lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(Nc2ncc(-c3ccncn3)c(-c3ccco3)n2)cn1
InChIKey: KFVNLZHVGOLGOY-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2B receptor expressed in HEK293 cells
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 346.35, ALogP 3.34, HBA 8, HBD 1, PSA 98.85, QED 0.59
Compound (SMILES): COc1ncc(Nc2ncc(-c3ccncn3)c(-c3ccco3)n2)cn1
InChIKey: ONXHHAADYYTDKN-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2B receptor expressed in HEK293 cells
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 347.34, ALogP 2.74, HBA 9, HBD 1, PSA 111.74, QED 0.58
Compound (SMILES): N#Cc1cncc(Nc2ncc(-c3ccncn3)c(-c3ccco3)n2)c1
InChIKey: NXCTZWROGMLVKP-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2B receptor expressed in HEK293 cells
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 341.33, ALogP 3.2, HBA 8, HBD 1, PSA 113.41, QED 0.6
Compound (SMILES): [O-][n+]1cccc(Nc2ncc(-c3ccncn3)c(-c3ccco3)n2)c1
InChIKey: UOPAUGXJSSLKIS-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2B receptor expressed in HEK293 cells
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 332.32, ALogP 2.57, HBA 7, HBD 1, PSA 103.67, QED 0.45
Compound (SMILES): O=c1ccc(Nc2ncc(-c3ccncn3)c(-c3ccco3)n2)c[nH]1
InChIKey: FCQHLVOBGNNKBH-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2B receptor expressed in HEK293 cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 332.32, ALogP 2.63, HBA 7, HBD 2, PSA 109.59, QED 0.59
Compound (SMILES): Cn1cc(Nc2ncc(-c3ccncn3)c(-c3ccco3)n2)ccc1=O
InChIKey: ZTVPMYBJPZDOKZ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2B receptor expressed in HEK293 cells
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 346.35, ALogP 2.64, HBA 8, HBD 1, PSA 98.73, QED 0.61
Compound (SMILES): O=c1ccc(Nc2ncc(-c3ccncn3)c(-c3ccco3)n2)cn1CC1CC1
InChIKey: KFXYTFPWHUKNNC-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2B receptor expressed in HEK293 cells
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 386.42, ALogP 3.51, HBA 8, HBD 1, PSA 98.73, QED 0.54
Compound (SMILES): O=C(O)C[C@@H](O)C(=O)O
InChIKey: BJEPYKJPYRNKOW-UWTATZPHSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 134.09, ALogP -1.09, HBA 3, HBD 3, PSA 94.83, QED 0.46
Compound (SMILES): O=C(OCc1ccco1)c1cnc(N2CCOCC2)nc1C(F)(F)F
InChIKey: DQOAOPQIFCPQRA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in Saccharomyces cerevisiae cells
Measurement: EC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 357.29, ALogP 2.28, HBA 7, HBD 0, PSA 77.69, QED 0.78
Compound (SMILES): O=C(NCc1ccco1)c1cnc(Nc2ccccc2)nc1C(F)(F)F
InChIKey: NALLPCOQEUXYGP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in Saccharomyces cerevisiae cells
Measurement: EC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 362.31, ALogP 3.76, HBA 5, HBD 2, PSA 80.05, QED 0.72
Compound (SMILES): O=C(O)CC/C=C(\C(=O)O)[C@@H](O)C(=O)O
InChIKey: QDXKDNNEMCNNFM-FNMXCOMKSA-N
Target: Homoisocitrate dehydrogenase, mitochondrial (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P40495
Assay: Inhibition of Saccharomyces cerevisiae homoisocitrate dehydrogenase expressed in Escherichia coli Rosetta cells above 10 mM
Measurement: Ki = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 218.16, ALogP -0.69, HBA 4, HBD 4, PSA 132.13, QED 0.43
Compound (SMILES): O=C(NCc1ccccc1)c1cnc(Nc2ccccc2)nc1C(F)(F)F
InChIKey: APYYXPGNCKIJNP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in Saccharomyces cerevisiae cells
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 372.35, ALogP 4.17, HBA 4, HBD 2, PSA 66.91, QED 0.71
Compound (SMILES): COc1ccccc1Nc1ncc(C(=O)NCc2ccccc2)c(C(F)(F)F)n1
InChIKey: JGYRLGIXABJZGY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in Saccharomyces cerevisiae cells
Measurement: EC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 402.38, ALogP 4.18, HBA 5, HBD 2, PSA 76.14, QED 0.65
Compound (SMILES): COc1cccc(Nc2ncc(C(=O)NCc3ccccc3)c(C(F)(F)F)n2)c1
InChIKey: OBSGYQYVIQISNF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in Saccharomyces cerevisiae cells
Measurement: EC50 = 465 nM (pChEMBL 6.329999923706055)
Descriptors: MW 402.38, ALogP 4.18, HBA 5, HBD 2, PSA 76.14, QED 0.65
