lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)CC(CCNc2cccc(Cl)c2)(c2ccccc2)CCO1
InChIKey: POOGSHLRUZCCQK-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of human recombinant C-terminal His6-tagged ICMT assessed as methylation of N-acetyl-S-geranylgeranylcysteine using SAM as methyl donor substrate after 1 hr by fluorometric assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 343.9, ALogP 5.67, HBA 2, HBD 1, PSA 21.26, QED 0.75
Compound (SMILES): CC1(C)CC(CCNc2ccc(Cl)cc2)(c2ccccc2)CCO1
InChIKey: IXZXEKVBTXTPGR-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of human recombinant C-terminal His6-tagged ICMT assessed as methylation of N-acetyl-S-geranylgeranylcysteine using SAM as methyl donor substrate after 1 hr by fluorometric assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 343.9, ALogP 5.67, HBA 2, HBD 1, PSA 21.26, QED 0.75
Compound (SMILES): CC1(C)CC(CCNc2cc(Cl)cc(Cl)c2)(c2ccccc2)CCO1
InChIKey: YPVBILGUWVNBPI-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of human recombinant C-terminal His6-tagged ICMT assessed as methylation of N-acetyl-S-geranylgeranylcysteine using SAM as methyl donor substrate after 1 hr by fluorometric assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 378.34, ALogP 6.32, HBA 2, HBD 1, PSA 21.26, QED 0.66
Compound (SMILES): CC1(C)CC(CCNc2ccc(Cl)c(Cl)c2)(c2ccccc2)CCO1
InChIKey: ARQQRDFCJSUEJV-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of human recombinant C-terminal His6-tagged ICMT assessed as methylation of N-acetyl-S-geranylgeranylcysteine using SAM as methyl donor substrate after 1 hr by fluorometric assay
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 378.34, ALogP 6.32, HBA 2, HBD 1, PSA 21.26, QED 0.66
Compound (SMILES): Cc1cc(NCCC2(c3ccccc3)CCOC(C)(C)C2)ccc1Cl
InChIKey: BEOHGEYECJBQPN-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of human recombinant C-terminal His6-tagged ICMT assessed as methylation of N-acetyl-S-geranylgeranylcysteine using SAM as methyl donor substrate after 1 hr by fluorometric assay
Measurement: IC50 = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 357.93, ALogP 5.98, HBA 2, HBD 1, PSA 21.26, QED 0.71
Compound (SMILES): Cc1ccc(NCCC2(c3ccccc3)CCOC(C)(C)C2)cc1Cl
InChIKey: DGPAUDJRYGLISJ-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of human recombinant C-terminal His6-tagged ICMT assessed as methylation of N-acetyl-S-geranylgeranylcysteine using SAM as methyl donor substrate after 1 hr by fluorometric assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 357.93, ALogP 5.98, HBA 2, HBD 1, PSA 21.26, QED 0.71
Compound (SMILES): CC1(C)CC(CCNc2ccccc2F)(c2ccccc2)CCO1
InChIKey: NHBCEQGGHZLLPP-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of human recombinant C-terminal His6-tagged ICMT assessed as methylation of N-acetyl-S-geranylgeranylcysteine using SAM as methyl donor substrate after 1 hr by fluorometric assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 327.44, ALogP 5.15, HBA 2, HBD 1, PSA 21.26, QED 0.82
Compound (SMILES): CC1(C)CC(CCNc2cccc(F)c2)(c2ccccc2)CCO1
InChIKey: ICHQTFJZIXMILE-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of human recombinant C-terminal His6-tagged ICMT assessed as methylation of N-acetyl-S-geranylgeranylcysteine using SAM as methyl donor substrate after 1 hr by fluorometric assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 327.44, ALogP 5.15, HBA 2, HBD 1, PSA 21.26, QED 0.82
Compound (SMILES): CC1(C)CC(CCNc2ccc(F)cc2)(c2ccccc2)CCO1
InChIKey: RDNZMRILSDPVSL-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of human recombinant C-terminal His6-tagged ICMT assessed as methylation of N-acetyl-S-geranylgeranylcysteine using SAM as methyl donor substrate after 1 hr by fluorometric assay
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 327.44, ALogP 5.15, HBA 2, HBD 1, PSA 21.26, QED 0.82
Compound (SMILES): Cc1ccc(NCCC2(c3ccccc3)CCOC(C)(C)C2)c(F)c1
InChIKey: NFWPGISCHCCXFX-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of human recombinant C-terminal His6-tagged ICMT assessed as methylation of N-acetyl-S-geranylgeranylcysteine using SAM as methyl donor substrate after 1 hr by fluorometric assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 341.47, ALogP 5.46, HBA 2, HBD 1, PSA 21.26, QED 0.78
Compound (SMILES): COc1ccc(NCCC2(c3ccccc3)CCOC(C)(C)C2)cc1F
InChIKey: PXRYUCCEFJZXKL-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of human recombinant C-terminal His6-tagged ICMT assessed as methylation of N-acetyl-S-geranylgeranylcysteine using SAM as methyl donor substrate after 1 hr by fluorometric assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 357.47, ALogP 5.16, HBA 3, HBD 1, PSA 30.49, QED 0.77
Compound (SMILES): COc1c(F)cc(NCCC2(c3ccccc3)CCOC(C)(C)C2)cc1F
InChIKey: MLSLMDSHOYGVCD-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of human recombinant C-terminal His6-tagged ICMT assessed as methylation of N-acetyl-S-geranylgeranylcysteine using SAM as methyl donor substrate after 1 hr by fluorometric assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 375.46, ALogP 5.3, HBA 3, HBD 1, PSA 30.49, QED 0.74
