lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(Cl)ccc(S(=O)(=O)N(C)CCC(=O)N(C)Cc2ccc(C3=NCCN3)cc2)c1Cl
InChIKey: LVSVBFYPWNCMMM-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]des-Arg10-KD from human recombinant B1 receptor expressed in HEK293 cells by liquid scintillation counter
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 497.45, ALogP 3.32, HBA 5, HBD 1, PSA 82.08, QED 0.61
Compound (SMILES): Cc1c(Cl)ccc(S(=O)(=O)N(C)CCOCC(=O)N(C)Cc2ccc(C3=NCCN3)cc2)c1Cl
InChIKey: IOZWNCSTDKYYGK-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]des-Arg10-KD from human recombinant B1 receptor expressed in HEK293 cells by liquid scintillation counter
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 527.47, ALogP 2.95, HBA 6, HBD 1, PSA 91.31, QED 0.48
Compound (SMILES): Cc1c(Cl)ccc(S(=O)(=O)N(C)C/C=C/C(=O)N(C)Cc2ccc(C3=NCCN3)cc2)c1Cl
InChIKey: BJHLXUFUYYMYHT-SNAWJCMRSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]des-Arg10-KD from human recombinant B1 receptor expressed in HEK293 cells by liquid scintillation counter
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 509.46, ALogP 3.49, HBA 5, HBD 1, PSA 82.08, QED 0.55
Compound (SMILES): Cc1ccc(C(=O)Oc2cc(C)ccc2C(C)C)cc1
InChIKey: CCDYBYFSVMDKQZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Inhibition of rat TRPM8 expressed in HEK293 cells assessed as reduction in 20 uM menthol-stimulated increase in intracellular Ca2+ levels
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 268.36, ALogP 4.65, HBA 2, HBD 0, PSA 26.3, QED 0.6
Compound (SMILES): Cc1ccc(C(C)C)c(OC(=O)c2ccc(C(C)(C)C)cc2)c1
InChIKey: OTGLWEZBFFJBJV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Inhibition of rat TRPM8 expressed in HEK293 cells assessed as reduction in 20 uM menthol-stimulated increase in intracellular Ca2+ levels
Measurement: IC50 = 57800 nM (pChEMBL 4.239999771118164)
Descriptors: MW 310.44, ALogP 5.64, HBA 2, HBD 0, PSA 26.3, QED 0.54
Compound (SMILES): Cc1ccc(C(C)C)c(OC(=O)c2ccc(-c3ccccc3)cc2)c1
InChIKey: WIZVKNOUIYOAEW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Inhibition of rat TRPM8 expressed in HEK293 cells assessed as reduction in 20 uM menthol-stimulated increase in intracellular Ca2+ levels
Measurement: IC50 = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 330.43, ALogP 6, HBA 2, HBD 0, PSA 26.3, QED 0.43
Compound (SMILES): COc1ccc(C(=O)Oc2cc(C)ccc2C(C)C)cc1
InChIKey: BYMCYKLCFBEJPT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Inhibition of rat TRPM8 expressed in HEK293 cells assessed as reduction in 20 uM menthol-stimulated increase in intracellular Ca2+ levels
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 284.36, ALogP 4.35, HBA 3, HBD 0, PSA 35.53, QED 0.62
Compound (SMILES): Cc1ccc(C(C)C)c(OC(=O)Cc2ccc(-c3ccccc3)cc2)c1
InChIKey: UVKAFUXESPFILP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Inhibition of rat TRPM8 expressed in HEK293 cells assessed as reduction in 20 uM menthol-stimulated increase in intracellular Ca2+ levels
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 344.45, ALogP 5.93, HBA 2, HBD 0, PSA 26.3, QED 0.42
Compound (SMILES): Cc1ccc(C(C)C)c(C(=O)Oc2ccc(C(C)(C)C)cc2)c1
InChIKey: WAZLTPIODCGRTJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Inhibition of rat TRPM8 expressed in HEK293 cells assessed as reduction in 20 uM menthol-stimulated increase in intracellular Ca2+ levels
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 310.44, ALogP 5.64, HBA 2, HBD 0, PSA 26.3, QED 0.54
Compound (SMILES): Cc1ccc(C(C)C)c(C(=O)Oc2ccc(-c3ccccc3)cc2)c1
InChIKey: YMDHPGJFGIJMTH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Inhibition of rat TRPM8 expressed in HEK293 cells assessed as reduction in 20 uM menthol-stimulated increase in intracellular Ca2+ levels
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.43, ALogP 6, HBA 2, HBD 0, PSA 26.3, QED 0.43
Compound (SMILES): Cc1ccc(C(C)C)c(C(=O)Oc2ccc(Cl)cc2)c1
InChIKey: HOUNKQLDMFHDAI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Inhibition of rat TRPM8 expressed in HEK293 cells assessed as reduction in 20 uM menthol-stimulated increase in intracellular Ca2+ levels
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 288.77, ALogP 4.99, HBA 2, HBD 0, PSA 26.3, QED 0.59
Compound (SMILES): COc1ccc(OC(=O)c2cc(C)ccc2C(C)C)cc1
InChIKey: CDHHQZKSDNDLKY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Inhibition of rat TRPM8 expressed in HEK293 cells assessed as reduction in 20 uM menthol-stimulated increase in intracellular Ca2+ levels
Measurement: IC50 = 77400 nM (pChEMBL 4.110000133514404)
Descriptors: MW 284.36, ALogP 4.35, HBA 3, HBD 0, PSA 35.53, QED 0.62
Compound (SMILES): Cc1ccc(C(C)C)c(C(=O)Nc2ccc(C(C)(C)C)cc2)c1
InChIKey: YNRVLEWFYBKYND-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Inhibition of rat TRPM8 expressed in HEK293 cells assessed as reduction in 20 uM menthol-stimulated increase in intracellular Ca2+ levels