Compound (SMILES): COc1ccc(Nc2ncc(C(=O)NCc3ccccc3)c(C(F)(F)F)n2)cc1
InChIKey: KNSLTFSMWROIDG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in Saccharomyces cerevisiae cells
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 402.38, ALogP 4.18, HBA 5, HBD 2, PSA 76.14, QED 0.65
Compound (SMILES): CC(C)(C)c1ccc(Nc2ncc(C(=O)NCc3ccccc3)c(C(F)(F)F)n2)cc1
InChIKey: YXAJNYCCMAKGTK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in Saccharomyces cerevisiae cells
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 428.46, ALogP 5.47, HBA 4, HBD 2, PSA 66.91, QED 0.57
Compound (SMILES): CC(=O)Nc1cccc(Nc2ncc(C(=O)NCc3ccccc3)c(C(F)(F)F)n2)c1
InChIKey: UOFLBODIZRAHMR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in Saccharomyces cerevisiae cells
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 429.4, ALogP 4.13, HBA 5, HBD 3, PSA 96.01, QED 0.55
Compound (SMILES): CC(=O)Nc1ccc(Nc2ncc(C(=O)NCc3ccccc3)c(C(F)(F)F)n2)cc1
InChIKey: BXVXTQKQOYYDBA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in Saccharomyces cerevisiae cells
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 429.4, ALogP 4.13, HBA 5, HBD 3, PSA 96.01, QED 0.55
Compound (SMILES): O=C(NCc1ccccc1)c1cnc(Nc2ccccc2Cl)nc1C(F)(F)F
InChIKey: UQKCDBSOORATGD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in Saccharomyces cerevisiae cells
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 406.8, ALogP 4.82, HBA 4, HBD 2, PSA 66.91, QED 0.64
Compound (SMILES): O=C(NCc1ccccc1)c1cnc(Nc2cccc(Cl)c2)nc1C(F)(F)F
InChIKey: TUMPZHKKBKEKOX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in Saccharomyces cerevisiae cells
Measurement: EC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 406.8, ALogP 4.82, HBA 4, HBD 2, PSA 66.91, QED 0.64
Compound (SMILES): O=C(NCc1ccccc1)c1cnc(Nc2ccc(Cl)cc2)nc1C(F)(F)F
InChIKey: WHAOAQNRSCUMBZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in Saccharomyces cerevisiae cells
Measurement: EC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 406.8, ALogP 4.82, HBA 4, HBD 2, PSA 66.91, QED 0.64
Compound (SMILES): N#Cc1cccc(Nc2ncc(C(=O)NCc3ccccc3)c(C(F)(F)F)n2)c1
InChIKey: NYHVGXBGURCTLR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in Saccharomyces cerevisiae cells
Measurement: EC50 = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 397.36, ALogP 4.04, HBA 5, HBD 2, PSA 90.7, QED 0.68
Compound (SMILES): N#Cc1ccc(Nc2ncc(C(=O)NCc3ccccc3)c(C(F)(F)F)n2)cc1
InChIKey: KZLIJGNNWZPCNZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in Saccharomyces cerevisiae cells
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 397.36, ALogP 4.04, HBA 5, HBD 2, PSA 90.7, QED 0.68
Compound (SMILES): O=C(NCc1ccccc1)c1cnc(Nc2cccc(F)c2)nc1C(F)(F)F
InChIKey: GGNMVLNVEUGZFG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in Saccharomyces cerevisiae cells
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 390.34, ALogP 4.31, HBA 4, HBD 2, PSA 66.91, QED 0.64
Compound (SMILES): O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCC(N2CCC(c3ccccc3)CC2)C1
InChIKey: KNQRIAFMOANTIX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]hMCP1 from human CCR2 receptor expressed in human monocytes
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 498.51, ALogP 6.39, HBA 2, HBD 1, PSA 32.34, QED 0.48
Compound (SMILES): O=C(NCc1ccccc1)c1cnc(Nc2cccc(Br)c2)nc1C(F)(F)F
InChIKey: WNMQPWQBAQJZNT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in Saccharomyces cerevisiae cells
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 451.25, ALogP 4.93, HBA 4, HBD 2, PSA 66.91, QED 0.58
Compound (SMILES): O=C(NCc1ccccc1Cl)c1cnc(Nc2cccc(Cl)c2)nc1C(F)(F)F
InChIKey: PKUQNCZXTZGBPM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in Saccharomyces cerevisiae cells
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 441.24, ALogP 5.48, HBA 4, HBD 2, PSA 66.91, QED 0.55
Compound (SMILES): O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1CC[C@@H](N2CCC(c3ccccc3)CC2)C1
InChIKey: KNQRIAFMOANTIX-NZQKXSOJSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]hMCP1 from human CCR2 receptor expressed in human monocytes
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 498.51, ALogP 6.39, HBA 2, HBD 1, PSA 32.34, QED 0.48
