lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(CN2C(=O)CCC2=O)cc1
InChIKey: GXYKEWMYCBTVNR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as inhibition of PGF2alpha production from PGH2 preincubated for 5 mins before arachidonic acid addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 219.24, ALogP 1.34, HBA 3, HBD 0, PSA 46.61, QED 0.72
Compound (SMILES): O=C1CCC(=O)N1Cc1ccc(F)cc1
InChIKey: UWLXBKCBVKMPAD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as inhibition of PGF2alpha production from PGH2 preincubated for 5 mins before arachidonic acid addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 207.2, ALogP 1.47, HBA 2, HBD 0, PSA 37.38, QED 0.69
Compound (SMILES): COc1cc(CN2C(=O)C3CC=CCC3C2=O)cc(OC)c1OC
InChIKey: OLEYKPKXSABUOM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as inhibition of PGF2alpha production from PGH2 preincubated for 5 mins before arachidonic acid addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 331.37, ALogP 2.16, HBA 5, HBD 0, PSA 65.07, QED 0.61
Compound (SMILES): COc1ccc(CN2C(=O)C3CC=CCC3C2=O)cc1
InChIKey: JCDHRPAEWHIXHB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as inhibition of PGF2alpha production from PGH2 preincubated for 5 mins before arachidonic acid addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 271.32, ALogP 2.15, HBA 3, HBD 0, PSA 46.61, QED 0.62
Compound (SMILES): O=C1C2CC=CCC2C(=O)N1Cc1ccc(F)cc1
InChIKey: RNAIGUHTRRILRE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as inhibition of PGF2alpha production from PGH2 preincubated for 5 mins before arachidonic acid addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 259.28, ALogP 2.28, HBA 2, HBD 0, PSA 37.38, QED 0.6
Compound (SMILES): COc1cc(CN2C(=O)c3ccccc3C2=O)cc(OC)c1OC
InChIKey: RPGRHGPHWFRJGI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as inhibition of PGF2alpha production from PGH2 preincubated for 5 mins before arachidonic acid addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 33800 nM (pChEMBL 4.46999979019165)
Descriptors: MW 327.34, ALogP 2.51, HBA 5, HBD 0, PSA 65.07, QED 0.79
Compound (SMILES): COc1cc(CN2C(=O)c3ccc(C)cc3C2=O)cc(OC)c1OC
InChIKey: CVTIIWYEXAPUHO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as inhibition of PGF2alpha production from PGH2 preincubated for 5 mins before arachidonic acid addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 341.36, ALogP 2.82, HBA 5, HBD 0, PSA 65.07, QED 0.78
Compound (SMILES): COc1ccc(CN2C(=O)c3ccc(C)cc3C2=O)cc1
InChIKey: PTCDANKRMHTDCO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as inhibition of PGF2alpha production from PGH2 preincubated for 5 mins before arachidonic acid addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 36100 nM (pChEMBL 4.440000057220459)
Descriptors: MW 281.31, ALogP 2.8, HBA 3, HBD 0, PSA 46.61, QED 0.81
Compound (SMILES): Cc1ccc2c(c1)C(=O)N(Cc1ccc(F)cc1)C2=O
InChIKey: PXHZVRHUSZNNBN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as inhibition of PGF2alpha production from PGH2 preincubated for 5 mins before arachidonic acid addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 269.27, ALogP 2.93, HBA 2, HBD 0, PSA 37.38, QED 0.79
Compound (SMILES): COc1cc(CN2C(=O)c3ccc(C(C)(C)C)cc3C2=O)cc(OC)c1OC
InChIKey: CPPPPTMRZNWMKL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as inhibition of PGF2alpha production from PGH2 preincubated for 5 mins before arachidonic acid addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 32200 nM (pChEMBL 4.489999771118164)
Descriptors: MW 383.44, ALogP 3.81, HBA 5, HBD 0, PSA 65.07, QED 0.73
Compound (SMILES): COc1ccc(CN2C(=O)c3ccc(C(C)(C)C)cc3C2=O)cc1
InChIKey: SQBLQJAJWNXGHN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as inhibition of PGF2alpha production from PGH2 preincubated for 5 mins before arachidonic acid addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 29100 nM (pChEMBL 4.539999961853027)
Descriptors: MW 323.39, ALogP 3.79, HBA 3, HBD 0, PSA 46.61, QED 0.81
Compound (SMILES): CC(C)(C)c1ccc2c(c1)C(=O)N(Cc1ccc(F)cc1)C2=O
InChIKey: UPKDHUDHTGGVQZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as inhibition of PGF2alpha production from PGH2 preincubated for 5 mins before arachidonic acid addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 311.36, ALogP 3.92, HBA 2, HBD 0, PSA 37.38, QED 0.79
Compound (SMILES): O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1Cc1ccc(F)cc1
InChIKey: FLMVARQXYYHCKO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as inhibition of PGF2alpha production from PGH2 preincubated for 5 mins before arachidonic acid addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 31100 nM (pChEMBL 4.510000228881836)