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 309.45, ALogP 5.67, HBA 1, HBD 1, PSA 29.1, QED 0.78
Compound (SMILES): Cc1ccc(C(C)C)c(C(=O)Nc2ccc(C(F)(F)F)cc2)c1
InChIKey: XBLDZBGXKHILRM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Inhibition of rat TRPM8 expressed in HEK293 cells assessed as reduction in 20 uM menthol-stimulated increase in intracellular Ca2+ levels
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 321.34, ALogP 5.39, HBA 1, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): Cc1ccc(C(C)C)c(C(=O)Nc2ccc(-c3ccccc3)cc2)c1
InChIKey: AMRILNBNWHWGEX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Inhibition of rat TRPM8 expressed in HEK293 cells assessed as reduction in 20 uM menthol-stimulated increase in intracellular Ca2+ levels
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 329.44, ALogP 6.04, HBA 1, HBD 1, PSA 29.1, QED 0.62
Compound (SMILES): Cc1ccc(C(C)C)c(C(=O)Nc2ccc(Cl)cc2)c1
InChIKey: IKKLNZUWXBOJSQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Inhibition of rat TRPM8 expressed in HEK293 cells assessed as reduction in 20 uM menthol-stimulated increase in intracellular Ca2+ levels
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 287.79, ALogP 5.02, HBA 1, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): COc1ccc(NC(=O)c2cc(C)ccc2C(C)C)cc1
InChIKey: MBOVOFKXQJOBFR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Inhibition of rat TRPM8 expressed in HEK293 cells assessed as reduction in 20 uM menthol-stimulated increase in intracellular Ca2+ levels
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 283.37, ALogP 4.38, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): Cc1ccc(C(C)C)c(C(=O)NCCc2ccccc2)c1
InChIKey: DWLZUEABXCINMW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Inhibition of rat TRPM8 expressed in HEK293 cells assessed as reduction in 20 uM menthol-stimulated increase in intracellular Ca2+ levels
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 281.4, ALogP 4.09, HBA 1, HBD 1, PSA 29.1, QED 0.88
Compound (SMILES): Cc1ccc(C(C)C)c(C(=O)NCCc2c[nH]c3ccc(OCc4ccccc4)cc23)c1
InChIKey: HEOJQNBCCBBALV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Inhibition of rat TRPM8 expressed in HEK293 cells assessed as reduction in 20 uM menthol-stimulated increase in intracellular Ca2+ levels
Measurement: IC50 = 61400 nM (pChEMBL 4.210000038146973)
Descriptors: MW 426.56, ALogP 6.15, HBA 2, HBD 2, PSA 54.12, QED 0.35
Compound (SMILES): Cc1ccc(C(C)C)c(NC(=O)c2ccc(C(C)(C)C)cc2)c1
InChIKey: AIIGOAAEZWEFDE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Inhibition of rat TRPM8 expressed in HEK293 cells assessed as reduction in 20 uM menthol-stimulated increase in intracellular Ca2+ levels
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 309.45, ALogP 5.67, HBA 1, HBD 1, PSA 29.1, QED 0.78
Compound (SMILES): Cc1ccc(C(C)C)c(NC(=O)c2ccc(-c3ccccc3)cc2)c1
InChIKey: BZBMRBZWKDGVMC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Inhibition of rat TRPM8 expressed in HEK293 cells assessed as reduction in 20 uM menthol-stimulated increase in intracellular Ca2+ levels
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 329.44, ALogP 6.04, HBA 1, HBD 1, PSA 29.1, QED 0.62
Compound (SMILES): COc1ccc(C(=O)Nc2cc(C)ccc2C(C)C)cc1
InChIKey: KNDUUHNLSWMSMN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Inhibition of rat TRPM8 expressed in HEK293 cells assessed as reduction in 20 uM menthol-stimulated increase in intracellular Ca2+ levels
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 283.37, ALogP 4.38, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): Cc1ccc(C(C)C)c(NC(=O)Cc2ccc(-c3ccccc3)cc2)c1
InChIKey: AZARWECNNYYDFC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Inhibition of rat TRPM8 expressed in HEK293 cells assessed as reduction in 20 uM menthol-stimulated increase in intracellular Ca2+ levels
Measurement: IC50 = 78300 nM (pChEMBL 4.110000133514404)
Descriptors: MW 343.47, ALogP 5.97, HBA 1, HBD 1, PSA 29.1, QED 0.61
Compound (SMILES): Cc1ccc(C(C)C)c(NC(=O)Cc2cccc(I)c2)c1
InChIKey: NKWTYBZULRBRMJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Inhibition of rat TRPM8 expressed in HEK293 cells assessed as reduction in 20 uM menthol-stimulated increase in intracellular Ca2+ levels
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 393.27, ALogP 4.9, HBA 1, HBD 1, PSA 29.1, QED 0.74
Compound (SMILES): Cc1ccc(C(C)C)c(NC(=O)CCCCCCCc2ccccc2)c1
InChIKey: ZIJWWPDYSCPZJK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Inhibition of rat TRPM8 expressed in HEK293 cells assessed as reduction in 20 uM menthol-stimulated increase in intracellular Ca2+ levels
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 351.53, ALogP 6.64, HBA 1, HBD 1, PSA 29.1, QED 0.48
Compound (SMILES): Cc1ccc(C(C)C)c(NC(=O)Oc2ccc(C(C)(C)C)cc2)c1
InChIKey: NIOHQJNSDDFDMZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Inhibition of rat TRPM8 expressed in HEK293 cells assessed as reduction in 20 uM menthol-stimulated increase in intracellular Ca2+ levels
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 325.45, ALogP 6.03, HBA 2, HBD 1, PSA 38.33, QED 0.75
Compound (SMILES): Cc1ccc(C(C)C)c(NC(=O)Oc2ccc(C(F)(F)F)cc2)c1
InChIKey: XUHFEFZADOSUTQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Inhibition of rat TRPM8 expressed in HEK293 cells assessed as reduction in 20 uM menthol-stimulated increase in intracellular Ca2+ levels
Measurement: IC50 = 73700 nM (pChEMBL 4.130000114440918)
Descriptors: MW 337.34, ALogP 5.75, HBA 2, HBD 1, PSA 38.33, QED 0.77
Compound (SMILES): Cc1ccc(C(C)C)c(NC(=O)Oc2cccc(-c3ccccc3)c2)c1
InChIKey: QSXJGKLIFCEOSQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Inhibition of rat TRPM8 expressed in HEK293 cells assessed as reduction in 20 uM menthol-stimulated increase in intracellular Ca2+ levels
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 345.44, ALogP 6.4, HBA 2, HBD 1, PSA 38.33, QED 0.59
Compound (SMILES): Cc1ccc(C(C)C)c(NC(=O)Oc2ccc(-c3ccccc3)cc2)c1
InChIKey: PMSONNCQMRASIR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Inhibition of rat TRPM8 expressed in HEK293 cells assessed as reduction in 20 uM menthol-stimulated increase in intracellular Ca2+ levels
Measurement: IC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 345.44, ALogP 6.4, HBA 2, HBD 1, PSA 38.33, QED 0.59
Compound (SMILES): COc1ccc(OC(=O)Nc2cc(C)ccc2C(C)C)cc1
InChIKey: ANFIMJMLNDNCFP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Inhibition of rat TRPM8 expressed in HEK293 cells assessed as reduction in 20 uM menthol-stimulated increase in intracellular Ca2+ levels
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 299.37, ALogP 4.74, HBA 3, HBD 1, PSA 47.56, QED 0.89
Compound (SMILES): Cc1ccc(C(C)C)c(OC(=O)Nc2ccc(C(C)(C)C)cc2)c1
InChIKey: ZAXOAIRBEHYNES-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Inhibition of rat TRPM8 expressed in HEK293 cells assessed as reduction in 20 uM menthol-stimulated increase in intracellular Ca2+ levels
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 325.45, ALogP 6.03, HBA 2, HBD 1, PSA 38.33, QED 0.75
Compound (SMILES): Cc1ccc(C(C)C)c(OC(=O)Nc2ccc(-c3ccccc3)cc2)c1
InChIKey: YCZHIKCBXULRPP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Inhibition of rat TRPM8 expressed in HEK293 cells assessed as reduction in 20 uM menthol-stimulated increase in intracellular Ca2+ levels
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 345.44, ALogP 6.4, HBA 2, HBD 1, PSA 38.33, QED 0.59
Compound (SMILES): Cc1ccc(C(C)C)c(NC(=O)Nc2ccc(C(C)(C)C)cc2)c1
InChIKey: IHZKFMXHCWNESS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Inhibition of rat TRPM8 expressed in HEK293 cells assessed as reduction in 20 uM menthol-stimulated increase in intracellular Ca2+ levels
Measurement: IC50 = 26700 nM (pChEMBL 4.570000171661377)
Descriptors: MW 324.47, ALogP 6.06, HBA 1, HBD 2, PSA 41.13, QED 0.71
Compound (SMILES): Cc1ccc(C(C)C)c(NC(=O)Nc2ccc(-c3ccccc3)cc2)c1
InChIKey: ZQLWJUGZXBQKRM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Inhibition of rat TRPM8 expressed in HEK293 cells assessed as reduction in 20 uM menthol-stimulated increase in intracellular Ca2+ levels
Measurement: IC50 = 25400 nM (pChEMBL 4.590000152587891)
Descriptors: MW 344.46, ALogP 6.43, HBA 1, HBD 2, PSA 41.13, QED 0.56
Compound (SMILES): COc1ccc(NC(=O)Nc2cc(C)ccc2C(C)C)cc1
InChIKey: CIGZCXNRVUGTBD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Inhibition of rat TRPM8 expressed in HEK293 cells assessed as reduction in 20 uM menthol-stimulated increase in intracellular Ca2+ levels
Measurement: IC50 = 77500 nM (pChEMBL 4.110000133514404)
Descriptors: MW 298.39, ALogP 4.77, HBA 2, HBD 2, PSA 50.36, QED 0.85
Compound (SMILES): Cc1ccc(C(C)C)c(N)c1.Cl
InChIKey: VDOPDZCHKHNPDS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Activation of rat TRPM8 expressed in HEK293 cells assessed as stimulation of intracellular Ca2+ levels
Measurement: EC50 = 43400 nM (pChEMBL 4.360000133514404)
Descriptors: MW 149.24, ALogP 2.7, HBA 1, HBD 1, PSA 26.02, QED 0.61
Compound (SMILES): O=C(NOCCO)c1ccc2[nH]ncc2c1Nc1ccc(I)cc1F
InChIKey: YMRXJLXWVAGVBT-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1-mediated ERK1 phosphorylation after 30 mins by HTRF assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 456.22, ALogP 2.7, HBA 5, HBD 4, PSA 99.27, QED 0.26
Compound (SMILES): O=C(NOC[C@H](O)CO)c1oc2ccncc2c1Nc1ccc(I)cc1F
InChIKey: MOKOPMFVODBALH-SNVBAGLBSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1-mediated ERK1 phosphorylation after 30 mins by HTRF assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 487.23, ALogP 2.33, HBA 7, HBD 4, PSA 116.85, QED 0.3
Compound (SMILES): C[C@H](O)CONC(=O)c1oc2c(F)cncc2c1Nc1ccc(I)cc1F