Compound (SMILES): O=C(NCc1cccc(Cl)c1)c1cnc(Nc2cccc(Cl)c2)nc1C(F)(F)F
InChIKey: GGZNILKDWVQZEY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in Saccharomyces cerevisiae cells
Measurement: EC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 441.24, ALogP 5.48, HBA 4, HBD 2, PSA 66.91, QED 0.55
Compound (SMILES): COc1ccccc1CNC(=O)c1cnc(Nc2cccc(Cl)c2)nc1C(F)(F)F
InChIKey: FZABMASTLFDQOL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in Saccharomyces cerevisiae cells
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 436.82, ALogP 4.83, HBA 5, HBD 2, PSA 76.14, QED 0.58
Compound (SMILES): COc1cccc(CNC(=O)c2cnc(Nc3cccc(Cl)c3)nc2C(F)(F)F)c1
InChIKey: AKRADNLOOALELB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in Saccharomyces cerevisiae cells
Measurement: EC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 436.82, ALogP 4.83, HBA 5, HBD 2, PSA 76.14, QED 0.58
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)c1cnc(Nc2cccc(Cl)c2)nc1C(F)(F)F
InChIKey: ZFDKSFGRFWYNSB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in Saccharomyces cerevisiae cells
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 441.24, ALogP 5.48, HBA 4, HBD 2, PSA 66.91, QED 0.55
Compound (SMILES): COc1ccc(CNC(=O)c2cnc(Nc3cccc(Cl)c3)nc2C(F)(F)F)cc1
InChIKey: MEXBJYRZNIYVQS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in Saccharomyces cerevisiae cells
Measurement: EC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 436.82, ALogP 4.83, HBA 5, HBD 2, PSA 76.14, QED 0.58
Compound (SMILES): O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1CC[C@@H](N2CCC3(C=Cc4ccccc43)CC2)C1
InChIKey: PAROAZXVAZZOGY-NZQKXSOJSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]hMCP1 from human CCR2 receptor expressed in human monocytes
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 522.53, ALogP 6.57, HBA 2, HBD 1, PSA 32.34, QED 0.46
Compound (SMILES): N#Cc1ccc(CNC(=O)c2cnc(Nc3cccc(Cl)c3)nc2C(F)(F)F)cc1
InChIKey: IFNWWRCCZWFDGV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in Saccharomyces cerevisiae cells
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 431.81, ALogP 4.69, HBA 5, HBD 2, PSA 90.7, QED 0.61
Compound (SMILES): C[C@H]1CN([C@@H]2CC[C@H](C(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)CC[C@@]12C=Cc1ccccc12
InChIKey: MGXIAUQCPAQVBR-APPMPJGRSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]hMCP1 from human CCR2 receptor expressed in human monocytes
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 536.56, ALogP 6.82, HBA 2, HBD 1, PSA 32.34, QED 0.44
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1cnc(Nc2cccc(Cl)c2)nc1C(F)(F)F
InChIKey: XHWIJMYLOJKSST-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in Saccharomyces cerevisiae cells
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 424.79, ALogP 4.96, HBA 4, HBD 2, PSA 66.91, QED 0.57
Compound (SMILES): C[C@H]1CN([C@@H]2CC[C@](C)(C(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)CC[C@@]12C=Cc1ccccc12
InChIKey: UAKDPJAUOVRMIX-FRKLKZNZSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]hMCP1 from human CCR2 receptor expressed in human monocytes
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 550.59, ALogP 7.21, HBA 2, HBD 1, PSA 32.34, QED 0.41
Compound (SMILES): O=C(NCC1CCCCC1)c1cnc(Nc2cccc(Cl)c2)nc1C(F)(F)F
InChIKey: COHGAWYVUMIFCS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in Saccharomyces cerevisiae cells
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 412.84, ALogP 5.2, HBA 4, HBD 2, PSA 66.91, QED 0.71
Compound (SMILES): CC1C[C@@H](N2CC[C@@]3(C=Cc4ccccc43)[C@@H](C)C2)C[C@H]1C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: PAOZKBONXKGCEU-ZOKQQJCMSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]hMCP1 from human CCR2 receptor expressed in human monocytes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 550.59, ALogP 7.06, HBA 2, HBD 1, PSA 32.34, QED 0.41
Compound (SMILES): O=C(NCC1CCNCC1)c1cnc(Nc2cccc(Cl)c2)nc1C(F)(F)F
InChIKey: RECFRHNZTBDDOG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in Saccharomyces cerevisiae cells
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 413.83, ALogP 3.62, HBA 5, HBD 3, PSA 78.94, QED 0.7