Descriptors: MW 300.25, ALogP 2.53, HBA 4, HBD 0, PSA 80.52, QED 0.5
Compound (SMILES): O=C1c2cc(Cl)c(Cl)cc2C(=O)N1Cc1ccc(F)cc1
InChIKey: GOESPTLWFXTMKF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as inhibition of PGF2alpha production from PGH2 preincubated for 5 mins before arachidonic acid addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 324.14, ALogP 3.93, HBA 2, HBD 0, PSA 37.38, QED 0.79
Compound (SMILES): COc1cc(CN2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)cc(OC)c1OC
InChIKey: BJEWGLBROXOOFW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as inhibition of PGF2alpha production from PGH2 preincubated for 5 mins before arachidonic acid addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 30700 nM (pChEMBL 4.510000228881836)
Descriptors: MW 465.12, ALogP 5.12, HBA 5, HBD 0, PSA 65.07, QED 0.35
Compound (SMILES): COc1ccc(CN2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)cc1
InChIKey: WWMOURIEUSVACP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as inhibition of PGF2alpha production from PGH2 preincubated for 5 mins before arachidonic acid addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 405.06, ALogP 5.11, HBA 3, HBD 0, PSA 46.61, QED 0.41
Compound (SMILES): O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1Cc1ccc(F)cc1
InChIKey: XZZIFOYYBUVRFW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as inhibition of PGF2alpha production from PGH2 preincubated for 5 mins before arachidonic acid addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 393.03, ALogP 5.24, HBA 2, HBD 0, PSA 37.38, QED 0.4
Compound (SMILES): COc1cc(CN2C(=O)c3nccnc3C2=O)cc(OC)c1OC
InChIKey: QWLFCIQLKPEPRR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as inhibition of PGF2alpha production from PGH2 preincubated for 5 mins before arachidonic acid addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 329.31, ALogP 1.3, HBA 7, HBD 0, PSA 90.85, QED 0.76
Compound (SMILES): O=C1c2nccnc2C(=O)N1Cc1ccc(F)cc1
InChIKey: MEVVJOOKXVSDOL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as inhibition of PGF2alpha production from PGH2 preincubated for 5 mins before arachidonic acid addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 257.22, ALogP 1.41, HBA 4, HBD 0, PSA 63.16, QED 0.76
Compound (SMILES): COc1cc(CN2C(=O)c3cccc4cccc(c34)C2=O)cc(OC)c1OC
InChIKey: GIKVMAADTSFMLL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as inhibition of PGF2alpha production from PGH2 preincubated for 5 mins before arachidonic acid addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 377.4, ALogP 3.66, HBA 5, HBD 0, PSA 65.07, QED 0.64
Compound (SMILES): O=C1c2cccc3cccc(c23)C(=O)N1Cc1ccc(F)cc1
InChIKey: JVHUQBLLHSIOMR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as inhibition of PGF2alpha production from PGH2 preincubated for 5 mins before arachidonic acid addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 305.31, ALogP 3.78, HBA 2, HBD 0, PSA 37.38, QED 0.68
Compound (SMILES): Cc1ccc(-c2cnc3sc4c(N)ncnc4c3c2)cc1
InChIKey: ALALCIAEYMCOHS-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant GST-tagged CLK1 expressed in Escherichia coli using GRSRSRSRSRSR as substrate after 30 mins
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 292.37, ALogP 3.8, HBA 5, HBD 1, PSA 64.69, QED 0.58
Compound (SMILES): COc1ccc(-c2cnc3sc4c(N)ncnc4c3c2)cc1
InChIKey: LMOBYGWAACPURY-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant GST-tagged CLK1 expressed in Escherichia coli using GRSRSRSRSRSR as substrate after 30 mins
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 308.37, ALogP 3.5, HBA 6, HBD 1, PSA 73.92, QED 0.61
Compound (SMILES): Nc1ncnc2c1sc1ncc(-c3ccc(Cl)cc3)cc12
InChIKey: DICJRBUBIKSAOY-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant GST-tagged CLK1 expressed in Escherichia coli using GRSRSRSRSRSR as substrate after 30 mins
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 312.79, ALogP 4.14, HBA 5, HBD 1, PSA 64.69, QED 0.57
Compound (SMILES): Nc1ncnc2c1sc1ncc(-c3cccc(Cl)c3)cc12
InChIKey: HECYJHJYBPUTQH-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant GST-tagged CLK1 expressed in Escherichia coli using GRSRSRSRSRSR as substrate after 30 mins
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 312.79, ALogP 4.14, HBA 5, HBD 1, PSA 64.69, QED 0.57
Compound (SMILES): Nc1ncnc2c1sc1ncc(-c3ccc(Cl)c(Cl)c3)cc12
InChIKey: ZBTXOTUPONUXLS-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant GST-tagged CLK1 expressed in Escherichia coli using GRSRSRSRSRSR as substrate after 30 mins