InChIKey: ZEZHPEIEEFTILY-QMMMGPOBSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1-mediated ERK1 phosphorylation after 30 mins by HTRF assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 489.22, ALogP 3.5, HBA 6, HBD 3, PSA 96.62, QED 0.36
Compound (SMILES): O=C(NOCCO)c1ccc2[nH]ncc2c1Nc1ccc(Br)cc1F
InChIKey: IJAVJYYBFRTIAU-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1-mediated ERK1 phosphorylation after 30 mins by HTRF assay
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 409.21, ALogP 2.86, HBA 5, HBD 4, PSA 99.27, QED 0.37
Compound (SMILES): O=C(NOC[C@H](O)CO)c1ccc2[nH]ncc2c1Nc1ccc(I)cc1F
InChIKey: GSFYVLMDLFXESB-SNVBAGLBSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1-mediated ERK1 phosphorylation after 30 mins by HTRF assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 486.24, ALogP 2.06, HBA 6, HBD 5, PSA 119.5, QED 0.26
Compound (SMILES): O=C(NOCC1CC1)c1ccc2[nH]ncc2c1Nc1ccc(I)cc1F
InChIKey: DDHMFHZVMCWHNC-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1-mediated ERK1 phosphorylation after 30 mins by HTRF assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 466.25, ALogP 4.12, HBA 4, HBD 3, PSA 79.04, QED 0.38
Compound (SMILES): CCONC(=O)c1ccc2[nH]ncc2c1Nc1ccc(I)cc1F
InChIKey: BEYHNMFRDWRJGB-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1-mediated ERK1 phosphorylation after 30 mins by HTRF assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 440.22, ALogP 3.73, HBA 4, HBD 3, PSA 79.04, QED 0.42
Compound (SMILES): O=C(NCCCO)c1ccc2[nH]ncc2c1Nc1ccc(I)cc1F
InChIKey: RFTINPDTMDMIOL-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1-mediated ERK1 phosphorylation after 30 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.24, ALogP 3.16, HBA 4, HBD 4, PSA 90.04, QED 0.34
Compound (SMILES): CC(C)c1noc(N2CCN(c3ncc(OCc4ccncc4C#N)cn3)[C@H](C)C2)n1
InChIKey: FZVZKIUKIXHKNV-OAHLLOKOSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 receptor assessed as increase in cAMP level after 45 mins by HTRF assay
Measurement: EC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 420.48, ALogP 2.54, HBA 10, HBD 0, PSA 117.09, QED 0.59
Compound (SMILES): C[C@@H]1CN(c2nc(C3CC3)no2)CCN1c1ncc(OCc2ccncc2C#N)cn1
InChIKey: JULDLXGPEMYLJM-CQSZACIVSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 receptor assessed as increase in cAMP level after 45 mins by HTRF assay
Measurement: EC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 418.46, ALogP 2.3, HBA 10, HBD 0, PSA 117.09, QED 0.59
Compound (SMILES): C[C@@H]1CN(c2nc(C(F)(F)F)no2)CCN1c1ncc(OCc2ccncc2C#N)cn1
InChIKey: JVGLCNLAIQFPNA-GFCCVEGCSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 receptor assessed as increase in cAMP level after 45 mins by HTRF assay
Measurement: EC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 446.39, ALogP 2.44, HBA 10, HBD 0, PSA 117.09, QED 0.58
Compound (SMILES): C=CCn1cc(CC(=O)NC2CCCCC2)c2cc(OCc3cccc(OC)c3)ccc21
InChIKey: MBQTZZWESGSTGX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1 receptor transfected in HEK cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 432.56, ALogP 5.41, HBA 4, HBD 1, PSA 52.49, QED 0.46
Compound (SMILES): C=CCn1cc(CC(=O)NC2CCCCCC2)c2cc(-c3ccco3)ccc21
InChIKey: NNXORNWNODXTCY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1 receptor transfected in HEK cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 376.5, ALogP 5.47, HBA 3, HBD 1, PSA 47.17, QED 0.46
Compound (SMILES): C=CCn1cc(CC(=O)NC23CC4CC(CC(C4)C2)C3)c2cc(-c3ccco3)ccc21
InChIKey: POEWSGYHCRXMIB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1 receptor transfected in HEK cells
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 414.55, ALogP 5.71, HBA 3, HBD 1, PSA 47.17, QED 0.52
Compound (SMILES): CCCCCn1cc(CC(=O)NC23CC4CC(CC(C4)C2)C3)c2cc(-c3ccco3)ccc21
InChIKey: XTCGEWLVNDEZQH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1 receptor transfected in HEK cells
Measurement: Ki = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 444.62, ALogP 6.72, HBA 3, HBD 1, PSA 47.17, QED 0.39
Compound (SMILES): Cn1cc(CC(=O)NC23CC4CC(CC(C4)C2)C3)c2cc(-c3ccccc3)ccc21
InChIKey: QADBUEMPPQQNII-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1 receptor transfected in HEK cells
Measurement: Ki = 488 nM (pChEMBL 6.309999942779541)
Descriptors: MW 398.55, ALogP 5.47, HBA 2, HBD 1, PSA 34.03, QED 0.62
Compound (SMILES): CCn1cc(CC(=O)NC23CC4CC(CC(C4)C2)C3)c2cc(-c3ccccc3)ccc21
InChIKey: WEMHPTQJUJFIJK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1 receptor transfected in HEK cells
Measurement: Ki = 698 nM (pChEMBL 6.159999847412109)
Descriptors: MW 412.58, ALogP 5.96, HBA 2, HBD 1, PSA 34.03, QED 0.55
Compound (SMILES): CCCn1cc(CC(=O)NC23CC4CC(CC(C4)C2)C3)c2cc(-c3ccccc3)ccc21
InChIKey: BENZMXRSXKXRMZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1 receptor transfected in HEK cells
Measurement: Ki = 1508 nM (pChEMBL 5.820000171661377)
Descriptors: MW 426.6, ALogP 6.35, HBA 2, HBD 1, PSA 34.03, QED 0.49
Compound (SMILES): C=CCn1cc(CC(=O)NC23CC4CC(CC(C4)C2)C3)c2cc(-c3ccccc3)ccc21