Compound (SMILES): CC1(C)CC(CCNc2ccc(Cl)c(F)c2)(c2ccccc2)CCO1
InChIKey: GVDDFRANKHNVIL-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of human recombinant C-terminal His6-tagged ICMT assessed as methylation of N-acetyl-S-geranylgeranylcysteine using SAM as methyl donor substrate after 1 hr by fluorometric assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 361.89, ALogP 5.81, HBA 2, HBD 1, PSA 21.26, QED 0.73
Compound (SMILES): CC1(C)CC(CCNc2ccc(F)c(Cl)c2)(c2ccccc2)CCO1
InChIKey: QLTRHKVENUFCAP-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of human recombinant C-terminal His6-tagged ICMT assessed as methylation of N-acetyl-S-geranylgeranylcysteine using SAM as methyl donor substrate after 1 hr by fluorometric assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 361.89, ALogP 5.81, HBA 2, HBD 1, PSA 21.26, QED 0.73
Compound (SMILES): CC1(C)CC(CCNc2cc(Cl)ccc2F)(c2ccccc2)CCO1
InChIKey: OVAWPUAEWGIGKL-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of human recombinant C-terminal His6-tagged ICMT assessed as methylation of N-acetyl-S-geranylgeranylcysteine using SAM as methyl donor substrate after 1 hr by fluorometric assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 361.89, ALogP 5.81, HBA 2, HBD 1, PSA 21.26, QED 0.73
Compound (SMILES): CC1(C)CC(CCNc2cccc(C(F)(F)F)c2)(c2ccccc2)CCO1
InChIKey: KRCDEFBEGWTXIB-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of human recombinant C-terminal His6-tagged ICMT assessed as methylation of N-acetyl-S-geranylgeranylcysteine using SAM as methyl donor substrate after 1 hr by fluorometric assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 377.45, ALogP 6.03, HBA 2, HBD 1, PSA 21.26, QED 0.69
Compound (SMILES): CC1(C)CC(CCNc2cccc([N+](=O)[O-])c2)(c2ccccc2)CCO1
InChIKey: XBQZRCWMRJRSES-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of human recombinant C-terminal His6-tagged ICMT assessed as methylation of N-acetyl-S-geranylgeranylcysteine using SAM as methyl donor substrate after 1 hr by fluorometric assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 354.45, ALogP 4.92, HBA 4, HBD 1, PSA 64.4, QED 0.59
Compound (SMILES): CC1(C)CC(CCNc2ccc([N+](=O)[O-])cc2)(c2ccccc2)CCO1
InChIKey: MRNIYWPXONCHFK-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of human recombinant C-terminal His6-tagged ICMT assessed as methylation of N-acetyl-S-geranylgeranylcysteine using SAM as methyl donor substrate after 1 hr by fluorometric assay
Measurement: IC50 = 682 nM (pChEMBL 6.170000076293945)
Descriptors: MW 354.45, ALogP 4.92, HBA 4, HBD 1, PSA 64.4, QED 0.59
Compound (SMILES): CC1(C)CC(CCNc2ccc(S(N)(=O)=O)cc2)(c2ccccc2)CCO1
InChIKey: ZTSQNKNSRJRIFN-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of human recombinant C-terminal His6-tagged ICMT assessed as methylation of N-acetyl-S-geranylgeranylcysteine using SAM as methyl donor substrate after 1 hr by fluorometric assay
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 388.53, ALogP 3.66, HBA 4, HBD 2, PSA 81.42, QED 0.79
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(NCCC2(c3ccccc3)CCOC(C)(C)C2)c1
InChIKey: WGAOJZNEXJDBEO-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of human recombinant C-terminal His6-tagged ICMT assessed as methylation of N-acetyl-S-geranylgeranylcysteine using SAM as methyl donor substrate after 1 hr by fluorometric assay
Measurement: IC50 = 3830 nM (pChEMBL 5.420000076293945)
Descriptors: MW 416.59, ALogP 4.27, HBA 4, HBD 1, PSA 58.64, QED 0.73
Compound (SMILES): CC(=O)Nc1cccc(NCCC2(c3ccccc3)CCOC(C)(C)C2)c1
InChIKey: ONAJBEIVWPVZQQ-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of human recombinant C-terminal His6-tagged ICMT assessed as methylation of N-acetyl-S-geranylgeranylcysteine using SAM as methyl donor substrate after 1 hr by fluorometric assay
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 366.51, ALogP 4.97, HBA 3, HBD 2, PSA 50.36, QED 0.76
Compound (SMILES): CCOC(=O)c1ccc(NCCC2(c3ccccc3)CCOC(C)(C)C2)cc1
InChIKey: WHPAQTSXYNUXEH-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of human recombinant C-terminal His6-tagged ICMT assessed as methylation of N-acetyl-S-geranylgeranylcysteine using SAM as methyl donor substrate after 1 hr by fluorometric assay
Measurement: IC50 = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 381.52, ALogP 5.19, HBA 4, HBD 1, PSA 47.56, QED 0.67
Compound (SMILES): CC1(C)CC(CCNc2cccc(C(=O)O)c2)(c2ccccc2)CCO1
InChIKey: YZIRKTYWKMFTPL-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of human recombinant C-terminal His6-tagged ICMT assessed as methylation of N-acetyl-S-geranylgeranylcysteine using SAM as methyl donor substrate after 1 hr by fluorometric assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 353.46, ALogP 4.71, HBA 3, HBD 2, PSA 58.56, QED 0.79