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 347.23, ALogP 4.8, HBA 5, HBD 1, PSA 64.69, QED 0.54
Compound (SMILES): Nc1ncnc2c1sc1ncc(-c3ccc(Cl)cc3Cl)cc12
InChIKey: FJQYIVWZWHMWKR-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant GST-tagged CLK1 expressed in Escherichia coli using GRSRSRSRSRSR as substrate after 30 mins
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 347.23, ALogP 4.8, HBA 5, HBD 1, PSA 64.69, QED 0.54
Compound (SMILES): Nc1ncnc2c1sc1ncc(-c3ccc(C(F)(F)F)cc3)cc12
InChIKey: DWLIDYVUXMDVQO-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant GST-tagged CLK1 expressed in Escherichia coli using GRSRSRSRSRSR as substrate after 30 mins
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 346.34, ALogP 4.51, HBA 5, HBD 1, PSA 64.69, QED 0.55
Compound (SMILES): Nc1ncnc2c1sc1ncc(-c3ccc(F)cc3F)cc12
InChIKey: GAMSOECPTUHWGO-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant GST-tagged CLK1 expressed in Escherichia coli using GRSRSRSRSRSR as substrate after 30 mins
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 314.32, ALogP 3.77, HBA 5, HBD 1, PSA 64.69, QED 0.58
Compound (SMILES): Nc1ncnc2c1sc1ncc(-c3ccc(Cl)cc3F)cc12
InChIKey: ANUQTCOCHOXYDA-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant GST-tagged CLK1 expressed in Escherichia coli using GRSRSRSRSRSR as substrate after 30 mins
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 330.77, ALogP 4.28, HBA 5, HBD 1, PSA 64.69, QED 0.57
Compound (SMILES): Nc1ncnc2c1sc1ncc(-c3ccc(F)cc3Cl)cc12
InChIKey: RDQLUYGIOULCSF-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant GST-tagged CLK1 expressed in Escherichia coli using GRSRSRSRSRSR as substrate after 30 mins
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 330.78, ALogP 4.28, HBA 5, HBD 1, PSA 64.69, QED 0.57
Compound (SMILES): COc1ccc(-c2cnc3sc4c(N)ncnc4c3c2)c(F)c1
InChIKey: RKCIEJLWQSGCEU-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant GST-tagged CLK1 expressed in Escherichia coli using GRSRSRSRSRSR as substrate after 30 mins
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 326.36, ALogP 3.64, HBA 6, HBD 1, PSA 73.92, QED 0.61
Compound (SMILES): Nc1ncnc2c1sc1ncc(-c3ccc(Br)cc3)cc12
InChIKey: YJJZDDGUGREAMG-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant GST-tagged CLK1 expressed in Escherichia coli using GRSRSRSRSRSR as substrate after 30 mins
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 357.24, ALogP 4.25, HBA 5, HBD 1, PSA 64.69, QED 0.55
Compound (SMILES): Nc1ncnc2c1sc1ncc(-c3ccc([N+](=O)[O-])cc3)cc12
InChIKey: YSIJTMOSLJNRIZ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant GST-tagged CLK1 expressed in Escherichia coli using GRSRSRSRSRSR as substrate after 30 mins
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 323.34, ALogP 3.4, HBA 7, HBD 1, PSA 107.83, QED 0.45
Compound (SMILES): Nc1ncnc2c1sc1ncc(-c3ccc4c(c3)OCO4)cc12
InChIKey: XRBJGODILDBFFI-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant GST-tagged CLK1 expressed in Escherichia coli using GRSRSRSRSRSR as substrate after 30 mins
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 322.35, ALogP 3.22, HBA 7, HBD 1, PSA 83.15, QED 0.58
Compound (SMILES): Nc1ncnc2c1sc1ncc(-c3cccs3)cc12
InChIKey: XYQWUYOWUDHLCC-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant GST-tagged CLK1 expressed in Escherichia coli using GRSRSRSRSRSR as substrate after 30 mins
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 284.37, ALogP 3.55, HBA 6, HBD 1, PSA 64.69, QED 0.58
Compound (SMILES): Nc1ncnc2c1sc1ncc(-c3cncnc3)cc12
InChIKey: IKPCAFAGSWVCRB-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant GST-tagged CLK1 expressed in Escherichia coli using GRSRSRSRSRSR as substrate after 30 mins
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 280.32, ALogP 2.28, HBA 7, HBD 1, PSA 90.47, QED 0.57
Compound (SMILES): Nc1ncnc2c1sc1nc(-c3ccc(Cl)cc3Cl)ccc12
InChIKey: PRDPPBUPABYLQY-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant GST-tagged CLK1 expressed in Escherichia coli using GRSRSRSRSRSR as substrate after 30 mins
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 347.23, ALogP 4.8, HBA 5, HBD 1, PSA 64.69, QED 0.54
Compound (SMILES): CCCCCCCCn1c2c(c3cc(-c4cnc(N)nc4)ccc31)CN(C(N)=O)CC2
InChIKey: JUEGIFLPHPNATM-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 assessed as deacetylation of N-acetyl lysine residue in p53 (317 to 320) after 30 mins by luciferase-mediated luminescence assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 420.56, ALogP 4.48, HBA 5, HBD 2, PSA 103.06, QED 0.52
Compound (SMILES): CCCCCCCCn1c2c(c3cc(-c4cnc(N)nc4)ccc31)CNCC2
