lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCCCO)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2[nH]c1=O
InChIKey: QAWUWJFJRCHDON-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 371.37, ALogP 1.47, HBA 5, HBD 4, PSA 115.31, QED 0.49
Compound (SMILES): O=C(NCCN1CCCCC1)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2[nH]c1=O
InChIKey: GMRBRKNJPWLHBH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 424.48, ALogP 2.57, HBA 5, HBD 3, PSA 98.32, QED 0.57
Compound (SMILES): O=C(NCCCN1CCCC1)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2[nH]c1=O
InChIKey: IGVFBVBNNDZUPO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 424.48, ALogP 2.57, HBA 5, HBD 3, PSA 98.32, QED 0.51
Compound (SMILES): O=C(NCCCN1CCCC1=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2[nH]c1=O
InChIKey: GXQOKLJRGLAGLA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 438.46, ALogP 2.1, HBA 5, HBD 3, PSA 115.39, QED 0.49
Compound (SMILES): O=C(NCCN1CCOCC1)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2[nH]c1=O
InChIKey: PFSBXHMOTJFBIE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 426.45, ALogP 1.42, HBA 6, HBD 3, PSA 107.55, QED 0.55
Compound (SMILES): O=C(NCCCN1CCOCC1)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2[nH]c1=O
InChIKey: BHXFBFQYRNSRAO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 440.48, ALogP 1.81, HBA 6, HBD 3, PSA 107.55, QED 0.48
Compound (SMILES): CN1CCN(CCCNC(=O)c2c(O)c3ncc(Cc4ccc(F)cc4)cc3[nH]c2=O)CC1
InChIKey: KYHZUFQVCKRYFE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 453.52, ALogP 1.73, HBA 6, HBD 3, PSA 101.56, QED 0.47
Compound (SMILES): COc1cc(/C=C2\CCC/C(=C\c3ccccc3)C2=O)cc(OC)c1
InChIKey: LQVXXMBNQOFZDU-GDAWTGGTSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR cytoplasmic domain (amino acids 645 to 1186) (unknown origin) expressed in Sf9 cells assessed as reduction in enzyme autophosphorylation by DELFIA time resolved fluorometry
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 334.42, ALogP 4.92, HBA 3, HBD 0, PSA 35.53, QED 0.74
Compound (SMILES): COc1cc(/C=C2\CCC/C(=C\c3cccc(Cl)c3)C2=O)cc(OC)c1
InChIKey: QPQXKYPXOWABMC-BEQMOXJMSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR cytoplasmic domain (amino acids 645 to 1186) (unknown origin) expressed in Sf9 cells assessed as reduction in enzyme autophosphorylation by DELFIA time resolved fluorometry
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 368.86, ALogP 5.58, HBA 3, HBD 0, PSA 35.53, QED 0.66
Compound (SMILES): COc1cc(/C=C2\CCC/C(=C\c3ccccc3Cl)C2=O)cc(OC)c1
InChIKey: HTECUFCXSIPTNC-YAUBYZHOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR cytoplasmic domain (amino acids 645 to 1186) (unknown origin) expressed in Sf9 cells assessed as reduction in enzyme autophosphorylation by DELFIA time resolved fluorometry
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 368.86, ALogP 5.58, HBA 3, HBD 0, PSA 35.53, QED 0.66
Compound (SMILES): COc1cc(/C=C2\CCC/C(=C\c3ccccc3F)C2=O)cc(OC)c1
InChIKey: CLEKNGMKRNGHMK-YAUBYZHOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR cytoplasmic domain (amino acids 645 to 1186) (unknown origin) expressed in Sf9 cells assessed as reduction in enzyme autophosphorylation by DELFIA time resolved fluorometry
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 352.41, ALogP 5.06, HBA 3, HBD 0, PSA 35.53, QED 0.72
Compound (SMILES): COc1cc(/C=C2\CCC/C(=C\c3ccccc3Br)C2=O)cc(OC)c1
InChIKey: HQTAAPOMNNDGNN-YAUBYZHOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR cytoplasmic domain (amino acids 645 to 1186) (unknown origin) expressed in Sf9 cells assessed as reduction in enzyme autophosphorylation by DELFIA time resolved fluorometry
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 413.31, ALogP 5.69, HBA 3, HBD 0, PSA 35.53, QED 0.6
Compound (SMILES): COc1cc(/C=C2\CCC/C(=C\c3cccc(Br)c3)C2=O)cc(OC)c1
InChIKey: HBSBXUHFMSIYDK-BEQMOXJMSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR cytoplasmic domain (amino acids 645 to 1186) (unknown origin) expressed in Sf9 cells assessed as reduction in enzyme autophosphorylation by DELFIA time resolved fluorometry
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 413.31, ALogP 5.69, HBA 3, HBD 0, PSA 35.53, QED 0.6
Compound (SMILES): COc1cc(/C=C2\CCC/C(=C\c3ccc(Br)cc3)C2=O)cc(OC)c1
InChIKey: VALHLOXXMQSXQS-ODPUSEOTSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR cytoplasmic domain (amino acids 645 to 1186) (unknown origin) expressed in Sf9 cells assessed as reduction in enzyme autophosphorylation by DELFIA time resolved fluorometry
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 413.31, ALogP 5.69, HBA 3, HBD 0, PSA 35.53, QED 0.6
Compound (SMILES): COc1cc(/C=C2\CCC/C(=C\c3ccc(F)cc3)C2=O)cc(OC)c1