Compound (SMILES): COc1cccc(NCCC2(c3ccc(C)cc3)CCOC(C)(C)C2)c1
InChIKey: DDQCUDFFESCURM-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of human recombinant C-terminal His6-tagged ICMT assessed as methylation of N-acetyl-S-geranylgeranylcysteine using SAM as methyl donor substrate after 1 hr by fluorometric assay
Measurement: IC50 = 4190 nM (pChEMBL 5.380000114440918)
Descriptors: MW 353.51, ALogP 5.33, HBA 3, HBD 1, PSA 30.49, QED 0.76
Compound (SMILES): COc1ccc(C2(CCNc3cccc(OC)c3)CCOC(C)(C)C2)cc1
InChIKey: GWTRFVYGSRAMHU-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of human recombinant C-terminal His6-tagged ICMT assessed as methylation of N-acetyl-S-geranylgeranylcysteine using SAM as methyl donor substrate after 1 hr by fluorometric assay
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 369.51, ALogP 5.03, HBA 4, HBD 1, PSA 39.72, QED 0.74
Compound (SMILES): COc1cccc(NCCC2(c3ccc(Cl)cc3)CCOC(C)(C)C2)c1
InChIKey: CKWOITIAHCGAAL-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of human recombinant C-terminal His6-tagged ICMT assessed as methylation of N-acetyl-S-geranylgeranylcysteine using SAM as methyl donor substrate after 1 hr by fluorometric assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 373.92, ALogP 5.68, HBA 3, HBD 1, PSA 30.49, QED 0.71
Compound (SMILES): COc1cccc(NCCC2(c3cccc(Cl)c3)CCOC(C)(C)C2)c1
InChIKey: FKCWGSMKEAULRK-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of human recombinant C-terminal His6-tagged ICMT assessed as methylation of N-acetyl-S-geranylgeranylcysteine using SAM as methyl donor substrate after 1 hr by fluorometric assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 373.92, ALogP 5.68, HBA 3, HBD 1, PSA 30.49, QED 0.71
Compound (SMILES): COc1cccc(NCCC2(c3ccc(F)cc3)CCOC(C)(C)C2)c1
InChIKey: FSVYPXSGQVKMGG-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of human recombinant C-terminal His6-tagged ICMT assessed as methylation of N-acetyl-S-geranylgeranylcysteine using SAM as methyl donor substrate after 1 hr by fluorometric assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 357.47, ALogP 5.16, HBA 3, HBD 1, PSA 30.49, QED 0.77
Compound (SMILES): COc1cccc(NCCC2(c3cccc(F)c3)CCOC(C)(C)C2)c1
InChIKey: NZHDXAPYOUFMIY-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of human recombinant C-terminal His6-tagged ICMT assessed as methylation of N-acetyl-S-geranylgeranylcysteine using SAM as methyl donor substrate after 1 hr by fluorometric assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 357.47, ALogP 5.16, HBA 3, HBD 1, PSA 30.49, QED 0.77
Compound (SMILES): COc1cccc(NCCC2(c3cccs3)CCOC(C)(C)C2)c1
InChIKey: FBMPZZFXBPBSFK-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of human recombinant C-terminal His6-tagged ICMT assessed as methylation of N-acetyl-S-geranylgeranylcysteine using SAM as methyl donor substrate after 1 hr by fluorometric assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 345.51, ALogP 5.09, HBA 4, HBD 1, PSA 30.49, QED 0.79
Compound (SMILES): CC1(C)CC(CCNc2ccccc2)(c2cccs2)CCO1
InChIKey: WPSPLJVSEOCOIW-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of human recombinant C-terminal His6-tagged ICMT assessed as methylation of N-acetyl-S-geranylgeranylcysteine using SAM as methyl donor substrate after 1 hr by fluorometric assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 315.48, ALogP 5.08, HBA 3, HBD 1, PSA 21.26, QED 0.83
Compound (SMILES): CC1(C)CC(CCNc2cccc(Cl)c2)(c2cccs2)CCO1
InChIKey: NCUUPWBPTJPQBM-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of human recombinant C-terminal His6-tagged ICMT assessed as methylation of N-acetyl-S-geranylgeranylcysteine using SAM as methyl donor substrate after 1 hr by fluorometric assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 349.93, ALogP 5.73, HBA 3, HBD 1, PSA 21.26, QED 0.74
Compound (SMILES): Cc1cccc(NCCC2(c3ccccc3)CCOCC2)c1
InChIKey: AFLFALWKVGMABW-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of human recombinant C-terminal His6-tagged ICMT assessed as methylation of N-acetyl-S-geranylgeranylcysteine using SAM as methyl donor substrate after 1 hr by fluorometric assay
Measurement: IC50 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 295.43, ALogP 4.55, HBA 2, HBD 1, PSA 21.26, QED 0.87
Compound (SMILES): COc1cccc(NCCC2(c3ccccc3)CCOCC2)c1
InChIKey: QRQVZVPYNBKTER-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of human recombinant C-terminal His6-tagged ICMT assessed as methylation of N-acetyl-S-geranylgeranylcysteine using SAM as methyl donor substrate after 1 hr by fluorometric assay
Measurement: IC50 = 777 nM (pChEMBL 6.110000133514404)
Descriptors: MW 311.43, ALogP 4.25, HBA 3, HBD 1, PSA 30.49, QED 0.87
Compound (SMILES): Clc1cccc(NCCC2(c3ccccc3)CCOCC2)c1
InChIKey: MZLJAJYVDPXOMZ-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of human recombinant C-terminal His6-tagged ICMT assessed as methylation of N-acetyl-S-geranylgeranylcysteine using SAM as methyl donor substrate after 1 hr by fluorometric assay