InChIKey: KEJOSCZIEWSAGY-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 assessed as deacetylation of N-acetyl lysine residue in p53 (317 to 320) after 30 mins by luciferase-mediated luminescence assay
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 377.54, ALogP 4.69, HBA 5, HBD 2, PSA 68.76, QED 0.56
Compound (SMILES): CCCCCCCCn1c2c(c3cc(-c4ccc(S(C)(=O)=O)cc4)ccc31)CN(C(N)=O)CC2
InChIKey: LPYJYQRRFJCWMT-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 assessed as deacetylation of N-acetyl lysine residue in p53 (317 to 320) after 30 mins by luciferase-mediated luminescence assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 481.66, ALogP 5.51, HBA 4, HBD 1, PSA 85.4, QED 0.41
Compound (SMILES): CCCCCCCCn1c2c(c3cc(-c4ccc(S(C)(=O)=O)cc4)ccc31)CNCC2
InChIKey: IHEQUDHSBLIGIK-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 assessed as deacetylation of N-acetyl lysine residue in p53 (317 to 320) after 30 mins by luciferase-mediated luminescence assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 438.64, ALogP 5.72, HBA 4, HBD 1, PSA 51.1, QED 0.43
Compound (SMILES): CCCCCCCCn1c2c(c3cc(-c4cccc(C)c4)ccc31)CN(C(N)=O)CC2
InChIKey: JJHMNYBJUFFPGG-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 assessed as deacetylation of N-acetyl lysine residue in p53 (317 to 320) after 30 mins by luciferase-mediated luminescence assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 417.6, ALogP 6.41, HBA 2, HBD 1, PSA 51.26, QED 0.42
Compound (SMILES): CCCCCCCCn1c2c(c3cc(-c4cccc(C)c4)ccc31)CN(C(C)C)CC2
InChIKey: RPYHTTDBNZDGNF-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 assessed as deacetylation of N-acetyl lysine residue in p53 (317 to 320) after 30 mins by luciferase-mediated luminescence assay
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 416.65, ALogP 7.74, HBA 2, HBD 0, PSA 8.17, QED 0.32
Compound (SMILES): CCCCCCCCn1c2c(c3cc(-c4cccc(C)c4)ccc31)CN(C)CC2
InChIKey: VIELNKYORSRRCJ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 assessed as deacetylation of N-acetyl lysine residue in p53 (317 to 320) after 30 mins by luciferase-mediated luminescence assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 388.6, ALogP 6.97, HBA 2, HBD 0, PSA 8.17, QED 0.38
Compound (SMILES): CCCCCCCCn1c2c(c3cc(-c4cccc(C)c4)ccc31)CN(Cc1ccccc1)CC2
InChIKey: AUYJQNMLBUAITF-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 assessed as deacetylation of N-acetyl lysine residue in p53 (317 to 320) after 30 mins by luciferase-mediated luminescence assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 464.7, ALogP 8.54, HBA 2, HBD 0, PSA 8.17, QED 0.21
Compound (SMILES): CCCCCCCCn1c2c(c3cc(-c4cccc(C)c4)ccc31)CNCC2
InChIKey: PYYMOHVDPVXAME-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 assessed as deacetylation of N-acetyl lysine residue in p53 (317 to 320) after 30 mins by luciferase-mediated luminescence assay
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 374.57, ALogP 6.62, HBA 2, HBD 1, PSA 16.96, QED 0.44
Compound (SMILES): CCCCCCCCn1c2c(c3cc(-c4cnc(N)nc4)ccc31)CN(C)CC2
InChIKey: FLKHSDLVKPSLIK-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 assessed as deacetylation of N-acetyl lysine residue in p53 (317 to 320) after 30 mins by luciferase-mediated luminescence assay
Measurement: IC50 = 17900 nM (pChEMBL 4.75)
Descriptors: MW 391.56, ALogP 5.03, HBA 5, HBD 1, PSA 59.97, QED 0.55
Compound (SMILES): CCOc1nc(NC(=O)C(C)(C)NC(=O)c2ccc3c(C4CCCC4)c(-c4ccc(F)cn4)n(C)c3c2)ccc1/C=C/C(=O)O
InChIKey: HOFWSEVNXPHVMC-SFQUDFHCSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Inhibition of dopamine D1 receptor (unknown origin)
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 613.69, ALogP 6.08, HBA 7, HBD 3, PSA 135.44, QED 0.18
Compound (SMILES): O=C(NNc1nc2ccccc2nc1Cc1ccccc1)c1ccc(O)cc1
InChIKey: NYMFKKHFGDKOKO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using kynuramine as substrate incubated for 20 mins by spectramax fluorescence microplate reader analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 370.41, ALogP 3.68, HBA 5, HBD 3, PSA 87.14, QED 0.47
Compound (SMILES): Cc1ccc(C(=O)NNC(=O)Cn2c(=O)c(Cc3ccccc3)nc3ccccc32)cc1
InChIKey: QXSVPZNMSDJBDC-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 (unknown origin) by colorimetric assay
Measurement: IC50 = 23.06 nM (pChEMBL 7.639999866485596)
Descriptors: MW 426.48, ALogP 2.76, HBA 5, HBD 2, PSA 93.09, QED 0.48
Compound (SMILES): COc1ccc(/C=N/NC(=O)Cn2c(=O)c(Cc3ccccc3)nc3ccccc32)cc1
InChIKey: VUMOKPLJAPXTDD-WGOQTCKBSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain MAO-B preincubated for 60 mins before substrate addition by fluorimetric method