InChIKey: LMIYBACSMMOBLU-ODPUSEOTSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR cytoplasmic domain (amino acids 645 to 1186) (unknown origin) expressed in Sf9 cells assessed as reduction in enzyme autophosphorylation by DELFIA time resolved fluorometry
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 352.41, ALogP 5.06, HBA 3, HBD 0, PSA 35.53, QED 0.72
Compound (SMILES): COc1cc(/C=C2\CCC/C(=C\c3ccc(Cl)cc3)C2=O)cc(OC)c1
InChIKey: YTJPZUZXESULTP-ODPUSEOTSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR cytoplasmic domain (amino acids 645 to 1186) (unknown origin) expressed in Sf9 cells assessed as reduction in enzyme autophosphorylation by DELFIA time resolved fluorometry
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 368.86, ALogP 5.58, HBA 3, HBD 0, PSA 35.53, QED 0.66
Compound (SMILES): COc1cc(/C=C2\CCC/C(=C\C3CCCCC3)C2=O)cc(OC)c1
InChIKey: YCAWKDCGUHXZFV-GDAWTGGTSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR cytoplasmic domain (amino acids 645 to 1186) (unknown origin) expressed in Sf9 cells assessed as reduction in enzyme autophosphorylation by DELFIA time resolved fluorometry
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 340.46, ALogP 5.35, HBA 3, HBD 0, PSA 35.53, QED 0.69
Compound (SMILES): COc1cccc(/C=C2\CCC/C(=C\c3cc(OC)cc(OC)c3)C2=O)c1
InChIKey: NAAUBJFDXWTYOS-XOBNHNQQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR cytoplasmic domain (amino acids 645 to 1186) (unknown origin) expressed in Sf9 cells assessed as reduction in enzyme autophosphorylation by DELFIA time resolved fluorometry
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 364.44, ALogP 4.93, HBA 4, HBD 0, PSA 44.76, QED 0.71
Compound (SMILES): COc1cc(/C=C2\CCC/C(=C\c3ccc(O)c(O)c3)C2=O)cc(OC)c1
InChIKey: NXLXNLATMMPUNC-GONBZBRSSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR cytoplasmic domain (amino acids 645 to 1186) (unknown origin) expressed in Sf9 cells assessed as reduction in enzyme autophosphorylation by DELFIA time resolved fluorometry
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 366.41, ALogP 4.34, HBA 5, HBD 2, PSA 75.99, QED 0.62
Compound (SMILES): COc1cc(/C=C2\CCC/C(=C\c3ccccc3OC)C2=O)cc(OC)c1
InChIKey: UFXSXKGMRKSRAK-MMOYSQFZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR cytoplasmic domain (amino acids 645 to 1186) (unknown origin) expressed in Sf9 cells assessed as reduction in enzyme autophosphorylation by DELFIA time resolved fluorometry
Measurement: IC50 = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 364.44, ALogP 4.93, HBA 4, HBD 0, PSA 44.76, QED 0.71
Compound (SMILES): COc1cc(/C=C2\CCC/C(=C\c3ccc(O)cc3)C2=O)cc(OC)c1
InChIKey: AGMCEFOYMFDQNT-ODPUSEOTSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR cytoplasmic domain (amino acids 645 to 1186) (unknown origin) expressed in Sf9 cells assessed as reduction in enzyme autophosphorylation by DELFIA time resolved fluorometry
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 350.41, ALogP 4.63, HBA 4, HBD 1, PSA 55.76, QED 0.82
Compound (SMILES): COc1cc(/C=C2\CCC/C(=C\c3ccc(N(C)C)cc3)C2=O)cc(OC)c1
InChIKey: MTWBBTPEPAYVAA-KVOOEGMKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR cytoplasmic domain (amino acids 645 to 1186) (unknown origin) expressed in Sf9 cells assessed as reduction in enzyme autophosphorylation by DELFIA time resolved fluorometry
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 377.48, ALogP 4.99, HBA 4, HBD 0, PSA 38.77, QED 0.69
Compound (SMILES): COc1cc(/C=C2\CCC/C(=C\c3ccc(OC)c(O)c3)C2=O)cc(OC)c1
InChIKey: CNMLPAQHCYHPBA-BEQMOXJMSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR cytoplasmic domain (amino acids 645 to 1186) (unknown origin) expressed in Sf9 cells assessed as reduction in enzyme autophosphorylation by DELFIA time resolved fluorometry
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 380.44, ALogP 4.64, HBA 5, HBD 1, PSA 64.99, QED 0.77
Compound (SMILES): COc1ccc(/C=C2\CCC/C(=C\c3cc(OC)cc(OC)c3)C2=O)cc1
InChIKey: LTOWOGNRZKLJPH-GDAWTGGTSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR cytoplasmic domain (amino acids 645 to 1186) (unknown origin) expressed in Sf9 cells assessed as reduction in enzyme autophosphorylation by DELFIA time resolved fluorometry
Measurement: IC50 = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 364.44, ALogP 4.93, HBA 4, HBD 0, PSA 44.76, QED 0.71
Compound (SMILES): COc1cc(/C=C2\CCC/C(=C\c3cc(OC)cc(OC)c3)C2=O)cc(OC)c1
InChIKey: LCTMHSXNDBNPAF-GCBPPVMSSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 (unknown origin) expressed in human HepG2 cells after 5 hrs by ARE-driven luciferase reporter gene assay
Measurement: EC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 394.47, ALogP 4.94, HBA 5, HBD 0, PSA 53.99, QED 0.65
Compound (SMILES): COc1cc(/C=C2\CCC/C(=C\c3ccc(S(C)(=O)=O)cc3)C2=O)cc(OC)c1