Measurement: IC50 = 3830 nM (pChEMBL 5.420000076293945)
Descriptors: MW 315.84, ALogP 4.89, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): Fc1cccc(NCCC2(c3ccccc3)CCOCC2)c1
InChIKey: RMUZPZFWAOUMOK-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of human recombinant C-terminal His6-tagged ICMT assessed as methylation of N-acetyl-S-geranylgeranylcysteine using SAM as methyl donor substrate after 1 hr by fluorometric assay
Measurement: IC50 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 299.39, ALogP 4.38, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): Cc1ccc(NCCC2(c3ccccc3)CCOCC2)cc1Cl
InChIKey: OKZPPYKUQUMKSL-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of human recombinant C-terminal His6-tagged ICMT assessed as methylation of N-acetyl-S-geranylgeranylcysteine using SAM as methyl donor substrate after 1 hr by fluorometric assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 329.87, ALogP 5.2, HBA 2, HBD 1, PSA 21.26, QED 0.81
Compound (SMILES): CC1(C)CC(CCNc2ccccc2)(c2ccccc2)CC(C)(C)O1
InChIKey: ZLFMQBZRZIATAG-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of human recombinant C-terminal His6-tagged ICMT assessed as methylation of N-acetyl-S-geranylgeranylcysteine using SAM as methyl donor substrate after 1 hr by fluorometric assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 337.51, ALogP 5.79, HBA 2, HBD 1, PSA 21.26, QED 0.74
Compound (SMILES): COc1ccnc(CSC)c1
InChIKey: RNNQKEBHFREBQS-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS assessed as inhibition of [3H]L-arginine to [3H]L-citrulline conversion by scintillation counting
Measurement: IC50 = 154.88 nM (pChEMBL 6.809999942779541)
Descriptors: MW 169.25, ALogP 1.95, HBA 3, HBD 0, PSA 22.12, QED 0.69
Compound (SMILES): COc1cnc(CSC)cc1OC
InChIKey: IRHJIKNWYWYPQQ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS assessed as inhibition of [3H]L-arginine to [3H]L-citrulline conversion by scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 199.28, ALogP 1.96, HBA 4, HBD 0, PSA 31.35, QED 0.74
Compound (SMILES): COc1ccnc(CSC)c1OC
InChIKey: KRXULBYKKCMJCN-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS assessed as inhibition of [3H]L-arginine to [3H]L-citrulline conversion by scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 199.28, ALogP 1.96, HBA 4, HBD 0, PSA 31.35, QED 0.74
Compound (SMILES): COc1ccnc(CCc2nc3cc(Br)cnc3[nH]2)c1
InChIKey: NCNCDRDHFQNSFX-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS assessed as inhibition of [3H]L-arginine to [3H]L-citrulline conversion by scintillation counting
Measurement: IC50 = 186.21 nM (pChEMBL 6.730000019073486)
Descriptors: MW 333.19, ALogP 2.91, HBA 4, HBD 1, PSA 63.69, QED 0.8
Compound (SMILES): COc1ccnc(CCc2nc3ccc(OC)nc3[nH]2)c1
InChIKey: POSBZSBKZBXTNF-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS assessed as inhibition of [3H]L-arginine to [3H]L-citrulline conversion by scintillation counting
Measurement: IC50 = 380.19 nM (pChEMBL 6.420000076293945)
Descriptors: MW 284.32, ALogP 2.16, HBA 5, HBD 1, PSA 72.92, QED 0.78
Compound (SMILES): COc1ccnc(CCc2nc3c(C)ccnc3[nH]2)c1
InChIKey: UFFMLXIMOZMLNJ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS assessed as inhibition of [3H]L-arginine to [3H]L-citrulline conversion by scintillation counting
Measurement: IC50 = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 268.32, ALogP 2.46, HBA 4, HBD 1, PSA 63.69, QED 0.79
Compound (SMILES): COc1ccnc(CCc2nc3c(C)cc(C)nc3[nH]2)c1
InChIKey: WTIYHTZINRBDAQ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS assessed as inhibition of [3H]L-arginine to [3H]L-citrulline conversion by scintillation counting
Measurement: IC50 = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 282.35, ALogP 2.76, HBA 4, HBD 1, PSA 63.69, QED 0.8
Compound (SMILES): COc1ccnc(CCc2nc3c(OC)ccnc3[nH]2)c1
InChIKey: CGHCMKDMEHMAFF-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS assessed as inhibition of [3H]L-arginine to [3H]L-citrulline conversion by scintillation counting
Measurement: IC50 = 776.25 nM (pChEMBL 6.110000133514404)
Descriptors: MW 284.32, ALogP 2.16, HBA 5, HBD 1, PSA 72.92, QED 0.78
Compound (SMILES): COCCOc1ccnc2[nH]c(CCc3cc(OC)ccn3)nc12
InChIKey: CCICVMYDLWZHRU-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS assessed as inhibition of [3H]L-arginine to [3H]L-citrulline conversion by scintillation counting
Measurement: IC50 = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 328.37, ALogP 2.17, HBA 6, HBD 1, PSA 82.15, QED 0.64
Compound (SMILES): COc1ccnc(CCc2nc3c(OCCc4ccccc4)ccnc3[nH]2)c1
InChIKey: QNXDIRKAMJNSMJ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS assessed as inhibition of [3H]L-arginine to [3H]L-citrulline conversion by scintillation counting
Measurement: IC50 = 724.44 nM (pChEMBL 6.139999866485596)
Descriptors: MW 374.44, ALogP 3.77, HBA 5, HBD 1, PSA 72.92, QED 0.51
Compound (SMILES): CCCCc1cnc2[nH]c(CCc3cc(OC)ccn3)nc2c1