Measurement: IC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 426.48, ALogP 3.15, HBA 6, HBD 1, PSA 85.58, QED 0.36
Compound (SMILES): O=C(Cn1c(=O)c(Cc2ccccc2)nc2ccccc21)N/N=C/c1ccc(Br)cc1
InChIKey: OXTGRPULCHZRRB-CVKSISIWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain MAO-B preincubated for 60 mins before substrate addition by fluorimetric method
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 475.35, ALogP 3.9, HBA 5, HBD 1, PSA 76.35, QED 0.34
Compound (SMILES): O=C(Cn1c(=O)c(Cc2ccccc2)nc2ccccc21)N/N=C/c1ccc([N+](=O)[O-])cc1
InChIKey: KYMKWFKRVIGOTL-MFKUBSTISA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain MAO-B preincubated for 60 mins before substrate addition by fluorimetric method
Measurement: IC50 = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 441.45, ALogP 3.05, HBA 7, HBD 1, PSA 119.49, QED 0.27
Compound (SMILES): C/C(=N\NC(=O)Cn1c(=O)c(Cc2ccccc2)nc2ccccc21)c1ccc(O)cc1
InChIKey: IBLIJNULMVZBHH-WPWMEQJKSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin)
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 426.48, ALogP 3.23, HBA 6, HBD 2, PSA 96.58, QED 0.37
Compound (SMILES): O=C(Cn1c(=O)c(Cc2ccccc2)nc2ccccc21)N/N=C1/C(=O)Nc2ccccc21
InChIKey: OTTGSELARNJLSN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain MAO-B preincubated for 60 mins before substrate addition by fluorimetric method
Measurement: IC50 = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 437.46, ALogP 2.46, HBA 6, HBD 2, PSA 105.45, QED 0.47
Compound (SMILES): CC(C)CC(NC(=O)Cn1c(=O)c(Cc2ccccc2)nc2ccccc21)C(=O)OC(C)(C)C
InChIKey: RJSAVGVDLIJRKJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain MAO-B preincubated for 60 mins before substrate addition by fluorimetric method
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 463.58, ALogP 3.86, HBA 6, HBD 1, PSA 90.29, QED 0.51
Compound (SMILES): CC(C)(C)OC(=O)C(Cc1ccccc1)NC(=O)Cn1c(=O)c(Cc2ccccc2)nc2ccccc21
InChIKey: MAUGMWIORXNTIA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain MAO-A preincubated for 60 mins before substrate addition by fluorimetric method
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 497.6, ALogP 4.06, HBA 6, HBD 1, PSA 90.29, QED 0.37
Compound (SMILES): CN1CCN(c2ccc(/C=C/c3n[nH]c4cc([C@@H]5C[C@@]56C(=O)N(C)c5ccccc56)ccc34)cn2)CC1
InChIKey: JZIZUMLXHJPWJH-WQRKFILVSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin) by fluorescence assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 490.61, ALogP 4.28, HBA 5, HBD 1, PSA 68.36, QED 0.46
Compound (SMILES): O=C1Nc2ccccc2[C@]12C[C@H]2c1ccc2c(/C=C/c3ccc(N4CCNCC4)cc3)n[nH]c2c1
InChIKey: FJXHOUJMCHOYIO-QCPDJZBESA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition Assay: Aurora B inhibition was determined using the Z-Lyte assay kit from Invitrogen. The assay was performed using the recommended manufacturer's instructions with 128 μM ATP and 28 nM Aurora B (Invitrogen cat #PV3970). The % inhibition values were determined according to the manufacturer's directions and IC50 values were obtained using a non-linear 4 point logistic curve fit (XLfit4, IDBS)
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 461.57, ALogP 4.52, HBA 4, HBD 3, PSA 73.05, QED 0.42
Compound (SMILES): CN(C)Cc1ccc(/C=C/c2n[nH]c3cc([C@@H]4C[C@@]45C(=O)N(C)c4ccccc45)ccc23)cc1
InChIKey: RBHLIUIZXOCECI-WCJYFFLOSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition Assay: Aurora B inhibition was determined using the Z-Lyte assay kit from Invitrogen. The assay was performed using the recommended manufacturer's instructions with 128 μM ATP and 28 nM Aurora B (Invitrogen cat #PV3970). The % inhibition values were determined according to the manufacturer's directions and IC50 values were obtained using a non-linear 4 point logistic curve fit (XLfit4, IDBS)
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 448.57, ALogP 5.2, HBA 3, HBD 1, PSA 52.23, QED 0.46
Compound (SMILES): O=C1Nc2ccccc2[C@]12C[C@H]2c1ccc2c(/C=C/c3ccc(CN4CC[C@@H](F)C4)cc3)n[nH]c2c1
InChIKey: HYQVDRMLTQMPMN-ABKNGVQNSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin) by fluorescence assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 478.57, ALogP 5.65, HBA 3, HBD 2, PSA 61.02, QED 0.39
Compound (SMILES): COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(/C=C/c4ccc(CN5CCCCC5)cc4)n[nH]c3c1)C(=O)N2