InChIKey: KCKFFUAUNCDZHZ-GDAWTGGTSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR cytoplasmic domain (amino acids 645 to 1186) (unknown origin) expressed in Sf9 cells assessed as reduction in enzyme autophosphorylation by DELFIA time resolved fluorometry
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 412.51, ALogP 4.33, HBA 5, HBD 0, PSA 69.67, QED 0.68
Compound (SMILES): COc1cc(/C=C2\CCC/C(=C\c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)C2=O)cc(OC)c1
InChIKey: SNYZTPOUJHDPAX-ADYPVIEZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR cytoplasmic domain (amino acids 645 to 1186) (unknown origin) expressed in Sf9 cells assessed as reduction in enzyme autophosphorylation by DELFIA time resolved fluorometry
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 462.63, ALogP 7.22, HBA 4, HBD 1, PSA 55.76, QED 0.49
Compound (SMILES): COc1cc(/C=C/C(=O)O[C@H]2CC[C@H](N(C)[C@H]3CC[C@H](OC(=O)c4cc(OC)c(OC)c(OC)c4)CC3)CC2)cc(OC)c1OC
InChIKey: GYWUGKYGQVCSEZ-JWDWKAQJSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein in human doxorubicin-resistant K562 cells assessed as half maximal increase of pirarubicin accumulation by spectrofluorometric analysis
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 641.76, ALogP 5.71, HBA 11, HBD 0, PSA 111.22, QED 0.2
Compound (SMILES): COc1cc(/C=C/C(=O)O[C@H]2CC[C@@H](N(C)[C@H]3CC[C@@H](OC(=O)c4cc(OC)c(OC)c(OC)c4)CC3)CC2)cc(OC)c1OC
InChIKey: GYWUGKYGQVCSEZ-HTNMWRMPSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein in human doxorubicin-resistant K562 cells assessed as half maximal increase of pirarubicin accumulation by spectrofluorometric analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 641.76, ALogP 5.71, HBA 11, HBD 0, PSA 111.22, QED 0.2
Compound (SMILES): CN1CCN(CCNC(=O)c2ccc3c(c2)C(=O)c2ccc(Nc4ccc(F)cc4F)cc2CC3)CC1
InChIKey: AIMSBLZESDKMLB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase in whole blood (unknown origin) assessed as lipopolysaccharide-stimulated TNF-alpha release by ELISA
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 504.58, ALogP 4.02, HBA 5, HBD 2, PSA 64.68, QED 0.53
Compound (SMILES): CN1CCN(CCCNC(=O)c2ccc3c(c2)C(=O)c2ccc(Nc4ccc(F)cc4F)cc2CC3)CC1
InChIKey: CSVJAHBRJPAYIS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase in whole blood (unknown origin) assessed as lipopolysaccharide-stimulated TNF-alpha release by ELISA
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 518.61, ALogP 4.41, HBA 5, HBD 2, PSA 64.68, QED 0.45
Compound (SMILES): CCOC(=O)CNC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2
InChIKey: LWIISLUWKVIQGN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase in whole blood (unknown origin) assessed as lipopolysaccharide-stimulated TNF-alpha release by ELISA
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 464.47, ALogP 4.33, HBA 5, HBD 2, PSA 84.5, QED 0.53
Compound (SMILES): COC(=O)CC[C@H](NC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2)C(=O)OC
InChIKey: STTSHEDSPVREJI-VWLOTQADSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase in whole blood (unknown origin) assessed as lipopolysaccharide-stimulated TNF-alpha release by ELISA
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 536.53, ALogP 4.26, HBA 7, HBD 2, PSA 110.8, QED 0.41
Compound (SMILES): CNC(=O)CC[C@H](NC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2)C(=O)NC
InChIKey: HLRFVWBIXRJVHC-VWLOTQADSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase in whole blood (unknown origin) assessed as lipopolysaccharide-stimulated TNF-alpha release by ELISA
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 534.56, ALogP 3.41, HBA 5, HBD 4, PSA 116.4, QED 0.35
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2
InChIKey: HRDCESMLBZWBIA-SANMLTNESA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase in whole blood (unknown origin) assessed as lipopolysaccharide-stimulated TNF-alpha release by ELISA
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 506.55, ALogP 5.36, HBA 5, HBD 2, PSA 84.5, QED 0.42
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2)C(=O)O
InChIKey: YTQKMHHLJZGVMM-VWLOTQADSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase (unknown origin) by ELISA
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 492.52, ALogP 5.27, HBA 4, HBD 3, PSA 95.5, QED 0.42
Compound (SMILES): COC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2
InChIKey: NNBDNXDPELULMX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase in whole blood (unknown origin) assessed as lipopolysaccharide-stimulated TNF-alpha release by ELISA
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 393.39, ALogP 4.82, HBA 4, HBD 1, PSA 55.4, QED 0.65
Compound (SMILES): CCOC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2
InChIKey: AVVWWKQXUYIACL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase in whole blood (unknown origin) assessed as lipopolysaccharide-stimulated TNF-alpha release by ELISA