InChIKey: XKSZROQVGSPHQO-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS assessed as inhibition of [3H]L-arginine to [3H]L-citrulline conversion by scintillation counting
Measurement: IC50 = 54.95 nM (pChEMBL 7.260000228881836)
Descriptors: MW 310.4, ALogP 3.49, HBA 4, HBD 1, PSA 63.69, QED 0.73
Compound (SMILES): COc1ccnc(CCc2nc3cc(-c4ccccc4)cnc3[nH]2)c1
InChIKey: RQQOXRLDELSYCF-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS assessed as inhibition of [3H]L-arginine to [3H]L-citrulline conversion by scintillation counting
Measurement: IC50 = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 330.39, ALogP 3.81, HBA 4, HBD 1, PSA 63.69, QED 0.6
Compound (SMILES): CCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)CN(C(=O)[C@@H](N)CCCNC(=N)N)CCCCNC(=O)NCCCCN(CC(N)=O)C(=O)[C@H](CCC(C)C)NC(=O)[C@H](CN)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: FMHXLCXFLHDZDR-JPRYDEJLSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt using RPRTSSF peptide and [gamma32]ATP by cell-free radioactive assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 1087.34
Compound (SMILES): CCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)CN(C(=O)[C@@H](N)CCCNC(=N)N)CCCCCCNC(=O)NCCCCN(CC(N)=O)C(=O)[C@H](CCC(C)C)NC(=O)[C@H](CN)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: QRRQLGCBOLKPGK-UNHORJANSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt using RPRTSSF peptide and [gamma32]ATP by cell-free radioactive assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 1115.4
Compound (SMILES): CCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)CN(C(=O)[C@@H](N)CCCNC(=N)N)CCNC(=O)NCCCCCCN(CC(N)=O)C(=O)[C@H](CCC(C)C)NC(=O)[C@H](CN)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: GJSQHTNAEWBDJM-JPRYDEJLSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt using RPRTSSF peptide and [gamma32]ATP by cell-free radioactive assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 1087.34
Compound (SMILES): CCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)CN(C(=O)[C@@H](N)CCCNC(=N)N)CCCNC(=O)NCCCCCCN(CC(N)=O)C(=O)[C@H](CCC(C)C)NC(=O)[C@H](CN)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: UDXPDRFDNYPOKG-BGBFCPIGSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt using RPRTSSF peptide and [gamma32]ATP by cell-free radioactive assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 1101.37
Compound (SMILES): COc1ccc(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIKey: ZLMDMGVNLQHTAU-QMTYFTJSSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of recombinant CETP (unknown origin) assessed as inhibition of transfer of [3H]cholesteryl oleate or [3H]triolein between exogenous [3H]LDL in 95% human serum by liquid scintillation analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 619.52, ALogP 9.62, HBA 3, HBD 0, PSA 38.77, QED 0.26
Compound (SMILES): CN(C)CCn1c(CC(C)(C)C)nc2cc(S(=O)(=O)CC(C)(C)O)ccc21
InChIKey: NDEMQGYBACSASX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cells assessed as inhibition forskolin-induced cAMP release
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 395.57, ALogP 2.73, HBA 6, HBD 1, PSA 75.43, QED 0.78
Compound (SMILES): CC(C)S(=O)(=O)c1ccc2c(c1)nc(CC(C)(C)C)n2CC1CC1
InChIKey: QOIHZTWJPUIHKH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cells assessed as inhibition forskolin-induced cAMP release
Measurement: EC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 348.51, ALogP 4.22, HBA 4, HBD 0, PSA 51.96, QED 0.81
Compound (SMILES): CC(C)(C)Cc1nc2cc(S(=O)(=O)C(C)(C)C)ccc2n1CC1CC1
InChIKey: VZYMPHDRTDMUCF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cells assessed as inhibition forskolin-induced cAMP release
Measurement: EC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 362.54, ALogP 4.61, HBA 4, HBD 0, PSA 51.96, QED 0.8
Compound (SMILES): CCN(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCOCCc1ccccc1
InChIKey: UBQPAESFNPFFSQ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human adrenergic beta2 receptor expressed in H292 cells assessed as intracellular cAMP accumulation after 1 hr
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 457.6, ALogP 2.93, HBA 6, HBD 3, PSA 94.66, QED 0.34
Compound (SMILES): CCCN(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCOCCc1ccccc1
InChIKey: SEVGGLORRBRKBR-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human adrenergic beta2 receptor expressed in H292 cells assessed as intracellular cAMP accumulation after 1 hr
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 471.62, ALogP 3.32, HBA 6, HBD 3, PSA 94.66, QED 0.31
Compound (SMILES): CC(C)N(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCOCCc1ccccc1
InChIKey: BKUBTORKXDPOIU-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human adrenergic beta2 receptor expressed in H292 cells assessed as intracellular cAMP accumulation after 1 hr
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 471.62, ALogP 3.31, HBA 6, HBD 3, PSA 94.66, QED 0.33