Compound (SMILES): C[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](N2CCC3(C=Cc4ccccc43)CC2)C1
InChIKey: IPKKUXDCFVLCMQ-BVAGGSTKSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]hMCP1 from human CCR2 receptor expressed in human monocytes
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 536.56, ALogP 6.96, HBA 2, HBD 1, PSA 32.34, QED 0.43
Compound (SMILES): O=C(NCC1CCOCC1)c1cnc(Nc2cccc(Cl)c2)nc1C(F)(F)F
InChIKey: BIFWAJIKBGURHJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in Saccharomyces cerevisiae cells
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 414.82, ALogP 4.05, HBA 5, HBD 2, PSA 76.14, QED 0.77
Compound (SMILES): O=C(NCC1CCCC1)c1cnc(Nc2cccc(Cl)c2)nc1C(F)(F)F
InChIKey: JVVHLTXQSFRAFK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in Saccharomyces cerevisiae cells
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 398.82, ALogP 4.81, HBA 4, HBD 2, PSA 66.91, QED 0.76
Compound (SMILES): O=C(NCC1CCC1)c1cnc(Nc2cccc(Cl)c2)nc1C(F)(F)F
InChIKey: FOIIYTALCBINLZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in Saccharomyces cerevisiae cells
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 384.79, ALogP 4.42, HBA 4, HBD 2, PSA 66.91, QED 0.8
Compound (SMILES): O=C(NCC1(O)CCCCC1)c1cnc(Nc2cccc(Cl)c2)nc1C(F)(F)F
InChIKey: FIPRYNJHSXMAOS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in Saccharomyces cerevisiae cells
Measurement: EC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 428.84, ALogP 4.32, HBA 5, HBD 3, PSA 87.14, QED 0.66
Compound (SMILES): O=C(NCC1CC1)c1cnc(Nc2cccc(Cl)c2)nc1C(F)(F)F
InChIKey: FOXCLBURPNPMCG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in Saccharomyces cerevisiae cells
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 370.76, ALogP 4.03, HBA 4, HBD 2, PSA 66.91, QED 0.83
Compound (SMILES): O=C(NCC1CCOCC1)c1cnc(Nc2cccc(Cl)c2Cl)nc1C(F)(F)F
InChIKey: DVXXUVPPWJCRPF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in Saccharomyces cerevisiae cells
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 449.26, ALogP 4.7, HBA 5, HBD 2, PSA 76.14, QED 0.69
Compound (SMILES): O=C(NCC1CCOCC1)c1cnc(Nc2ccc(Cl)cc2Cl)nc1C(F)(F)F
InChIKey: TWQYWUXBZHPIIV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP release
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 449.26, ALogP 4.7, HBA 5, HBD 2, PSA 76.14, QED 0.69
Compound (SMILES): O=C(NCC1CCOCC1)c1cnc(Nc2cc(Cl)ccc2Cl)nc1C(F)(F)F
InChIKey: XOPBKIYVXXKHML-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in Saccharomyces cerevisiae cells
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 449.26, ALogP 4.7, HBA 5, HBD 2, PSA 76.14, QED 0.69
Compound (SMILES): O=C(NCC1CCOCC1)c1cnc(Nc2c(Cl)cccc2Cl)nc1C(F)(F)F
InChIKey: RHMUWKWAYUHWLB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in Saccharomyces cerevisiae cells
Measurement: EC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 449.26, ALogP 4.7, HBA 5, HBD 2, PSA 76.14, QED 0.69
Compound (SMILES): O=C(NCC1CCOCC1)c1cnc(Nc2ccc(Cl)c(Cl)c2)nc1C(F)(F)F
InChIKey: JOBKFJOPMWJCEM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in Saccharomyces cerevisiae cells
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 449.26, ALogP 4.7, HBA 5, HBD 2, PSA 76.14, QED 0.69
Compound (SMILES): O=C(NCC1CCOCC1)c1cnc(Nc2cc(Cl)cc(Cl)c2)nc1C(F)(F)F
InChIKey: APBBPNOWHFPBMZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in Saccharomyces cerevisiae cells
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 449.26, ALogP 4.7, HBA 5, HBD 2, PSA 76.14, QED 0.69
Compound (SMILES): O=C(NCC1CCOCC1)c1cnc(Nc2cccc(Cl)c2F)nc1C(F)(F)F
InChIKey: BUMBTDCRGILJJM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in Saccharomyces cerevisiae cells
Measurement: EC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 432.81, ALogP 4.19, HBA 5, HBD 2, PSA 76.14, QED 0.69
Compound (SMILES): O=C(NCC1CCOCC1)c1cnc(Nc2cc(Cl)ccc2F)nc1C(F)(F)F
InChIKey: UXFAKWBTPNUZRY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in Saccharomyces cerevisiae cells
Measurement: EC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 432.81, ALogP 4.19, HBA 5, HBD 2, PSA 76.14, QED 0.69
Compound (SMILES): O=C(NCC1CCOCC1)c1cnc(Nc2ccc(F)cc2Cl)nc1C(F)(F)F