InChIKey: BCDPRNYYJGZULD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1 receptor transfected in HEK cells
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 424.59, ALogP 6.12, HBA 2, HBD 1, PSA 34.03, QED 0.48
Compound (SMILES): CCCCn1cc(CC(=O)NC23CC4CC(CC(C4)C2)C3)c2cc(-c3ccccc3)ccc21
InChIKey: MXSOLSAQGHGDDF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1 receptor transfected in HEK cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 440.63, ALogP 6.74, HBA 2, HBD 1, PSA 34.03, QED 0.43
Compound (SMILES): C=CCCn1cc(CC(=O)NC23CC4CC(CC(C4)C2)C3)c2cc(-c3ccccc3)ccc21
InChIKey: RXTDKOOCPFHDOD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1 receptor transfected in HEK cells
Measurement: Ki = 1827 nM (pChEMBL 5.739999771118164)
Descriptors: MW 438.62, ALogP 6.51, HBA 2, HBD 1, PSA 34.03, QED 0.42
Compound (SMILES): CCCCCn1cc(CC(=O)NC23CC4CC(CC(C4)C2)C3)c2cc(-c3ccccc3)ccc21
InChIKey: WMQNLNPOKQFHIS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1 receptor transfected in HEK cells
Measurement: Ki = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 454.66, ALogP 7.13, HBA 2, HBD 1, PSA 34.03, QED 0.36
Compound (SMILES): O=C(Cc1cn(Cc2ccccc2)c2ccc(-c3ccccc3)cc12)NC12CC3CC(CC(C3)C1)C2
InChIKey: JTFQHOWRERLRTC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1 receptor transfected in HEK cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 474.65, ALogP 6.98, HBA 2, HBD 1, PSA 34.03, QED 0.32
Compound (SMILES): CCCCCn1cc(C(=O)C(=O)NC23CC4CC(CC(C4)C2)C3)c2cc(-c3ccco3)ccc21
InChIKey: ZUUXMXNNRQEFCC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1 receptor transfected in HEK cells
Measurement: Ki = 344.9 nM (pChEMBL 6.460000038146973)
Descriptors: MW 458.6, ALogP 6.36, HBA 4, HBD 1, PSA 64.24, QED 0.24
Compound (SMILES): CCCCCn1cc(C(=O)C(=O)NC23CC4CC(CC(C4)C2)C3)c2cc(-c3ccccc3)ccc21
InChIKey: LIKLGSDZNXFXRV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1 receptor transfected in HEK cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 468.64, ALogP 6.77, HBA 3, HBD 1, PSA 51.1, QED 0.23
Compound (SMILES): C=CCn1cc(C(=O)C(=O)NC23CC4CC(CC(C4)C2)C3)c2cc(-c3ccco3)ccc21
InChIKey: KQWJSPDWCKTIAH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1 receptor transfected in HEK cells
Measurement: Ki = 3617 nM (pChEMBL 5.440000057220459)
Descriptors: MW 428.53, ALogP 5.36, HBA 4, HBD 1, PSA 64.24, QED 0.33
Compound (SMILES): C=CCn1cc(C(=O)C(=O)NC23CC4CC(CC(C4)C2)C3)c2cc(-c3ccccc3)ccc21
InChIKey: PTFOYLKQQLMFHS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1 receptor transfected in HEK cells
Measurement: Ki = 3915 nM (pChEMBL 5.409999847412109)
Descriptors: MW 438.57, ALogP 5.76, HBA 3, HBD 1, PSA 51.1, QED 0.3
Compound (SMILES): CCCCCn1cc(C(=O)C(=O)NC2CCCCC2)c2cc(-c3ccccc3)ccc21
InChIKey: QKTCZFBLPVWQNB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1 receptor transfected in HEK cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 416.57, ALogP 6.13, HBA 3, HBD 1, PSA 51.1, QED 0.27
Compound (SMILES): C=CCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c2cc(-c3ccccc3)ccc21
InChIKey: JLMGWXWOAGNXOH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1 receptor transfected in HEK cells
Measurement: Ki = 48.2 nM (pChEMBL 7.320000171661377)
Descriptors: MW 410.56, ALogP 6.19, HBA 2, HBD 1, PSA 34.03, QED 0.5
Compound (SMILES): C=CCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c2cc(-c3ccc(O)cc3)ccc21
InChIKey: SLQDUXPNRLHRBC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1 receptor transfected in HEK cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 426.56, ALogP 5.9, HBA 3, HBD 2, PSA 54.26, QED 0.5
Compound (SMILES): C=CCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c2cc(-c3ccco3)ccc21
InChIKey: FEUNOVMYZWJRQJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1 receptor transfected in HEK cells
Measurement: Ki = 2794 nM (pChEMBL 5.550000190734863)
Descriptors: MW 400.52, ALogP 5.79, HBA 3, HBD 1, PSA 47.17, QED 0.55
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c2cc(-c3ccccc3)ccc21
InChIKey: OQOCZVKCYOLNJZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1 receptor transfected in HEK cells
Measurement: Ki = 1052 nM (pChEMBL 5.980000019073486)
Descriptors: MW 440.63, ALogP 7.2, HBA 2, HBD 1, PSA 34.03, QED 0.39
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c2cc(-c3ccco3)ccc21
InChIKey: YXQYTSDYWOYZGY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1 receptor transfected in HEK cells
Measurement: Ki = 341.6 nM (pChEMBL 6.46999979019165)
Descriptors: MW 430.59, ALogP 6.79, HBA 3, HBD 1, PSA 47.17, QED 0.42
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c2cc(-c3cccs3)ccc21
InChIKey: DHPYRYHIVANNAK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1 receptor transfected in HEK cells
Measurement: Ki = 3621 nM (pChEMBL 5.440000057220459)
Descriptors: MW 446.66, ALogP 7.26, HBA 3, HBD 1, PSA 34.03, QED 0.38
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c2ccc(-c3ccccc3)cc21