Compound (SMILES): CCCCN(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCOCCc1ccccc1
InChIKey: HYUZZQZAVMPKLP-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human adrenergic beta2 receptor expressed in H292 cells assessed as intracellular cAMP accumulation after 1 hr
Measurement: EC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 485.65, ALogP 3.71, HBA 6, HBD 3, PSA 94.66, QED 0.29
Compound (SMILES): CCCCN(CCNC[C@H](O)c1ccc(O)c2[nH]c(=O)sc12)C(=O)CCOCCc1ccccc1
InChIKey: SEPMRQHFLHXBBG-QFIPXVFZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human adrenergic beta2 receptor expressed in H292 cells assessed as intracellular cAMP accumulation after 1 hr
Measurement: EC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 501.65, ALogP 3.2, HBA 7, HBD 4, PSA 114.89, QED 0.24
Compound (SMILES): CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)Cc2ccccn2)c(=O)n(-c2ccccc2)c(=O)n3Cc2c(F)cccc2F)cc1
InChIKey: WOBBSLQAZDOKIQ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in CHO cells assessed as inhibition of GnRH-induced arachidonic acid release using [5,6,8,9,11,12,14,15-3H]arachidonic acid preincubated for 15 mins measured after 45 mins by scintillation counting
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 668.73, ALogP 5.92, HBA 9, HBD 2, PSA 110.49, QED 0.18
Compound (SMILES): CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)Cc2cccnc2)c(=O)n(-c2ccccc2)c(=O)n3Cc2c(F)cccc2F)cc1
InChIKey: WZCBXBZTJJQFLE-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]leuprorelin from recombinant human GnRH receptor expressed in CHO cells after 60 mins by X-ray counter
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 668.73, ALogP 5.92, HBA 9, HBD 2, PSA 110.49, QED 0.18
Compound (SMILES): CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)CCc2ccccn2)c(=O)n(-c2ccccc2)c(=O)n3Cc2c(F)cccc2F)cc1
InChIKey: AAAOTGDHZDZLFN-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in CHO cells assessed as inhibition of GnRH-induced arachidonic acid release using [5,6,8,9,11,12,14,15-3H]arachidonic acid preincubated for 15 mins measured after 45 mins by scintillation counting
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 682.75, ALogP 5.96, HBA 9, HBD 2, PSA 110.49, QED 0.16
Compound (SMILES): CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)Cc2cccc(CO)n2)c(=O)n(-c2ccccc2)c(=O)n3Cc2c(F)cccc2F)cc1
InChIKey: ZACNLCHZFCZBLK-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in CHO cells assessed as inhibition of GnRH-induced arachidonic acid release using [5,6,8,9,11,12,14,15-3H]arachidonic acid preincubated for 15 mins measured after 45 mins by scintillation counting
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 698.75, ALogP 5.41, HBA 10, HBD 3, PSA 130.72, QED 0.15
Compound (SMILES): CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)CCn2ccnn2)c(=O)n(-c2ccccc2)c(=O)n3Cc2c(F)cccc2F)cc1
InChIKey: VNISZKLRKNEAMG-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]leuprorelin from recombinant human GnRH receptor expressed in CHO cells after 60 mins by X-ray counter
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 672.72, ALogP 4.61, HBA 11, HBD 2, PSA 128.31, QED 0.19
Compound (SMILES): CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)CCN2CCCC2=O)c(=O)n(-c2ccccc2)c(=O)n3Cc2c(F)cccc2F)cc1
InChIKey: ZBZJWZAAYHXCAJ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in CHO cells assessed as inhibition of GnRH-induced arachidonic acid release using [5,6,8,9,11,12,14,15-3H]arachidonic acid preincubated for 15 mins measured after 45 mins by scintillation counting
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 688.76, ALogP 4.94, HBA 9, HBD 2, PSA 117.91, QED 0.19
Compound (SMILES): CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)CCN(C)S(C)(=O)=O)c(=O)n(-c2ccccc2)c(=O)n3Cc2c(F)cccc2F)cc1
InChIKey: AUWKQEMLKLOMEF-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in CHO cells assessed as inhibition of GnRH-induced arachidonic acid release using [5,6,8,9,11,12,14,15-3H]arachidonic acid preincubated for 15 mins measured after 45 mins by scintillation counting
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 712.8, ALogP 4.21, HBA 10, HBD 2, PSA 134.98, QED 0.19
Compound (SMILES): COCCN(C)Cc1c(-c2ccc(NC(=O)NOC)cc2)sc2c1c(=O)n(-c1ccccc1)c(=O)n2Cc1c(F)cccc1F
InChIKey: KQQDOLKHWXDVHM-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in CHO cells assessed as inhibition of GnRH-induced arachidonic acid release using [5,6,8,9,11,12,14,15-3H]arachidonic acid preincubated for 15 mins measured after 45 mins by scintillation counting in presence of 40% fetal bovine serum
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 635.69, ALogP 4.97, HBA 9, HBD 2, PSA 106.83, QED 0.2
Compound (SMILES): COCCN(C)Cc1c(-c2ccc(NC(=O)NOC)cc2)sc2c1c(=O)n(CCOC)c(=O)n2Cc1c(F)cccc1F