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 407.42, ALogP 5.21, HBA 4, HBD 1, PSA 55.4, QED 0.6
Compound (SMILES): CCCOC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2
InChIKey: CSTIEFKDZNWZME-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase in whole blood (unknown origin) assessed as lipopolysaccharide-stimulated TNF-alpha release by ELISA
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 421.44, ALogP 5.6, HBA 4, HBD 1, PSA 55.4, QED 0.54
Compound (SMILES): CC(=O)Oc1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2
InChIKey: WKGJZJJNZUPMAV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase in whole blood (unknown origin) assessed as lipopolysaccharide-stimulated TNF-alpha release by ELISA
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 393.39, ALogP 4.96, HBA 4, HBD 1, PSA 55.4, QED 0.5
Compound (SMILES): O=C(OCCO)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2
InChIKey: FJFRBMVKHFUJHL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase in whole blood (unknown origin) assessed as lipopolysaccharide-stimulated TNF-alpha release by ELISA
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 423.42, ALogP 4.19, HBA 5, HBD 2, PSA 75.63, QED 0.6
Compound (SMILES): O=C(OCCN1CCOCC1)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2
InChIKey: MMYSIIRSPASJEJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase in whole blood (unknown origin) assessed as lipopolysaccharide-stimulated TNF-alpha release by ELISA
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 492.52, ALogP 4.53, HBA 6, HBD 1, PSA 67.87, QED 0.51
Compound (SMILES): O=C(NCCN1CCOCC1)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)c(NC(=O)c4ccccc4)c3)cc1CC2
InChIKey: JWZSSEWMVYKYKW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase in whole blood (unknown origin) assessed as lipopolysaccharide-stimulated TNF-alpha release by ELISA
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 592.67, ALogP 5.21, HBA 6, HBD 3, PSA 99.77, QED 0.26
Compound (SMILES): O=C(Nc1cc(Nc2ccc3c(c2)CCc2ccccc2C3=O)c(F)cc1F)c1ccccc1
InChIKey: IIJQPRIMJBUHFD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase in whole blood (unknown origin) assessed as lipopolysaccharide-stimulated TNF-alpha release by ELISA
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 454.48, ALogP 6.29, HBA 3, HBD 2, PSA 58.2, QED 0.38
Compound (SMILES): O=C(CNc1nccc2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@@](O)(c3cncs3)CC2)C1
InChIKey: NFRZZRGASVENJS-RXAXNXDRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as [3H]astemizole binding activity
Measurement: IC50 = 32900 nM (pChEMBL 4.480000019073486)
Descriptors: MW 505.57, ALogP 3.75, HBA 7, HBD 3, PSA 90.38, QED 0.47
Compound (SMILES): O=C(CNc1nncc2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@@](O)(c3cncs3)CC2)C1
InChIKey: BNPNULATZGBRTD-VVOJOOEHSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity against human CCR2 in human THP1 cells using [I125]MCP-1 by scintillation counting
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 506.55, ALogP 3.15, HBA 8, HBD 3, PSA 103.27, QED 0.47
Compound (SMILES): O=C(CNc1nccc2ncc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@@](O)(c3cncs3)CC2)C1
InChIKey: SMYCACLLALUJTH-CIEDQVTBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as [3H]astemizole binding activity
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 506.55, ALogP 3.15, HBA 8, HBD 3, PSA 103.27, QED 0.47
Compound (SMILES): CCO[C@@H]1C[C@@H]2CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C3CCC(F)(F)CC3)[C@H](C(=O)N[C@@H]3CCOc4ccccc43)CN2C1
InChIKey: WQLHYSFOEZZZDD-QAPMSZJWSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Inhibition of human recombinant His-tagged cIAP1 protein BIR3 domain (250 to 350 amino acid residues) using biotinylated-Smac as substrate after overnight incubation by HTRF assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 605.73, ALogP 2.23, HBA 7, HBD 3, PSA 112.24, QED 0.4
Compound (SMILES): CC[C@H](C)[C@H](OCc1ccccc1)[C@H]1[C@H]([N+](=O)[O-])[C@H](c2ccccc2)N[C@]1(C)C(=O)NCCCC(=O)O
InChIKey: YKTQCNRQDSRVTE-PWSGGEEBSA-N
Target: Integrin alpha-L (SINGLE PROTEIN), Homo sapiens
UniProt: P20701
Assay: Binding affinity to I-domain of human integrin alphaL (amino acid residues 128 to 307) plus initial methionine expressed in Escherichia coli by NMR spectroscopy
Measurement: Kd = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 511.62, ALogP 3.96, HBA 6, HBD 3, PSA 130.8, QED 0.21
Compound (SMILES): NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1cc(-c2ccccc2)no1)CP(=O)(O)c1ccc(Br)cc1
InChIKey: RXBMEHOLQJITJI-LEOXJPRUSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Binding affinity to human MMP12 catalytic domain (98 to 266) by isothermal titration calorimetry