InChIKey: XVEXONDXMBEISU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1 receptor transfected in HEK cells
Measurement: Ki = 2.03 nM (pChEMBL 8.6899995803833)
Descriptors: MW 440.63, ALogP 7.2, HBA 2, HBD 1, PSA 34.03, QED 0.39
Compound (SMILES): C=CCn1cc(CC(=O)NC23CC4CC(CC(C4)C2)C3)c2cc(Br)ccc21
InChIKey: SWYOPXPTFMOLET-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1 receptor transfected in HEK cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 427.39, ALogP 5.22, HBA 2, HBD 1, PSA 34.03, QED 0.65
Compound (SMILES): CCCCCn1cc(CC(=O)NC23CC4CC(CC(C4)C2)C3)c2cc(Br)ccc21
InChIKey: CCDDFRFFGRIXTC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1 receptor transfected in HEK cells
Measurement: Ki = 5510 nM (pChEMBL 5.260000228881836)
Descriptors: MW 457.46, ALogP 6.22, HBA 2, HBD 1, PSA 34.03, QED 0.49
Compound (SMILES): O=C(Cc1c[nH]c2ccc(-c3ccccc3)cc12)NC12CC3CC(CC(C3)C1)C2
InChIKey: BVSBLNRNBLBOSE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1 receptor transfected in HEK cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 384.52, ALogP 5.46, HBA 1, HBD 2, PSA 44.89, QED 0.62
Compound (SMILES): O=C(OCCOC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: PFTHQRBULKATPZ-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Fluorometric Plate Assay: To determine the efficacy of various synthesized PAI-1 inhibitor compounds, a fluorometric plate assay was carried out to measure the half maximal inhibitory concentration (IC50) of these compounds on recombinant active human PAI-1 in vitro. An IC50 is a measure of the effectiveness of a compound in inhibiting biological or biochemical function. Stated another way, IC50 represents the concentration of a drug that is required for 50% inhibition in vitro. The IC50 of various compounds was measured using a fluorometric plate assay as set out below, and the results are shown in Table 3.Recombinant active human PAI-1 (Molecular Innovations) (final 1 nM) was incubated for 15 min at 23 C. with increasing concentrations of each compound in 100 mM NaCl, 40 mM HEPES, 0.005% Tween-20, 10% DMSO, pH 7.8. Alternately, the assay has been carried out using low concentrations of DMSO (about 0.1% DMSO or less) in the buffer. In various aspects, the invention does not require a solvent, like DMSO.
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 366.28, ALogP 0.93, HBA 10, HBD 6, PSA 173.98, QED 0.25
Compound (SMILES): O=C(O[C@H]1CCCC[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: UZNHWVNGUSWBOZ-IYBDPMFKSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Fluorometric Plate Assay: To determine the efficacy of various synthesized PAI-1 inhibitor compounds, a fluorometric plate assay was carried out to measure the half maximal inhibitory concentration (IC50) of these compounds on recombinant active human PAI-1 in vitro. An IC50 is a measure of the effectiveness of a compound in inhibiting biological or biochemical function. Stated another way, IC50 represents the concentration of a drug that is required for 50% inhibition in vitro. The IC50 of various compounds was measured using a fluorometric plate assay as set out below, and the results are shown in Table 3.Recombinant active human PAI-1 (Molecular Innovations) (final 1 nM) was incubated for 15 min at 23 C. with increasing concentrations of each compound in 100 mM NaCl, 40 mM HEPES, 0.005% Tween-20, 10% DMSO, pH 7.8. Alternately, the assay has been carried out using low concentrations of DMSO (about 0.1% DMSO or less) in the buffer. In various aspects, the invention does not require a solvent, like DMSO.
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 420.37, ALogP 2.25, HBA 10, HBD 6, PSA 173.98, QED 0.32
Compound (SMILES): O=C(O[C@@H]1CCCC[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: UZNHWVNGUSWBOZ-HZPDHXFCSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Fluorometric Plate Assay: To determine the efficacy of various synthesized PAI-1 inhibitor compounds, a fluorometric plate assay was carried out to measure the half maximal inhibitory concentration (IC50) of these compounds on recombinant active human PAI-1 in vitro. An IC50 is a measure of the effectiveness of a compound in inhibiting biological or biochemical function. Stated another way, IC50 represents the concentration of a drug that is required for 50% inhibition in vitro. The IC50 of various compounds was measured using a fluorometric plate assay as set out below, and the results are shown in Table 3.Recombinant active human PAI-1 (Molecular Innovations) (final 1 nM) was incubated for 15 min at 23 C. with increasing concentrations of each compound in 100 mM NaCl, 40 mM HEPES, 0.005% Tween-20, 10% DMSO, pH 7.8. Alternately, the assay has been carried out using low concentrations of DMSO (about 0.1% DMSO or less) in the buffer. In various aspects, the invention does not require a solvent, like DMSO.