InChIKey: BVEKREGXHABVFX-KQWMEKAXSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition Assay: Aurora B inhibition was determined using the Z-Lyte assay kit from Invitrogen. The assay was performed using the recommended manufacturer's instructions with 128 μM ATP and 28 nM Aurora B (Invitrogen cat #PV3970). The % inhibition values were determined according to the manufacturer's directions and IC50 values were obtained using a non-linear 4 point logistic curve fit (XLfit4, IDBS)
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 504.63, ALogP 6.11, HBA 4, HBD 2, PSA 70.25, QED 0.33
Compound (SMILES): COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(/C=C/c4ccc(CN5CCOCC5)cc4)n[nH]c3c1)C(=O)N2C
InChIKey: CFVRISSXNGRSCL-PPDHBDSZSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin) by fluorescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 520.63, ALogP 4.98, HBA 5, HBD 1, PSA 70.69, QED 0.39
Compound (SMILES): C[C@@H]1CN(Cc2ccc(/C=C/c3n[nH]c4cc([C@@H]5C[C@@]56C(=O)Nc5ccccc56)ccc34)cc2)C[C@H](C)O1
InChIKey: JOCNOQUWDPPPRY-LYWAIKEGSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin) by fluorescence assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 504.63, ALogP 5.72, HBA 4, HBD 2, PSA 70.25, QED 0.36
Compound (SMILES): COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(/C=C/c4ccc(CN5C[C@@H](C)O[C@@H](C)C5)cc4)n[nH]c3c1)C(=O)N2
InChIKey: DADASRPKWOGKCU-FVTQAUBDSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition Assay: Aurora B inhibition was determined using the Z-Lyte assay kit from Invitrogen. The assay was performed using the recommended manufacturer's instructions with 128 μM ATP and 28 nM Aurora B (Invitrogen cat #PV3970). The % inhibition values were determined according to the manufacturer's directions and IC50 values were obtained using a non-linear 4 point logistic curve fit (XLfit4, IDBS)
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 534.66, ALogP 5.73, HBA 5, HBD 2, PSA 79.48, QED 0.33
Compound (SMILES): COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(/C=C/c4ccc(CN5C[C@@H](C)O[C@@H](C)C5)cc4)n[nH]c3c1)C(=O)N2C
InChIKey: UYYCHKFCCDPBMQ-AFYCESQPSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin) by fluorescence assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 548.69, ALogP 5.75, HBA 5, HBD 1, PSA 70.69, QED 0.33
Compound (SMILES): O=C1Nc2ccccc2[C@]12C[C@H]2c1ccc2c(/C=C/c3cccc(CN4CCOCC4)c3)n[nH]c2c1
InChIKey: CVMCIQIOWUFBGE-VLXKKGHZSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition Assay: Aurora A inhibition was determined using the Z-Lyte assay kit from Invitrogen. The assay was performed using the recommended manufacturer's instructions with 20 μM ATP and 12 nM Aurora A (Invitrogen cat #PV3612). The % inhibition values were determined according to the manufacturer's directions and IC50 values were obtained using a non-linear 4 point logistic curve fit (XLfit4, IDBS)
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 476.58, ALogP 4.94, HBA 4, HBD 2, PSA 70.25, QED 0.43
Compound (SMILES): COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(/C=C/c4ccc([C@H](C)N5CCOCC5)cc4)n[nH]c3c1)C(=O)N2C
InChIKey: HQCQFKQGMPBYGP-HQXRPOMGSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin) by fluorescence assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 534.66, ALogP 5.54, HBA 5, HBD 1, PSA 70.69, QED 0.35
Compound (SMILES): O=C1Nc2ccccc2[C@]12C[C@H]2c1ccc2c(/C=C/c3ccc(CN4CCCOCC4)cc3)n[nH]c2c1
InChIKey: JIJRHKXILZVOCC-DAGBDIRBSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition Assay: Aurora B inhibition was determined using the Z-Lyte assay kit from Invitrogen. The assay was performed using the recommended manufacturer's instructions with 128 μM ATP and 28 nM Aurora B (Invitrogen cat #PV3970). The % inhibition values were determined according to the manufacturer's directions and IC50 values were obtained using a non-linear 4 point logistic curve fit (XLfit4, IDBS)
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 490.61, ALogP 5.33, HBA 4, HBD 2, PSA 70.25, QED 0.4
Compound (SMILES): COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(/C=C/c4ccc(CN5[C@H](C)CN(C)C[C@@H]5C)cc4)n[nH]c3c1)C(=O)N2
InChIKey: OQYLKJLEFFUOSP-AFYCESQPSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin) by fluorescence assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 547.7, ALogP 5.64, HBA 5, HBD 2, PSA 73.49, QED 0.33
Compound (SMILES): CN1CCC(Oc2ccc(/C=C/c3n[nH]c4cc([C@@H]5C[C@@]56C(=O)Nc5ccccc56)ccc34)cc2)CC1
InChIKey: QQQHEKKJXCPXAX-SPGBXREFSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition Assay: Aurora B inhibition was determined using the Z-Lyte assay kit from Invitrogen. The assay was performed using the recommended manufacturer's instructions with 128 μM ATP and 28 nM Aurora B (Invitrogen cat #PV3970). The % inhibition values were determined according to the manufacturer's directions and IC50 values were obtained using a non-linear 4 point logistic curve fit (XLfit4, IDBS)