Measurement: Ki = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 707.47, ALogP 2.04, HBA 8, HBD 6, PSA 239.22, QED 0.11
Compound (SMILES): C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1cc(-c2ccc(-c3cccc(Cl)c3)cc2)no1)CP(=O)(O)c1ccc(Br)cc1)C(N)=O
InChIKey: LIUMDGLYGBIKBM-SFYKDHMMSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Binding affinity to human MMP12 catalytic domain (98 to 266) by isothermal titration calorimetry
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 701.94, ALogP 4.67, HBA 6, HBD 4, PSA 164.62, QED 0.16
Compound (SMILES): C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1cc(-c2ccccc2)no1)CP(=O)(O)c1ccc(Br)cc1)C(N)=O
InChIKey: HXHLWPVBBLIGJV-XYJFISCASA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Binding affinity to human MMP12 catalytic domain (98 to 266) by isothermal titration calorimetry
Measurement: Ki = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 591.4, ALogP 2.35, HBA 6, HBD 4, PSA 164.62, QED 0.25
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2c(C)c(C)sc21
InChIKey: AFIXFFULGZXNJF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as forskolin-stimulated [3H]cyclic-AMP accumulation by scintillation counting analysis
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 426.63, ALogP 5.57, HBA 4, HBD 1, PSA 51.1, QED 0.61
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n2ncnc12
InChIKey: RGXIGVIQTHRPTP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as forskolin-stimulated [3H]cyclic-AMP accumulation by scintillation counting analysis
Measurement: EC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 383.5, ALogP 2.78, HBA 6, HBD 1, PSA 81.29, QED 0.78
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n2nc(-c3ccccc3)nc12
InChIKey: XWPJLGDKHKMXNQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2 receptor expressed in CHO cell membranes after 60 mins by scintillation counting analysis
Measurement: Ki = 3.58 nM (pChEMBL 8.449999809265137)
Descriptors: MW 459.59, ALogP 4.45, HBA 6, HBD 1, PSA 81.29, QED 0.53
Compound (SMILES): CCCCCCC(C)(C)c1cc(OC)c([C@@H]2C=C(CO)[C@H]3C[C@@H]2C3(C)C)c(OC)c1
InChIKey: CFMRIVODIXTERW-VSKRKVRLSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Inverse agonist activity at mouse CB2 receptor expressed in HEK293 cells assessed as inhibition of forskolin-mediated cAMP accumulation after 5 mins by fluorescence assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 414.63, ALogP 6.63, HBA 3, HBD 1, PSA 38.69, QED 0.34
Compound (SMILES): CCCCCn1cc(C(=O)Nc2ccccc2)c(=O)c2c(C)nn(C)c21
InChIKey: VRJHLQCRQKFOQK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as forskolin-stimulated [3H]cyclic-AMP accumulation by scintillation counting analysis
Measurement: EC50 = 2159 nM (pChEMBL 5.670000076293945)
Descriptors: MW 352.44, ALogP 3.49, HBA 5, HBD 1, PSA 68.92, QED 0.69
Compound (SMILES): CCCCCn1cc(C(=O)Nc2ccc(OC)cc2)c(=O)c2c(C)nn(C)c21
InChIKey: AIAGUSOMSQCWDK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2 receptor expressed in CHO cell membranes after 60 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 382.46, ALogP 3.49, HBA 6, HBD 1, PSA 78.15, QED 0.63
Compound (SMILES): CCCCCn1cc(C(=O)Nc2ccc(F)cc2)c(=O)c2c(C)nn(C)c21
InChIKey: LQIDSALQLDMRCB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2 receptor expressed in CHO cell membranes after 60 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 370.43, ALogP 3.63, HBA 5, HBD 1, PSA 68.92, QED 0.67
Compound (SMILES): CCCCCn1cc(C(=O)NCc2ccccc2)c(=O)c2c(C)nn(C)c21
InChIKey: XKFBHGPWMSXLFC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2 receptor expressed in CHO cell membranes after 60 mins by scintillation counting analysis
Measurement: Ki = 3652 nM (pChEMBL 5.440000057220459)
Descriptors: MW 366.47, ALogP 3.16, HBA 5, HBD 1, PSA 68.92, QED 0.65
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCC2)c(=O)c2c(CC)nn(C)c21
InChIKey: SFIYKAOEKVQMFE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as forskolin-stimulated [3H]cyclic-AMP accumulation by scintillation counting analysis
Measurement: EC50 = 2348 nM (pChEMBL 5.630000114440918)
Descriptors: MW 372.51, ALogP 3.55, HBA 5, HBD 1, PSA 68.92, QED 0.76
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2c(CC)nn(C)c21
InChIKey: JGBRLAUJLHTDKZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as forskolin-stimulated [3H]cyclic-AMP accumulation by scintillation counting analysis
Measurement: EC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 424.59, ALogP 4.19, HBA 5, HBD 1, PSA 68.92, QED 0.68
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCC2)c(=O)c2c(C(C)(C)C)nn(C)c21
InChIKey: LHMQBWFULYGLMM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2 receptor expressed in CHO cell membranes after 60 mins by scintillation counting analysis