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 420.37, ALogP 2.25, HBA 10, HBD 6, PSA 173.98, QED 0.32
Compound (SMILES): CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@]4(O)C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3[C@H](O)C[C@]12C
InChIKey: LRJUYAVTHIEHAI-LHBNDURVSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Nezara viridula
UniProt: E5L6Y1
Assay: Displacement of [3H]PonA from recombinant Nezara viridula EcR11
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 496.64, ALogP 0.82, HBA 8, HBD 7, PSA 158.68, QED 0.29
Compound (SMILES): CCN1CCC(Nc2ccc3c(c2)C(=C(c2cccc(F)c2)c2nc(C)c[nH]2)C(=O)N3)CC1
InChIKey: DMQYDVBIPXAAJA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of N-terminal GST-tagged Flt1 using poly(Glu,Tyr) as substrate after 60 mins by alphascreen assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 445.54, ALogP 4.66, HBA 4, HBD 3, PSA 73.05, QED 0.5
Compound (SMILES): CCN1CCC(Nc2ccc3c(c2)C(=C(c2cc(F)cc(F)c2)c2nc(C)c[nH]2)C(=O)N3)CC1
InChIKey: JEUQHZZAJFLFGO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of N-terminal GST-tagged Flt1 using poly(Glu,Tyr) as substrate after 60 mins by alphascreen assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 463.53, ALogP 4.8, HBA 4, HBD 3, PSA 73.05, QED 0.48
Compound (SMILES): CCN1CCC(Nc2ccc3c(c2)C(=C(c2nc(C)c[nH]2)c2ccccc2F)C(=O)N3)CC1
InChIKey: IQCIFDSCWKQXJA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of N-terminal GST-tagged Flt1 using poly(Glu,Tyr) as substrate after 60 mins by alphascreen assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 445.54, ALogP 4.66, HBA 4, HBD 3, PSA 73.05, QED 0.5
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1nc2ccccc2[nH]1
InChIKey: AHRIOYHVOCUSHL-LUAWRHEFSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of N-terminal GST-tagged Flt1 using poly(Glu,Tyr) as substrate after 60 mins by alphascreen assay
Measurement: IC50 = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 261.28, ALogP 3.06, HBA 2, HBD 2, PSA 57.78, QED 0.66
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H]2CSC(=N2)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC1=O
InChIKey: PCJVGSSHAGXUGI-NIGUMGSVSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase by colorimetry
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 638.83, ALogP 1.9, HBA 7, HBD 3, PSA 140.28, QED 0.45
Compound (SMILES): COc1c(C(=O)NC2CCN(C(=O)CO)CC2)n(C)c2c1c(=O)n(CC(=O)c1ccccc1)c1ccccc21
InChIKey: MBNHXHOKPNBCPK-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of recombinant mouse Shh-N expressed in mouse NIH3T3/Gli-luc cells assessed as inhibition of Gli1 expression after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 530.58, ALogP 2.1, HBA 8, HBD 2, PSA 122.87, QED 0.35
Compound (SMILES): CCC(=O)Cn1c(=O)c2c(OC)c(C(=O)NC3CCN(CCO)CC3)n(C)c2c2ccccc21
InChIKey: FQRNCYONYYHUDQ-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of recombinant mouse Shh expressed in human NIH/3T3 cells assessed as inhibition of Gli1 expression after 48 hrs by luciferase reporter gene assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 468.55, ALogP 1.67, HBA 8, HBD 2, PSA 105.8, QED 0.52
Compound (SMILES): COc1c(C(=O)NC2CCN(CCO)CC2)n(C)c2c1c(=O)n(CCc1ccccc1)c1ccccc21
InChIKey: KBPDWOAVNQIYBD-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of recombinant mouse Shh expressed in human NIH/3T3 cells assessed as inhibition of Gli1 expression after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 502.62, ALogP 2.93, HBA 7, HBD 2, PSA 88.73, QED 0.39
Compound (SMILES): c1ccc(CN(Cc2ccc(Oc3ccccc3)cc2)c2ccccc2)cc1
InChIKey: QRZBWLCYMBCNBZ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human glucocorticoid receptor expressed in baculovirus infected Sf9 cells after overnight incubation by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.48, ALogP 6.69, HBA 2, HBD 0, PSA 12.47, QED 0.36
Compound (SMILES): O=C(O)c1ccc(N(Cc2ccccc2)Cc2ccc(Oc3ccccc3)cc2)cc1
InChIKey: AKSPIFIPBJLDQC-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human glucocorticoid receptor expressed in baculovirus infected Sf9 cells after overnight incubation by scintillation counting
Measurement: IC50 > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 409.49, ALogP 6.38, HBA 3, HBD 1, PSA 49.77, QED 0.37
Compound (SMILES): O=C(O)Cc1ccc(N(Cc2ccccc2)Cc2ccc(Oc3ccccc3)cc2)cc1
InChIKey: WYJPFZREOPVNMP-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human glucocorticoid receptor expressed in baculovirus infected Sf9 cells after overnight incubation by scintillation counting
Measurement: IC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 423.51, ALogP 6.31, HBA 3, HBD 1, PSA 49.77, QED 0.34
Compound (SMILES): O=C(O)Cc1cc(Br)c(N(Cc2ccccc2)Cc2ccc(Oc3ccccc3)cc2)c(Br)c1
