(=O)C3CC3)c2)c(Cl)c1
InChIKey: JMBBXZPEOYNQFN-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin)
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 392.24, ALogP 4.19, HBA 4, HBD 2, PSA 88.16, QED 0.75
Compound (SMILES): CN(C)C(=O)c1cc(Cl)c(C(=O)Nc2ccnc(NC(=O)C3CC3)c2)c(Cl)c1
InChIKey: WULSBYKWCGDFOX-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin)
Measurement: Ki = 30.1 nM (pChEMBL 7.519999980926514)
Descriptors: MW 421.28, ALogP 3.69, HBA 4, HBD 2, PSA 91.4, QED 0.77
Compound (SMILES): N#Cc1cc(Cl)c(C(=O)Nc2ccnc(NC(=O)C3CC3)c2)c(Cl)c1
InChIKey: RNSIQMSJBYJUOS-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) assessed as inhibition of STAT4 phosphorylation by cell-based assay
Measurement: EC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 375.21, ALogP 3.86, HBA 4, HBD 2, PSA 94.88, QED 0.85
Compound (SMILES): C#Cc1cc(Cl)c(C(=O)Nc2ccnc(NC(=O)C3CC3)c2)c(Cl)c1
InChIKey: YEWVWLCYFGFAAG-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin)
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 374.23, ALogP 3.97, HBA 3, HBD 2, PSA 71.09, QED 0.8
Compound (SMILES): O=C(Nc1ccnc(NC(=O)C2CC2)c1)c1c(Cl)cc(-c2cn[nH]c2)cc1Cl
InChIKey: VOKQMCFXWSLSJF-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) assessed as inhibition of STAT4 phosphorylation by cell-based assay
Measurement: EC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 416.27, ALogP 4.38, HBA 4, HBD 3, PSA 99.77, QED 0.57
Compound (SMILES): O=C(Nc1ccnc(NC(=O)C2CC2)c1)c1c(Cl)cc(-c2nnc[nH]2)cc1Cl
InChIKey: AXFJWPFETFMXPR-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin)
Measurement: Ki = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 417.26, ALogP 3.77, HBA 5, HBD 3, PSA 112.66, QED 0.59
Compound (SMILES): O=C(Nc1ccnc(NC(=O)[C@H]2C[C@H]2F)c1)c1c(Cl)cccc1Cl
InChIKey: RBNYBLHXBHWSCZ-JOYOIKCWSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) assessed as inhibition of STAT4 phosphorylation by cell-based assay
Measurement: EC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 368.19, ALogP 3.94, HBA 3, HBD 2, PSA 71.09, QED 0.86
Compound (SMILES): O=C(Nc1ccnc(NC(=O)[C@@H]2C[C@@H]2F)c1)c1c(Cl)cccc1Cl
InChIKey: RBNYBLHXBHWSCZ-SKDRFNHKSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin)
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 368.19, ALogP 3.94, HBA 3, HBD 2, PSA 71.09, QED 0.86
Compound (SMILES): O=C(Nc1ccnc(NC(=O)[C@H]2C[C@@H]2F)c1)c1c(Cl)cccc1Cl
InChIKey: RBNYBLHXBHWSCZ-CABZTGNLSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin)
Measurement: Ki = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 368.19, ALogP 3.94, HBA 3, HBD 2, PSA 71.09, QED 0.86
Compound (SMILES): O=C(Nc1ccnc(NC(=O)[C@@H]2C[C@H]2F)c1)c1c(Cl)cccc1Cl
InChIKey: RBNYBLHXBHWSCZ-BXKDBHETSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin)
Measurement: Ki = 22.2 nM (pChEMBL 7.650000095367432)
Descriptors: MW 368.19, ALogP 3.94, HBA 3, HBD 2, PSA 71.09, QED 0.86
Compound (SMILES): O=C(Nc1ccnc(NC(=O)[C@H]2C[C@H]2Cl)c1)c1c(Cl)cccc1Cl
InChIKey: UHLHQPYWAQABMR-JOYOIKCWSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin)
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 384.65, ALogP 4.21, HBA 3, HBD 2, PSA 71.09, QED 0.78
Compound (SMILES): C[C@@H]1C[C@@H]1C(=O)Nc1cc(NC(=O)c2c(Cl)cccc2Cl)ccn1
InChIKey: MUZCRXQJZGZDQU-KOLCDFICSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin)
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 364.23, ALogP 4.24, HBA 3, HBD 2, PSA 71.09, QED 0.85