Measurement: Ki = 3526 nM (pChEMBL 5.449999809265137)
Descriptors: MW 400.57, ALogP 4.29, HBA 5, HBD 1, PSA 68.92, QED 0.74
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2c(C(C)(C)C)nn(C)c21
InChIKey: HVARCGCHTAQUHJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as forskolin-stimulated [3H]cyclic-AMP accumulation by scintillation counting analysis
Measurement: EC50 = 1764 nM (pChEMBL 5.75)
Descriptors: MW 452.64, ALogP 4.92, HBA 5, HBD 1, PSA 68.92, QED 0.63
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCC2)c(=O)c2cnn(C)c21
InChIKey: JLRWXZDRAZQWDA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as forskolin-stimulated [3H]cyclic-AMP accumulation by scintillation counting analysis
Measurement: EC50 = 872 nM (pChEMBL 6.059999942779541)
Descriptors: MW 344.46, ALogP 2.99, HBA 5, HBD 1, PSA 68.92, QED 0.82
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCCC2)c(=O)c2cnn(C)c21
InChIKey: MNNZEZWGQJQHEV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as forskolin-stimulated [3H]cyclic-AMP accumulation by scintillation counting analysis
Measurement: EC50 = 404 nM (pChEMBL 6.389999866485596)
Descriptors: MW 358.49, ALogP 3.38, HBA 5, HBD 1, PSA 68.92, QED 0.64
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cnn(C)c21
InChIKey: PUUYIGONXWIUKO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as forskolin-stimulated [3H]cyclic-AMP accumulation by scintillation counting analysis
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 396.54, ALogP 3.62, HBA 5, HBD 1, PSA 68.92, QED 0.76
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCC2)c(=O)c2c(-c3ccccc3)nn(C)c21
InChIKey: WVICZDPAZBDYEW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2 receptor expressed in CHO cell membranes after 60 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 420.56, ALogP 4.65, HBA 5, HBD 1, PSA 68.92, QED 0.57
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCCC2)c(=O)c2c(-c3ccccc3)nn(C)c21
InChIKey: YSCQWHZQNIOJFL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2 receptor expressed in CHO cell membranes after 60 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 434.58, ALogP 5.04, HBA 5, HBD 1, PSA 68.92, QED 0.42
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCC2)c(=O)c2c(-c3ccc(Cl)cc3)nn(C)c21
InChIKey: BWAUZVRXILHVNY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2 receptor expressed in CHO cell membranes after 60 mins by scintillation counting analysis
Measurement: Ki = 3620 nM (pChEMBL 5.440000057220459)
Descriptors: MW 455, ALogP 5.31, HBA 5, HBD 1, PSA 68.92, QED 0.49
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCCC2)c(=O)c2c(-c3ccc(Cl)cc3)nn(C)c21
InChIKey: ARVFXAYGEHUEPX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2 receptor expressed in CHO cell membranes after 60 mins by scintillation counting analysis
Measurement: Ki = 2830 nM (pChEMBL 5.550000190734863)
Descriptors: MW 469.03, ALogP 5.7, HBA 5, HBD 1, PSA 68.92, QED 0.36
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCC2)c(=O)c2c(C)noc21
InChIKey: BMNUQAZPOQDTNO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as forskolin-stimulated [3H]cyclic-AMP accumulation by scintillation counting analysis
Measurement: EC50 = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 345.44, ALogP 3.55, HBA 5, HBD 1, PSA 77.13, QED 0.81
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCCC2)c(=O)c2c(C)noc21
InChIKey: KSNNTOPCPZZHSP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as forskolin-stimulated [3H]cyclic-AMP accumulation by scintillation counting analysis
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 359.47, ALogP 3.94, HBA 5, HBD 1, PSA 77.13, QED 0.63
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2c(C)noc21
InChIKey: BBFSXGGHVLOEMF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as forskolin-stimulated [3H]cyclic-AMP accumulation by scintillation counting analysis
Measurement: EC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 397.52, ALogP 4.19, HBA 5, HBD 1, PSA 77.13, QED 0.74
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCC2)c(=O)c2c(C)csc21
InChIKey: FZAWWBUFWDNIHB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as forskolin-stimulated [3H]cyclic-AMP accumulation by scintillation counting analysis
Measurement: EC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 360.52, ALogP 4.62, HBA 4, HBD 1, PSA 51.1, QED 0.76
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCCC2)c(=O)c2c(C)csc21
InChIKey: OZBJFLMZWUDPCT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as forskolin-stimulated [3H]cyclic-AMP accumulation by scintillation counting analysis
Measurement: EC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 374.55, ALogP 5.01, HBA 4, HBD 1, PSA 51.1, QED 0.57
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2c(C)csc21