InChIKey: PKGWOGITJLTBQS-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human glucocorticoid receptor expressed in baculovirus infected Sf9 cells after overnight incubation by scintillation counting
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 581.3, ALogP 7.84, HBA 3, HBD 1, PSA 49.77, QED 0.22
Compound (SMILES): O=C(O)Cc1cc(Br)c(N(Cc2ccc(Oc3ccccc3)cc2)Cc2cccc(F)c2)c(Br)c1
InChIKey: PKSUBVJXQCVWRS-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human glucocorticoid receptor expressed in baculovirus infected Sf9 cells after overnight incubation by scintillation counting
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 599.29, ALogP 7.98, HBA 3, HBD 1, PSA 49.77, QED 0.21
Compound (SMILES): O=C(O)Cc1cc(Br)c(N(Cc2ccc(Oc3ccccc3)cc2)Cc2cc(F)cc(F)c2)c(Br)c1
InChIKey: LHQBVGUGVONUIH-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human glucocorticoid receptor expressed in baculovirus infected Sf9 cells after overnight incubation by scintillation counting
Measurement: IC50 = 722 nM (pChEMBL 6.139999866485596)
Descriptors: MW 617.28, ALogP 8.12, HBA 3, HBD 1, PSA 49.77, QED 0.21
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccc(Oc2ccc(F)c(OCC(=O)O)c2)cc1)Cc1cc(F)cc(F)c1
InChIKey: SUMDKKPJNURZEW-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human glucocorticoid receptor expressed in baculovirus infected Sf9 cells after overnight incubation by scintillation counting
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 600.62, ALogP 6.25, HBA 6, HBD 2, PSA 105.17, QED 0.2
Compound (SMILES): COc1cc(C(=O)c2cccc(C)c2)c(Oc2c(Br)cc(CC(=O)O)cc2Br)cc1C(C)C
InChIKey: TZASJPUDKFUECT-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human glucocorticoid receptor expressed in baculovirus infected Sf9 cells after overnight incubation by scintillation counting
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 576.28, ALogP 7.3, HBA 4, HBD 1, PSA 72.83, QED 0.29
Compound (SMILES): O=C(O)Cc1cc(Br)c(N(Cc2ccc(Oc3ccccc3F)cc2)Cc2cc(F)cc(F)c2)c(Br)c1
InChIKey: WXJHEWKNBMAKMT-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human glucocorticoid receptor expressed in baculovirus infected Sf9 cells after overnight incubation by scintillation counting
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 635.27, ALogP 8.26, HBA 3, HBD 1, PSA 49.77, QED 0.2
Compound (SMILES): O=C(O)Cc1cc(Br)c(N(Cc2ccc(Oc3ccc(F)cc3F)cc2)Cc2cc(F)cc(F)c2)c(Br)c1
InChIKey: NFDVKFWBLCAWOT-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human glucocorticoid receptor expressed in baculovirus infected Sf9 cells after overnight incubation by scintillation counting
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 653.26, ALogP 8.39, HBA 3, HBD 1, PSA 49.77, QED 0.18
Compound (SMILES): O=C(O)Cc1cc(Br)c(N(Cc2ccc(Oc3ccccc3Cl)cc2)Cc2cc(F)cc(F)c2)c(Br)c1
InChIKey: CSRDNSVIWWKGCY-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human glucocorticoid receptor expressed in baculovirus infected Sf9 cells after overnight incubation by scintillation counting
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 651.73, ALogP 8.77, HBA 3, HBD 1, PSA 49.77, QED 0.2
Compound (SMILES): O=C(O)Cc1cc(Br)c(N(Cc2ccc(Oc3ccc(Cl)cc3Cl)cc2)Cc2cc(F)cc(F)c2)c(Br)c1
InChIKey: JVGQJSSWOAJQSX-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human glucocorticoid receptor expressed in baculovirus infected Sf9 cells after overnight incubation by scintillation counting
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 686.17, ALogP 9.42, HBA 3, HBD 1, PSA 49.77, QED 0.19
Compound (SMILES): O=C(O)Cc1cc(Br)c(N(Cc2ccc(Oc3ccccc3Br)cc2)Cc2cc(F)cc(F)c2)c(Br)c1
InChIKey: AITQEDQOJHUDMT-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human glucocorticoid receptor expressed in baculovirus infected Sf9 cells after overnight incubation by scintillation counting
Measurement: IC50 = 801 nM (pChEMBL 6.099999904632568)
Descriptors: MW 696.18, ALogP 8.88, HBA 3, HBD 1, PSA 49.77, QED 0.19
Compound (SMILES): O=C(O)Cc1cc(Br)c(N(Cc2ccc(Oc3ccc(Br)cc3Br)cc2)Cc2cc(F)cc(F)c2)c(Br)c1
InChIKey: CXRVSFFCWFXFCM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human glucocorticoid receptor expressed in baculovirus infected Sf9 cells after overnight incubation by scintillation counting
Measurement: IC50 = 879 nM (pChEMBL 6.059999942779541)
Descriptors: MW 775.08, ALogP 9.64, HBA 3, HBD 1, PSA 49.77, QED 0.18
Compound (SMILES): Cc1ccccc1Oc1ccc(CN(Cc2cc(F)cc(F)c2)c2c(Br)cc(CC(=O)O)cc2Br)cc1
InChIKey: PFQVSLTZVHBYGD-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human glucocorticoid receptor expressed in baculovirus infected Sf9 cells after overnight incubation by scintillation counting
Measurement: IC50 = 1278 nM (pChEMBL 5.889999866485596)
Descriptors: MW 631.31, ALogP 8.42, HBA 3, HBD 1, PSA 49.77, QED 0.2