InChIKey: DAPUKKRDKNHLNB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in Saccharomyces cerevisiae cells
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 432.81, ALogP 4.19, HBA 5, HBD 2, PSA 76.14, QED 0.69
Compound (SMILES): O=C(NCC1CCOCC1)c1cnc(Nc2ccc(Cl)cc2F)nc1C(F)(F)F
InChIKey: WTDJZXIANMNOOX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in Saccharomyces cerevisiae cells
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 432.81, ALogP 4.19, HBA 5, HBD 2, PSA 76.14, QED 0.69
Compound (SMILES): O=C(NCC1CCOCC1)c1cnc(Nc2cccc(F)c2F)nc1C(F)(F)F
InChIKey: ZMMGQAGNBUMVQX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in Saccharomyces cerevisiae cells
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 416.35, ALogP 3.67, HBA 5, HBD 2, PSA 76.14, QED 0.73
Compound (SMILES): O=C(NCC1CCOCC1)c1cnc(Nc2cc(F)cc(F)c2)nc1C(F)(F)F
InChIKey: SUQCZNPRHQYYQJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in Saccharomyces cerevisiae cells
Measurement: EC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 416.35, ALogP 3.67, HBA 5, HBD 2, PSA 76.14, QED 0.73
Compound (SMILES): O=C(NCC1CCOCC1)c1cnc(Nc2ccc(F)cc2F)nc1C(F)(F)F
InChIKey: DFPVMCSKZAZFKT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in Saccharomyces cerevisiae cells
Measurement: EC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 416.35, ALogP 3.67, HBA 5, HBD 2, PSA 76.14, QED 0.73
Compound (SMILES): O=C1NCCc2[nH]c(-c3ccncc3)cc21
InChIKey: DKXHSOUZPMHNIZ-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of human Cdc7
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 213.24, ALogP 1.36, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): O=C1NCCc2[nH]c(-c3ccnc(Cl)c3)cc21
InChIKey: JTRXEPCDEVNYPE-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 608 nM (pChEMBL 6.21999979019165)
Descriptors: MW 247.69, ALogP 2.02, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): O=C1NCCc2[nH]c(-c3ccnc(-c4ccccc4)c3)cc21
InChIKey: NNQMSHWOTYMSDC-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 289.34, ALogP 3.03, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): O=C1NCCc2[nH]c(-c3ccnc(-c4ccncc4)c3)cc21
InChIKey: OYHOUOHQITXKKO-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 290.33, ALogP 2.42, HBA 3, HBD 2, PSA 70.67, QED 0.76
Compound (SMILES): O=C1NCCc2[nH]c(-c3ccnc(-c4cccnc4)c3)cc21
InChIKey: FQYJHZDVUMKRTO-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 290.33, ALogP 2.42, HBA 3, HBD 2, PSA 70.67, QED 0.76
Compound (SMILES): O=C1NCCc2[nH]c(-c3ccnc(-c4cncnc4)c3)cc21
InChIKey: PBXJEGAZNPWTKA-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 291.31, ALogP 1.82, HBA 4, HBD 2, PSA 83.56, QED 0.75
Compound (SMILES): O=C1NCCc2[nH]c(-c3ccnc(-c4ccsc4)c3)cc21
InChIKey: WZGXWJDLVSXDQC-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 295.37, ALogP 3.09, HBA 3, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): O=C1NCCc2[nH]c(-c3ccnc(-c4ccc5ccccc5c4)c3)cc21
InChIKey: KFKHBBOHNLPMPG-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 339.4, ALogP 4.18, HBA 2, HBD 2, PSA 57.78, QED 0.58
Compound (SMILES): O=C1NCCc2[nH]c(-c3ccnc(-c4cc5ccccc5s4)c3)cc21
InChIKey: AGSGAJGDMUMJNL-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 345.43, ALogP 4.24, HBA 3, HBD 2, PSA 57.78, QED 0.57
Compound (SMILES): O=C1NCCc2[nH]c(-c3ccnc(-c4cnc5ccccc5c4)c3)cc21
InChIKey: OWFLADWRSCINST-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 340.39, ALogP 3.58, HBA 3, HBD 2, PSA 70.67, QED 0.59
Compound (SMILES): O=C1NCCc2[nH]c(-c3ccnc(-c4ccccc4O)c3)cc21
InChIKey: RXYYYEKFDHPCFL-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 305.34, ALogP 2.74, HBA 3, HBD 3, PSA 78.01, QED 0.68
Compound (SMILES): O=C1NCCc2[nH]c(-c3ccnc(-c4cccc(O)c4)c3)cc21
InChIKey: BEJGBKAIVFARDV-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 305.34, ALogP 2.74, HBA 3, HBD 3, PSA 78.01, QED 0.68
Compound (SMILES): O=C1NCCc2[nH]c(-c3ccnc(-c4ccc(O)cc4)c3)cc21
InChIKey: QONMAHRQVMDAKC-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 305.34, ALogP 2.74, HBA 3, HBD 3, PSA 78.01, QED 0.68
Compound (SMILES): O=C1NCCc2[nH]c(-c3ccnc(-c4ccccc4Cl)c3)cc21
InChIKey: ZNCHVQUSJFJKLF-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 606 nM (pChEMBL 6.21999979019165)