InChIKey: HRLKLBHUUARAHR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as forskolin-stimulated [3H]cyclic-AMP accumulation by scintillation counting analysis
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 412.6, ALogP 5.26, HBA 4, HBD 1, PSA 51.1, QED 0.66
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCC2)c(=O)c2c(C)nn(C)c21
InChIKey: QWWIQCNBCCSETJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as forskolin-stimulated [3H]cyclic-AMP accumulation by scintillation counting analysis
Measurement: EC50 = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 358.49, ALogP 3.3, HBA 5, HBD 1, PSA 68.92, QED 0.81
Compound (SMILES): CCCCn1cc(C(=O)NC2CCCCC2)c(=O)c2c(C)nn(C)c21
InChIKey: CCRVBVOPXQWFCB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as forskolin-stimulated [3H]cyclic-AMP accumulation by scintillation counting analysis
Measurement: EC50 = 1895 nM (pChEMBL 5.71999979019165)
Descriptors: MW 344.46, ALogP 2.91, HBA 5, HBD 1, PSA 68.92, QED 0.91
Compound (SMILES): CCCn1cc(C(=O)NC2CCCCC2)c(=O)c2c(C)nn(C)c21
InChIKey: ODPUKHOCHODROO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2 receptor expressed in CHO cell membranes after 60 mins by scintillation counting analysis
Measurement: Ki = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 330.43, ALogP 2.52, HBA 5, HBD 1, PSA 68.92, QED 0.94
Compound (SMILES): C=CCn1cc(C(=O)NC2CCCCC2)c(=O)c2c(C)nn(C)c21
InChIKey: XDQKZKVOUNRTNF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as forskolin-stimulated [3H]cyclic-AMP accumulation by scintillation counting analysis
Measurement: EC50 = 587 nM (pChEMBL 6.230000019073486)
Descriptors: MW 328.42, ALogP 2.29, HBA 5, HBD 1, PSA 68.92, QED 0.88
Compound (SMILES): CCOCCn1cc(C(=O)NC2CCCCC2)c(=O)c2c(C)nn(C)c21
InChIKey: CFPCMFLPKKZGMJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2 receptor expressed in CHO cell membranes after 60 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 360.46, ALogP 2.14, HBA 6, HBD 1, PSA 78.15, QED 0.8
Compound (SMILES): Cc1nn(C)c2c1c(=O)c(C(=O)NC1CCCCC1)cn2CCCCC#N
InChIKey: PERSDNDAZVUCRW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2 receptor expressed in CHO cell membranes after 60 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 369.47, ALogP 2.8, HBA 6, HBD 1, PSA 92.71, QED 0.79
Compound (SMILES): CCCCCCn1cc(C(=O)NC2CCCCC2)c(=O)c2c(C)nn(C)c21
InChIKey: XRDHVWZYNOSNQZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as forskolin-stimulated [3H]cyclic-AMP accumulation by scintillation counting analysis
Measurement: EC50 = 1203 nM (pChEMBL 5.920000076293945)
Descriptors: MW 372.51, ALogP 3.69, HBA 5, HBD 1, PSA 68.92, QED 0.75
Compound (SMILES): Cc1nn(C)c2c1c(=O)c(C(=O)NC1CCCCC1)cn2Cc1ccccc1
InChIKey: JYEFPJKEFHNPMZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as forskolin-stimulated [3H]cyclic-AMP accumulation by scintillation counting analysis
Measurement: EC50 = 3824 nM (pChEMBL 5.420000076293945)
Descriptors: MW 378.48, ALogP 3.15, HBA 5, HBD 1, PSA 68.92, QED 0.76
Compound (SMILES): Cc1ccc(Cn2cc(C(=O)NC3CCCCC3)c(=O)c3c(C)nn(C)c32)cc1
InChIKey: RNLCRGRXTZFYLG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2 receptor expressed in CHO cell membranes after 60 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 392.5, ALogP 3.46, HBA 5, HBD 1, PSA 68.92, QED 0.74
Compound (SMILES): Cc1nn(C)c2c1c(=O)c(C(=O)NC1CCCCC1)cn2CCN1CCOCC1
InChIKey: RGOYFUXOVMJGSI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2 receptor expressed in CHO cell membranes after 60 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 401.51, ALogP 1.44, HBA 7, HBD 1, PSA 81.39, QED 0.82
Compound (SMILES): CCCCCn1cc(C(=O)NCC2CCCCC2)c(=O)c2c(C)nn(C)c21
InChIKey: VLCRLODYWJIILG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as forskolin-stimulated [3H]cyclic-AMP accumulation by scintillation counting analysis
Measurement: EC50 = 1562 nM (pChEMBL 5.809999942779541)
Descriptors: MW 372.51, ALogP 3.54, HBA 5, HBD 1, PSA 68.92, QED 0.76
Compound (SMILES): CCCCCn1cc(C(=O)N[C@H]2CC[C@H](C)CC2)c(=O)c2c(C)nn(C)c21
InChIKey: SGCIQRTVVCWDMN-KOMQPUFPSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as forskolin-stimulated [3H]cyclic-AMP accumulation by scintillation counting analysis
Measurement: EC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 372.51, ALogP 3.54, HBA 5, HBD 1, PSA 68.92, QED 0.79
Compound (SMILES): CCCCCn1cc(C(=O)N[C@H]2CC[C@@H](C)CC2)c(=O)c2c(C)nn(C)c21
InChIKey: SGCIQRTVVCWDMN-FZNQNYSPSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as forskolin-stimulated [3H]cyclic-AMP accumulation by scintillation counting analysis
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 372.51, ALogP 3.54, HBA 5, HBD 1, PSA 68.92, QED 0.79
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCCC2)c(=O)c2c(C)nn(C)c21