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 490.61, ALogP 5.58, HBA 4, HBD 2, PSA 70.25, QED 0.38
Compound (SMILES): CC(C)N1CCC(Oc2ccc(/C=C/c3n[nH]c4cc([C@@H]5C[C@@]56C(=O)Nc5ccccc56)ccc34)cc2)CC1
InChIKey: RVUPIRNDZZGAJU-KTYYFCFMSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin) by fluorescence assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 518.66, ALogP 6.36, HBA 4, HBD 2, PSA 70.25, QED 0.31
Compound (SMILES): CCCCCCCCn1c2c(c3cc(-c4cnc(N)nc4)ccc31)CN(C(C)C)CC2
InChIKey: ILZBOJFOQFRAQP-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 assessed as deacetylation of N-acetyl lysine residue in p53 (317 to 320) after 30 mins by luciferase-mediated luminescence assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 419.62, ALogP 5.81, HBA 5, HBD 1, PSA 59.97, QED 0.44
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(-[n+]3ccccc3)cc2)s1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: PINIWKKIOHMJTQ-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 398.47, ALogP 0.26, HBA 7, HBD 2, PSA 135.99, QED 0.59
Compound (SMILES): CC(C)c1ccccc1N1CCN(CCCCCCC(=O)N2CCC[C@H]2C(N)=O)CC1
InChIKey: YUJWBAAPFDUVFJ-QHCPKHFHSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5HT7 receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 428.62, ALogP 3.36, HBA 4, HBD 1, PSA 69.88, QED 0.58
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)CCCCCCN1CCN(c2ccccc2-c2ccccc2)CC1
InChIKey: MMYZQFPSAFCUPV-SANMLTNESA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5HT7 receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 462.64, ALogP 3.9, HBA 4, HBD 1, PSA 69.88, QED 0.54
Compound (SMILES): CC(C)c1ccccc1N1CCN(CCCCC(=O)N2Cc3ccccc3C[C@H]2C(N)=O)CC1
InChIKey: SOYXWAPMIHDWCQ-SANMLTNESA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5HT7 receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 462.64, ALogP 3.54, HBA 4, HBD 1, PSA 69.88, QED 0.61
Compound (SMILES): CC(C)c1ccccc1N1CCN(CCCCCCC(=O)N2Cc3ccccc3C[C@H]2C(N)=O)CC1
InChIKey: MYYVXCYCFBDWBW-NDEPHWFRSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5HT7 receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 490.69, ALogP 4.32, HBA 4, HBD 1, PSA 69.88, QED 0.5
Compound (SMILES): NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCCCN1CCN(c2ccccc2-c2ccccc2)CC1
InChIKey: IJROQVYQUCVUHW-LJAQVGFWSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5HT7 receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 496.66, ALogP 4.08, HBA 4, HBD 1, PSA 69.88, QED 0.48
Compound (SMILES): NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCCCCN1CCN(c2ccccc2-c2ccccc2)CC1
InChIKey: VSTRNYWGJFOSRR-PMERELPUSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5HT7 receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 510.68, ALogP 4.47, HBA 4, HBD 1, PSA 69.88, QED 0.43
Compound (SMILES): NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCCCCCN1CCN(c2ccccc2-c2ccccc2)CC1
InChIKey: YITRPSKRAGRSSH-HKBQPEDESA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5HT7 receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 524.71, ALogP 4.86, HBA 4, HBD 1, PSA 69.88, QED 0.38
Compound (SMILES): CC(C)c1ccccc1N1CCN(CCCCCCC(=O)N2CCC[C@H]2C(=O)N2CCCCC2)CC1
InChIKey: AIYQDXGDHMXECI-NDEPHWFRSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5HT7 receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 496.74, ALogP 4.89, HBA 4, HBD 0, PSA 47.1, QED 0.43
Compound (SMILES): CC(C)c1ccccc1N1CCN(CCCCCCC(=O)N2CCC[C@H]2C(=O)N2CCOCC2)CC1
InChIKey: PUEHOHPXGUTNHD-MHZLTWQESA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5HT7 receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 498.71, ALogP 3.73, HBA 5, HBD 0, PSA 56.33, QED 0.46
Compound (SMILES): O=C([C@@H]1CCCN1C(=O)CCCCN1CCN(c2ccccc2-c2ccccc2)CC1)N1CCCCC1
InChIKey: CWYCYSJSUHLIBI-LJAQVGFWSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5HT7 receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 502.7, ALogP 4.65, HBA 4, HBD 0, PSA 47.1, QED 0.49
Compound (SMILES): O=C([C@@H]1CCCN1C(=O)CCCCCN1CCN(c2ccccc2-c2ccccc2)CC1)N1CCCCC1
InChIKey: OUGQNTQVGGYIQX-PMERELPUSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5HT7 receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 516.73, ALogP 5.04, HBA 4, HBD 0, PSA 47.1, QED 0.44
Compound (SMILES): O=C([C@@H]1CCCN1C(=O)CCCCCCN1CCN(c2ccccc2-c2ccccc2)CC1)N1CCCCC1
InChIKey: KHBMIQRFIMHKLD-HKBQPEDESA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5HT7 receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 530.76, ALogP 5.43, HBA 4, HBD 0, PSA 47.1, QED 0.38