Descriptors: MW 323.78, ALogP 3.68, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): O=C1NCCc2[nH]c(-c3ccnc(-c4cccc(Cl)c4)c3)cc21
InChIKey: PHQASTFACIPPJB-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 323.78, ALogP 3.68, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): O=C1NCCc2[nH]c(-c3ccnc(-c4ccc(Cl)cc4)c3)cc21
InChIKey: FCPSNONAHBIVRE-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 323.78, ALogP 3.68, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): O=C1NCCc2[nH]c(-c3ccnc(-c4ccccc4F)c3)cc21
InChIKey: XJJYJNMNYDNXNO-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 307.33, ALogP 3.17, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): O=C1NCCc2[nH]c(-c3ccnc(-c4cccc(F)c4)c3)cc21
InChIKey: VPOIDAJRXSIWRX-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 307.33, ALogP 3.17, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): O=C1NCCc2[nH]c(-c3ccnc(-c4ccc(F)cc4)c3)cc21
InChIKey: ZPNSZNWTUQRDST-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 307.33, ALogP 3.17, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): O=C1NCCc2[nH]c(-c3ccnc(-c4ccc(C(F)(F)F)cc4)c3)cc21
InChIKey: IQFURFKRHVLOTG-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 357.33, ALogP 4.05, HBA 2, HBD 2, PSA 57.78, QED 0.73
Compound (SMILES): N#Cc1ccc(-c2cc(-c3cc4c([nH]3)CCNC4=O)ccn2)cc1
InChIKey: FJFQQDIWZQOBLI-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 314.35, ALogP 2.9, HBA 3, HBD 2, PSA 81.57, QED 0.76
Compound (SMILES): CC(=O)c1ccc(-c2cc(-c3cc4c([nH]3)CCNC4=O)ccn2)cc1
InChIKey: NXAVJNAINAJWDN-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 331.38, ALogP 3.23, HBA 3, HBD 2, PSA 74.85, QED 0.72
Compound (SMILES): COc1ccc(-c2cc(-c3cc4c([nH]3)CCNC4=O)ccn2)cc1
InChIKey: IEHGEOSPJOSETA-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 319.36, ALogP 3.04, HBA 3, HBD 2, PSA 67.01, QED 0.78
Compound (SMILES): Nc1ccc(-c2cc(-c3cc4c([nH]3)CCNC4=O)ccn2)cc1
InChIKey: OVFRSUMNMCYPAW-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 304.35, ALogP 2.61, HBA 3, HBD 3, PSA 83.8, QED 0.64
Compound (SMILES): O=C(O)c1ccc(-c2cc(-c3cc4c([nH]3)CCNC4=O)ccn2)cc1
InChIKey: IKGYIULYSDTWTQ-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 333.35, ALogP 2.73, HBA 3, HBD 3, PSA 95.08, QED 0.69
Compound (SMILES): O=C(NC1CC1)c1ccc(-c2cc(-c3cc4c([nH]3)CCNC4=O)ccn2)cc1
InChIKey: DBTKHUDMVFSPSD-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 372.43, ALogP 2.92, HBA 3, HBD 3, PSA 86.88, QED 0.66
Compound (SMILES): O=C(NC1CCCC1)c1ccc(-c2cc(-c3cc4c([nH]3)CCNC4=O)ccn2)cc1
InChIKey: VZGXJTZKPDEJGJ-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 400.48, ALogP 3.7, HBA 3, HBD 3, PSA 86.88, QED 0.62
Compound (SMILES): O=C(NC1CCCCC1)c1ccc(-c2cc(-c3cc4c([nH]3)CCNC4=O)ccn2)cc1
InChIKey: ZJYOMQSNBGAQNB-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 414.51, ALogP 4.09, HBA 3, HBD 3, PSA 86.88, QED 0.6
Compound (SMILES): O=C(NCc1ccccc1)c1ccc(-c2cc(-c3cc4c([nH]3)CCNC4=O)ccn2)cc1
InChIKey: BUYKQYWJELIXQN-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 422.49, ALogP 3.96, HBA 3, HBD 3, PSA 86.88, QED 0.46
Compound (SMILES): O=C(NCCc1ccccc1)c1ccc(-c2cc(-c3cc4c([nH]3)CCNC4=O)ccn2)cc1
InChIKey: MFPLVKCDUSQJLT-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 436.52, ALogP 4, HBA 3, HBD 3, PSA 86.88, QED 0.43
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1ccc(-c2cc(-c3cc4c([nH]3)CCNC4=O)ccn2)cc1
InChIKey: UXRPOGJSOJZMFZ-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 436.52, ALogP 4.3, HBA 3, HBD 2, PSA 78.09, QED 0.49
Compound (SMILES): O=C(NCc1ccncc1)c1cnc(Nc2cccc(Cl)c2)nc1C(F)(F)F
InChIKey: HLCPJLIYGNWTAI-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 407.78, ALogP 4.22, HBA 5, HBD 2, PSA 79.8, QED 0.66
Compound (SMILES): COc1ccc(-c2sc3cc(O)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: MCGDSOGUHLTADD-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estradiol from human recombinant ERbeta
Measurement: IC50 = 66.3 nM (pChEMBL 7.179999828338623)
Descriptors: MW 475.61, ALogP 6.94, HBA 6, HBD 1, PSA 51.16, QED 0.3