InChIKey: QRTSHMJMRAGQCG-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in CHO cells assessed as inhibition of GnRH-induced arachidonic acid release using [5,6,8,9,11,12,14,15-3H]arachidonic acid preincubated for 15 mins measured after 45 mins by scintillation counting
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 617.68, ALogP 3.63, HBA 10, HBD 2, PSA 116.06, QED 0.22
Compound (SMILES): CCOCCn1c(=O)c2c(CN(C)CCOC)c(-c3ccc(NC(=O)NOC)cc3)sc2n(Cc2c(F)cccc2F)c1=O
InChIKey: GRKANJRMMDQVRY-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in CHO cells assessed as inhibition of GnRH-induced arachidonic acid release using [5,6,8,9,11,12,14,15-3H]arachidonic acid preincubated for 15 mins measured after 45 mins by scintillation counting
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 631.7, ALogP 4.02, HBA 10, HBD 2, PSA 116.06, QED 0.16
Compound (SMILES): O=C(O)c1cc(-c2ccc(C3CCNCC3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIKey: FOECKIWHCOYYFL-UHFFFAOYSA-N
Target: Uncharacterized protein (SINGLE PROTEIN), Pan troglodytes
UniProt: A0A2J8P2M1
Assay: Antagonist activity against chimpanzee GPR105 expressed in stable HEK cells co-expressing chimeric G-protein Gqi5 assessed as inhibition of UDP-glucose-induced Ca2+ signaling response incubated for 20 mins by FLIPR assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 475.51, ALogP 7.36, HBA 2, HBD 2, PSA 49.33, QED 0.32
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)N1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIKey: DQXUHFMXKZHONA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 467.71, ALogP 5.8, HBA 3, HBD 1, PSA 48.47, QED 0.61
Compound (SMILES): CC(C)(C)c1cc(NC(=O)N2CCCN(c3ncc(C(F)(F)F)cc3Cl)CC2)no1
InChIKey: PJGWQIVSEWHFPX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 445.87, ALogP 4.78, HBA 5, HBD 1, PSA 74.5, QED 0.72
Compound (SMILES): Cn1nc(C(C)(C)C)cc1NC(=O)N1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIKey: KPWLYWKBUXHGSM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 458.92, ALogP 4.53, HBA 5, HBD 1, PSA 66.29, QED 0.72
Compound (SMILES): CC(C)(C)c1csc(NC(=O)N2CCCN(c3ncc(C(F)(F)F)cc3Cl)CC2)n1
InChIKey: HXUSMOHBIOMQPU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 461.94, ALogP 5.25, HBA 5, HBD 1, PSA 61.36, QED 0.66
Compound (SMILES): FC(F)(F)c1cnc(N2CCCN(c3nc(-c4ccccc4)ns3)CC2)c(Cl)c1
InChIKey: YCGIWJRYJOUYKM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 439.89, ALogP 4.99, HBA 6, HBD 0, PSA 45.15, QED 0.58
Compound (SMILES): CCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNCCNC(=O)NCCN(CC(N)=O)C(=O)[C@H](CCC(C)C)NC(=O)[C@H](CN)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: IPEXUCDGWVQBCR-IIZANFQQSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt using RPRTSSF peptide and [gamma32]ATP by cell-free radioactive assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 875.05, ALogP -3.97, HBA 12, HBD 14, PSA 370.21, QED 0.05
Compound (SMILES): CCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNCCCNC(=O)NCCN(CC(N)=O)C(=O)[C@H](CCC(C)C)NC(=O)[C@H](CN)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: UJULOQPSOFYLBH-QKUYTOGTSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt using RPRTSSF peptide and [gamma32]ATP by cell-free radioactive assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 889.07, ALogP -3.58, HBA 12, HBD 14, PSA 370.21, QED 0.05
Compound (SMILES): COc1cccc(NCCC2(c3ccccc3)CC(C)(C)OC(C)(C)C2)c1
InChIKey: AGLCGCXQQDBYKJ-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of human recombinant C-terminal His6-tagged ICMT assessed as methylation of N-acetyl-S-geranylgeranylcysteine using SAM as methyl donor substrate after 1 hr by fluorometric assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 367.53, ALogP 5.8, HBA 3, HBD 1, PSA 30.49, QED 0.7
Compound (SMILES): CC1(C)CC(CCN(c2cccc(Cl)c2)c2cccc(Cl)c2)(c2ccccc2)CC(C)(C)O1
InChIKey: BOYMNSHJFGFXFC-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of human recombinant C-terminal His6-tagged ICMT assessed as methylation of N-acetyl-S-geranylgeranylcysteine using SAM as methyl donor substrate after 1 hr by fluorometric assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 482.5, ALogP 8.83, HBA 2, HBD 0, PSA 12.47, QED 0.35
Compound (SMILES): CC1(C)CC(CCNc2ccccc2)(c2ccccc2)CC(C)(C)S1
InChIKey: RCNXGLFAUSLQBY-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of human recombinant C-terminal His6-tagged ICMT assessed as methylation of N-acetyl-S-geranylgeranylcysteine using SAM as methyl donor substrate after 1 hr by fluorometric assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 353.58, ALogP 6.51, HBA 2, HBD 1, PSA 12.03, QED 0.66
Compound (SMILES): COc1cccc(NCCC2(c3ccccc3)CC(C)(C)SC(C)(C)C2)c1
InChIKey: REMYTDDYDCBLCP-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of human recombinant C-terminal His6-tagged ICMT assessed as methylation of N-acetyl-S-geranylgeranylcysteine using SAM as methyl donor substrate after 1 hr by fluorometric assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 383.6, ALogP 6.52, HBA 3, HBD 1, PSA 21.26, QED 0.61