Compound (SMILES): O=C([C@@H]1CCCN1C(=O)CCCCCCN1CCN(c2ccccc2-c2ccccc2)CC1)N1CCOCC1
InChIKey: JIGXZCWHGSVDQG-PMERELPUSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5HT7 receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 532.73, ALogP 4.28, HBA 5, HBD 0, PSA 56.33, QED 0.43
Compound (SMILES): CC(C)c1ccccc1N1CCN(CCCCCC(=O)N2Cc3ccccc3C[C@H]2C(=O)N2CCCCC2)CC1
InChIKey: JMXSXBDDJQXSOT-YTTGMZPUSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 544.78, ALogP 5.46, HBA 4, HBD 0, PSA 47.1, QED 0.39
Compound (SMILES): CC(C)c1ccccc1N1CCN(CCCCCCC(=O)N2Cc3ccccc3C[C@H]2C(=O)N2CCCCC2)CC1
InChIKey: NZMYEIYLBPEZBC-XIFFEERXSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 558.81, ALogP 5.85, HBA 4, HBD 0, PSA 47.1, QED 0.34
Compound (SMILES): O=C([C@@H]1Cc2ccccc2CN1C(=O)CCCCN1CCN(c2ccccc2-c2ccccc2)CC1)N1CCCCC1
InChIKey: GILOXFBEGDWWCD-UMSFTDKQSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 564.77, ALogP 5.61, HBA 4, HBD 0, PSA 47.1, QED 0.33
Compound (SMILES): O=C([C@@H]1Cc2ccccc2CN1C(=O)CCCCN1CCN(c2ccccc2-c2ccccc2)CC1)N1CCOCC1
InChIKey: KBEYRUZEFAMHGP-XIFFEERXSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 566.75, ALogP 4.46, HBA 5, HBD 0, PSA 56.33, QED 0.38
Compound (SMILES): O=C([C@@H]1Cc2ccccc2CN1C(=O)CCCCCN1CCN(c2ccccc2-c2ccccc2)CC1)N1CCCCC1
InChIKey: DOWMDQVQVVIGRQ-DHUJRADRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 578.8, ALogP 6, HBA 4, HBD 0, PSA 47.1, QED 0.29
Compound (SMILES): O=C([C@@H]1Cc2ccccc2CN1C(=O)CCCCCCN1CCN(c2ccccc2-c2ccccc2)CC1)N1CCCCC1
InChIKey: GIOPGAVNQXYTEM-BHVANESWSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 592.83, ALogP 6.39, HBA 4, HBD 0, PSA 47.1, QED 0.26
Compound (SMILES): O=C([C@@H]1Cc2ccccc2CN1C(=O)CCCCCCN1CCN(c2ccccc2-c2ccccc2)CC1)N1CCOCC1
InChIKey: KDGTZQSMJGIXJK-DHUJRADRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 594.8, ALogP 5.24, HBA 5, HBD 0, PSA 56.33, QED 0.3
Compound (SMILES): Oc1ccc2c(c1)[C@]1(CCCc3ccccc3)CCN(CCc3ccccc3)C[C@@H]1O2
InChIKey: WIWQJHNKUKGALJ-NSOVKSMOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant opioid mu receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 413.56, ALogP 5.36, HBA 3, HBD 1, PSA 32.7, QED 0.57
Compound (SMILES): Oc1ccc2c(c1)[C@]1(CCCc3ccccc3)CCN(CCc3ccc(F)cc3)C[C@@H]1O2
InChIKey: XJUREIRNEDTGCW-NSOVKSMOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant opioid mu receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 431.55, ALogP 5.5, HBA 3, HBD 1, PSA 32.7, QED 0.54
Compound (SMILES): Oc1ccc2c(c1)[C@]1(CCCc3ccccc3)CCN(CCc3ccccc3F)C[C@@H]1O2
InChIKey: BBJHMWRIEHRQIS-NSOVKSMOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant opioid mu receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 431.55, ALogP 5.5, HBA 3, HBD 1, PSA 32.7, QED 0.54
Compound (SMILES): Oc1ccc2c(c1)[C@]1(CCCc3ccccc3)CCN(CCCc3ccccc3)C[C@@H]1O2
InChIKey: KQGTVEGNBIETMX-VMPREFPWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant opioid mu receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 427.59, ALogP 5.75, HBA 3, HBD 1, PSA 32.7, QED 0.5
Compound (SMILES): Oc1ccc2c(c1)[C@]1(CCCc3ccccc3)CCN(CCc3ccc(C(F)(F)F)cc3)C[C@@H]1O2
InChIKey: ZJYXDBCNDMMCRG-NSOVKSMOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant opioid mu receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 481.56, ALogP 6.38, HBA 3, HBD 1, PSA 32.7, QED 0.43
Compound (SMILES): C=CCN1CC[C@@]2(CCCc3ccccc3)c3cc(O)ccc3O[C@H]2C1
InChIKey: FOTIPSDEAZIQOX-GOTSBHOMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant opioid mu receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 349.47, ALogP 4.31, HBA 3, HBD 1, PSA 32.7, QED 0.79
Compound (SMILES): Oc1ccc2c(c1)[C@]1(CCCc3ccccc3)CCN(CC3CC3)C[C@@H]1O2
InChIKey: WLAXOBRBFRAGSH-ZEQRLZLVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant opioid mu receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 363.5, ALogP 4.53, HBA 3, HBD 1, PSA 32.7, QED 0.82
Compound (SMILES): Oc1ccc2c(c1)[C@]1(CCCc3ccccc3)CCN(CCc3ccccc3C(F)(F)F)C[C@@H]1O2
InChIKey: QBIYHZOXJQXVGU-NSOVKSMOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant opioid mu receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki = 351 nM (pChEMBL 6.460000038146973)
Descriptors: MW 481.56, ALogP 6.38, HBA 3, HBD 1, PSA 32.7, QED 0.43
Compound (SMILES): Oc1ccc2c(c1)[C@]1(CCCc3ccccc3)CCN(CCc3cccc(C(F)(F)F)c3)C[C@@H]1O2
InChIKey: VPKXLCFVDBLSBX-NSOVKSMOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human recombinant opioid delta receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 481.56, ALogP 6.38, HBA 3, HBD 1, PSA 32.7, QED 0.43