Compound (SMILES): Oc1ccc(-c2sc3cc(O)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: WLEXCTJQABXUGS-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from human recombinant ERalpha
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 461.58, ALogP 6.64, HBA 6, HBD 2, PSA 62.16, QED 0.32
Compound (SMILES): Oc1ccc2c(Oc3ccc(OCCN4CCCCC4)cc3)c(-c3ccc(F)cc3)sc2c1
InChIKey: UXOKNLLQRMTSSJ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from human recombinant ERalpha
Measurement: IC50 = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 463.57, ALogP 7.07, HBA 5, HBD 1, PSA 41.93, QED 0.32
Compound (SMILES): Oc1ccc2c(Oc3ccc(OCCN4CCCCC4)cc3)c(-c3ccc(Br)cc3)sc2c1
InChIKey: FLWLHDOBICBSTN-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from human recombinant ERalpha
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 524.48, ALogP 7.69, HBA 5, HBD 1, PSA 41.93, QED 0.27
Compound (SMILES): Oc1ccc2c(Oc3ccc(OCCN4CCCCC4)cc3)c(-c3ccccc3)sc2c1
InChIKey: AMGFCHULXKRDJH-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from human recombinant ERalpha
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 445.58, ALogP 6.93, HBA 5, HBD 1, PSA 41.93, QED 0.33
Compound (SMILES): C[C@H](CCCC(C)(C)O)C1CCC2/C(=C/C=C3C[C@@H](O)C(=CCF)[C@H](O)C3)CCCC21C
InChIKey: NPQPAYRGQQTLEO-NBJODTBXSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of human VDR induced-transcriptional transactivation of luciferase reporter gene in COS7 cells after 24 hrs
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 448.66, ALogP 6.04, HBA 3, HBD 3, PSA 60.69, QED 0.42
Compound (SMILES): CS(=O)(=O)c1ccc(-c2sc3cc(O)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: KUWSWTJKKAYVBV-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from human recombinant ERalpha
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 523.68, ALogP 6.33, HBA 7, HBD 1, PSA 76.07, QED 0.29
Compound (SMILES): Nc1ccc(-c2sc3cc(O)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: RWZWBBCTNYUKDP-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from human recombinant ERalpha
Measurement: IC50 = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 460.6, ALogP 6.51, HBA 6, HBD 2, PSA 67.95, QED 0.31
Compound (SMILES): O=C(CCl)Nc1ccc(-c2sc3cc(O)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: NXWNIQDCNWCKPB-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from human recombinant ERalpha
Measurement: IC50 = 666 nM (pChEMBL 6.179999828338623)
Descriptors: MW 537.08, ALogP 7.11, HBA 6, HBD 2, PSA 71.03, QED 0.22
Compound (SMILES): Oc1ccc2c(Oc3ccc(OCCN4CCCCC4)cc3)c(-c3ccc(NCCCl)cc3)sc2c1
InChIKey: FXZAEERSBSFGNQ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from human recombinant ERalpha
Measurement: IC50 = 35.6 nM (pChEMBL 7.449999809265137)
Descriptors: MW 523.1, ALogP 7.58, HBA 6, HBD 2, PSA 53.96, QED 0.21
Compound (SMILES): C[C@@H](CCCC(C)(C)O)C1CCC2/C(=C/C=C3C[C@@H](O)C(=CCF)[C@H](O)C3)CCCC21C
InChIKey: NPQPAYRGQQTLEO-NSJOPDPRSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of human VDR induced-transcriptional transactivation of luciferase reporter gene in COS7 cells after 24 hrs
Measurement: EC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 448.66, ALogP 6.04, HBA 3, HBD 3, PSA 60.69, QED 0.42
Compound (SMILES): C[C@H](CCCC(C)(C)O)C1CCC2/C(=C/C=C3C[C@@H](O)C(=CCF)[C@H](O)C3)CCCC21C
InChIKey: NPQPAYRGQQTLEO-IVCQRGKOSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of human VDR induced-transcriptional transactivation of luciferase reporter gene in COS7 cells after 24 hrs
Measurement: EC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 448.66, ALogP 6.04, HBA 3, HBD 3, PSA 60.69, QED 0.42
Compound (SMILES): C[C@@H](CCCC(C)(C)O)C1CCC2/C(=C/C=C3C[C@@H](O)C(=CCF)[C@H](O)C3)CCCC21C
InChIKey: NPQPAYRGQQTLEO-BBNBVWBZSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of human VDR induced-transcriptional transactivation of luciferase reporter gene in COS7 cells after 24 hrs
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 448.66, ALogP 6.04, HBA 3, HBD 3, PSA 60.69, QED 0.42
Compound (SMILES): CC1(C)CCC[C@@]2(C)[C@@H]3CC[C@@H]([C@@H]31)[C@@H]2CO
InChIKey: VZJHQHUOVIDRCF-BIGJJFBESA-N
Target: UDP-glucuronosyltransferase 2B7 (SINGLE PROTEIN), Homo sapiens
UniProt: P16662