Compound (SMILES): CC1(C)CC(CCNc2cccc(Cl)c2)(c2ccccc2)CC(C)(C)S1
InChIKey: XDZIFXRLJFPNPG-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of human recombinant C-terminal His6-tagged ICMT assessed as methylation of N-acetyl-S-geranylgeranylcysteine using SAM as methyl donor substrate after 1 hr by fluorometric assay
Measurement: IC50 = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 388.02, ALogP 7.16, HBA 2, HBD 1, PSA 12.03, QED 0.58
Compound (SMILES): COc1cccc(NCCC2(c3ccccc3)CC(C)(C)NC(C)(C)C2)c1
InChIKey: LEAZATVHWSJCHL-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of human recombinant C-terminal His6-tagged ICMT assessed as methylation of N-acetyl-S-geranylgeranylcysteine using SAM as methyl donor substrate after 1 hr by fluorometric assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 366.55, ALogP 5.38, HBA 3, HBD 2, PSA 33.29, QED 0.72
Compound (SMILES): CC1(C)CC(CCNc2cccc(Cl)c2)(c2ccccc2)CC(C)(C)N1
InChIKey: PEELMLVGDREGLX-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of human recombinant C-terminal His6-tagged ICMT assessed as methylation of N-acetyl-S-geranylgeranylcysteine using SAM as methyl donor substrate after 1 hr by fluorometric assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 370.97, ALogP 6.02, HBA 2, HBD 2, PSA 24.06, QED 0.67
Compound (SMILES): CC1(C)CC(CCNc2cccc(F)c2)(c2ccccc2)CC(C)(C)N1
InChIKey: SFZKVBDIDHPWLQ-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of human recombinant C-terminal His6-tagged ICMT assessed as methylation of N-acetyl-S-geranylgeranylcysteine using SAM as methyl donor substrate after 1 hr by fluorometric assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 354.51, ALogP 5.51, HBA 2, HBD 2, PSA 24.06, QED 0.74
Compound (SMILES): Cc1ccc(NCCC2(c3ccccc3)CC(C)(C)NC(C)(C)C2)cc1Cl
InChIKey: OPWZGZMGLSSHRQ-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of human recombinant C-terminal His6-tagged ICMT assessed as methylation of N-acetyl-S-geranylgeranylcysteine using SAM as methyl donor substrate after 1 hr by fluorometric assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 385, ALogP 6.33, HBA 2, HBD 2, PSA 24.06, QED 0.63
Compound (SMILES): COc1cccc(NCC[C@]2(c3ccccc3)CCOC(C)(C)C2)c1
InChIKey: DMMQLOOWARMXLU-QFIPXVFZSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of human recombinant C-terminal His6-tagged ICMT assessed as methylation of N-acetyl-S-geranylgeranylcysteine using SAM as methyl donor substrate after 1 hr by fluorometric assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 339.48, ALogP 5.02, HBA 3, HBD 1, PSA 30.49, QED 0.8
Compound (SMILES): COc1cccc(NCC[C@@]2(c3ccccc3)CCOC(C)(C)C2)c1
InChIKey: DMMQLOOWARMXLU-JOCHJYFZSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of human recombinant C-terminal His6-tagged ICMT assessed as methylation of N-acetyl-S-geranylgeranylcysteine using SAM as methyl donor substrate after 1 hr by fluorometric assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 339.48, ALogP 5.02, HBA 3, HBD 1, PSA 30.49, QED 0.8
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@H](C)COC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
InChIKey: ZXIYCLHOVYOSDQ-FKBDDQMTSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in HEK-293-EBNA cell membranes after 90 mins by scintillation counting
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 701.03, ALogP 7.58, HBA 6, HBD 4, PSA 125.63, QED 0.03
Compound (SMILES): C#CCCCC(=O)OC[C@@H](C)NC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChIKey: CMNGMIJTLSOYJY-YNBBOVHRSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in HEK-293-EBNA cell membranes after 90 mins by scintillation counting
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 455.68, ALogP 6.98, HBA 3, HBD 1, PSA 55.4, QED 0.09
Compound (SMILES): C#CCCCC(=O)N[C@@H](Cc1ccc(C(=O)c2ccccc2)cc1)C(=O)OC[C@@H](C)NC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChIKey: UXURBARGIFREAQ-XHSRFYJISA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in HEK-293-EBNA cell membranes after 90 mins by scintillation counting
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 706.97, ALogP 8.94, HBA 5, HBD 2, PSA 101.57, QED 0.03
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(CO)COC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
InChIKey: IJVYLKLATYSWHG-CHDWYJDFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in HEK-293-EBNA cell membranes after 90 mins by scintillation counting
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 718.01, ALogP 6.98, HBA 8, HBD 4, PSA 143.06, QED 0.03
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCOC(CO)COC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
InChIKey: WECZZLGHVJQSIA-DOYPJHNISA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in HEK-293-EBNA cell membranes after 90 mins by scintillation counting
Measurement: Ki = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 704.03, ALogP 7.46, HBA 7, HBD 4, PSA 125.99, QED 0.03