InChIKey: KEWRWAAUFINIRH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as forskolin-stimulated [3H]cyclic-AMP accumulation by scintillation counting analysis
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 372.51, ALogP 3.69, HBA 5, HBD 1, PSA 68.92, QED 0.62
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2c(C)nn(C)c21
InChIKey: OBTIUCWWJXZKHI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as forskolin-stimulated [3H]cyclic-AMP accumulation by scintillation counting analysis
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 410.56, ALogP 3.93, HBA 5, HBD 1, PSA 68.92, QED 0.73
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(C)(CC(C)(C4)C2)C3)c(=O)c2c(C)nn(C)c21
InChIKey: JGJAHDJMUVNSEP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as forskolin-stimulated [3H]cyclic-AMP accumulation by scintillation counting analysis
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 438.62, ALogP 4.71, HBA 5, HBD 1, PSA 68.92, QED 0.66
Compound (SMILES): CCCCCn1cc(C(=O)NC(C)CCC(C)C)c(=O)c2c(C)nn(C)c21
InChIKey: XXPWCWGFJLGBFN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as forskolin-stimulated [3H]cyclic-AMP accumulation by scintillation counting analysis
Measurement: EC50 = 827 nM (pChEMBL 6.079999923706055)
Descriptors: MW 374.53, ALogP 3.79, HBA 5, HBD 1, PSA 68.92, QED 0.68
Compound (SMILES): CCCCC(C=O)NC(=O)C(CC(C)C)NC(=O)OCc1ccc(Br)cc1
InChIKey: UEDKSAKLZBMNMA-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K (unknown origin)
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 441.37, ALogP 3.96, HBA 4, HBD 2, PSA 84.5, QED 0.51
Compound (SMILES): CCCCC(NC(=O)OCC1(c2ccc(F)cc2)CCC1)C(=O)C(=O)Nc1ccn[nH]1
InChIKey: OONAUXJVVJPGFH-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: IC50 = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 430.48, ALogP 3.46, HBA 5, HBD 3, PSA 113.18, QED 0.5
Compound (SMILES): CC/C(=N\NC(N)=S)c1ccc(OCc2ccc(C(=O)OC)cc2)c(OC)c1
InChIKey: FXCOVEDPUDBTMM-CJLVFECKSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant His-tagged cathepsin K using Cbz-Phe-Arg-AMC as substrate incubated for 30 mins prior to substrate addition by FRET assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 401.49, ALogP 3.01, HBA 6, HBD 2, PSA 95.17, QED 0.3
Compound (SMILES): CC1(C)CC(=O)NC1(C)C#N
InChIKey: XSNDYKMDVGHMMH-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant His-tagged cathepsin K using Cbz-Phe-Arg-AMC as substrate incubated for 30 mins prior to substrate addition by FRET assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 152.2, ALogP 0.81, HBA 2, HBD 1, PSA 52.89, QED 0.56
Compound (SMILES): C[N+]12CCC(CC1)C(=O)[C@@H]2COc1ccccc1
InChIKey: JLBLZZJTBWRDKZ-UGWHAMFMSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant His-tagged cathepsin K using Cbz-Phe-Arg-AMC as substrate incubated for 30 mins prior to substrate addition by FRET assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 246.33, ALogP 1.87, HBA 2, HBD 0, PSA 26.3, QED 0.76
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCN(C/C=C/S(=O)(=O)c3ccccc3)CC2)cc1
InChIKey: ZXGRNMOAKCJNEC-AYSLTRBKSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant His-tagged cathepsin K using Cbz-Phe-Arg-AMC as substrate incubated for 30 mins prior to substrate addition by FRET assay
Measurement: IC50 = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 387.46, ALogP 2.7, HBA 6, HBD 0, PSA 83.76, QED 0.56
Compound (SMILES): O=S(=O)(/C=C/c1ccc(C(F)(F)F)cc1)c1ccc(-c2csc(-c3ccccc3)n2)cc1
InChIKey: RPNMXILYMWZFIB-CCEZHUSRSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant His-tagged cathepsin K using Cbz-Phe-Arg-AMC as substrate incubated for 30 mins prior to substrate addition by FRET assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 471.53, ALogP 6.94, HBA 4, HBD 0, PSA 47.03, QED 0.32
Compound (SMILES): CCCCS(=O)(=O)/C=C/C1C2C=CC(C2)C1S(=O)(=O)CCCC
InChIKey: JXCBAZUXWWKMNG-FMIVXFBMSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant His-tagged cathepsin K using Cbz-Phe-Arg-AMC as substrate incubated for 30 mins prior to substrate addition by FRET assay
Measurement: IC50 = 21400 nM (pChEMBL 4.670000076293945)
Descriptors: MW 360.54, ALogP 3.12, HBA 4, HBD 0, PSA 68.28, QED 0.59
Compound (SMILES): CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NCC(=O)CNC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
InChIKey: APGQPPIXNOCMOK-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K (unknown origin)
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 582.7, ALogP 3.47, HBA 7, HBD 4, PSA 151.93, QED 0.24
Compound (SMILES): CC(C)CC(NC(=O)c1ccncc1)C(=O)NCC(=O)CNS(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: MOMCEXADCCCZFN-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K (unknown origin)
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 538.63, ALogP 2.68, HBA 7, HBD 3, PSA 143.56, QED 0.3