Assay: Inhibition of human UGT2B7 assessed as reduction of estriol glucuronidation
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 222.37, ALogP 3.47, HBA 1, HBD 1, PSA 20.23, QED 0.72
Compound (SMILES): CC1(C)CCC[C@@]2(C)[C@@H]3CC[C@@H]([C@@H]31)[C@@H]2CCO
InChIKey: ZZRJRBHQEYRVDV-YMSVYLFOSA-N
Target: UDP-glucuronosyltransferase 2B7 (SINGLE PROTEIN), Homo sapiens
UniProt: P16662
Assay: Inhibition of human UGT2B7 assessed as reduction of estriol glucuronidation
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 236.4, ALogP 3.86, HBA 1, HBD 1, PSA 20.23, QED 0.77
Compound (SMILES): CC1(C)CCC[C@@]2(C)[C@@H]3CC[C@@H]([C@@H]31)[C@@H]2CCCO
InChIKey: SXAXQRSJBKMDGT-LBKYZSNHSA-N
Target: UDP-glucuronosyltransferase 2B7 (SINGLE PROTEIN), Homo sapiens
UniProt: P16662
Assay: Inhibition of human UGT2B7 assessed as reduction of estriol glucuronidation
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 250.43, ALogP 4.25, HBA 1, HBD 1, PSA 20.23, QED 0.79
Compound (SMILES): CC1(C)CCC[C@@]2(C)[C@@H]3CC[C@@H]([C@@H]31)[C@@H]2/C=C/CO
InChIKey: DIYJBQPLTIANER-BKRXEKPUSA-N
Target: UDP-glucuronosyltransferase 2B7 (SINGLE PROTEIN), Homo sapiens
UniProt: P16662
Assay: Inhibition of human UGT2B7 assessed as reduction of estriol glucuronidation
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 248.41, ALogP 4.02, HBA 1, HBD 1, PSA 20.23, QED 0.73
Compound (SMILES): CC1(C)CCC[C@@]2(C)[C@@H]3CC[C@@H]([C@@H]31)[C@@H]2/C=C\CO
InChIKey: DIYJBQPLTIANER-LHUYRZRJSA-N
Target: UDP-glucuronosyltransferase 2B7 (SINGLE PROTEIN), Homo sapiens
UniProt: P16662
Assay: Inhibition of human UGT2B7 assessed as reduction of estriol glucuronidation
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 248.41, ALogP 4.02, HBA 1, HBD 1, PSA 20.23, QED 0.73
Compound (SMILES): CC1(C)CCC[C@@]2(C)[C@@H]3CC[C@@H]([C@@H]31)[C@@H]2CCCCO
InChIKey: YLEHPSHYNVZXDR-RIUYPTKQSA-N
Target: UDP-glucuronosyltransferase 2B7 (SINGLE PROTEIN), Homo sapiens
UniProt: P16662
Assay: Inhibition of human UGT2B7 assessed as reduction of estriol glucuronidation
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 264.45, ALogP 4.64, HBA 1, HBD 1, PSA 20.23, QED 0.73
Compound (SMILES): CC1(C)CCC[C@@]2(C)[C@@H]3CC[C@@H]([C@@H]31)[C@@H]2C(=O)O
InChIKey: KROJPNVXPGQHLH-NQUGEPOWSA-N
Target: UDP-glucuronosyltransferase 2B7 (SINGLE PROTEIN), Homo sapiens
UniProt: P16662
Assay: Inhibition of human UGT2B7 assessed as reduction of estriol glucuronidation
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 236.35, ALogP 3.56, HBA 1, HBD 1, PSA 37.3, QED 0.76
Compound (SMILES): CC1(C)CCC[C@@]2(C)[C@@H]3CC[C@@H]([C@@H]31)[C@@H]2CCC(=O)O
InChIKey: DIQMRCZJHDUJIW-JINKPPJBSA-N
Target: UDP-glucuronosyltransferase 2B7 (SINGLE PROTEIN), Homo sapiens
UniProt: P16662
Assay: Inhibition of human UGT2B7 assessed as reduction of estriol glucuronidation
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 264.41, ALogP 4.34, HBA 1, HBD 1, PSA 37.3, QED 0.82
Compound (SMILES): CC1(C)CCC[C@@]2(C)[C@@H]3CC[C@@H]([C@@H]31)[C@@H]2/C=C/C(=O)O
InChIKey: GJJHTBCLJPYCHX-PWBGTMINSA-N
Target: UDP-glucuronosyltransferase 2B7 (SINGLE PROTEIN), Homo sapiens
UniProt: P16662
Assay: Inhibition of human UGT2B7 assessed as reduction of estriol glucuronidation
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 262.39, ALogP 4.12, HBA 1, HBD 1, PSA 37.3, QED 0.76
Compound (SMILES): CC1(C)CCC[C@@]2(C)[C@@H]3CC[C@@H]([C@@H]31)[C@@H]2/C=C\C(=O)O
InChIKey: GJJHTBCLJPYCHX-BPGUSJOJSA-N
Target: UDP-glucuronosyltransferase 2B7 (SINGLE PROTEIN), Homo sapiens
UniProt: P16662
Assay: Inhibition of human UGT2B7 assessed as reduction of estriol glucuronidation
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 262.39, ALogP 4.12, HBA 1, HBD 1, PSA 37.3, QED 0.76
Compound (SMILES): CC1(C)CCC[C@@]2(C)[C@@H]3CC[C@@H]([C@@H]31)[C@@H]2CCCC(=O)O
InChIKey: OOIIPMKMMHXCIM-WVYJYSKYSA-N
Target: UDP-glucuronosyltransferase 2B7 (SINGLE PROTEIN), Homo sapiens
UniProt: P16662
Assay: Inhibition of human UGT2B7 assessed as reduction of estriol glucuronidation
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 278.44, ALogP 4.73, HBA 1, HBD 1, PSA 37.3, QED 0.81
Compound (SMILES): CC1(C)CCC[C@@]2(C)[C@@H]3CC[C@@H]([C@@H]31)[C@@H]2CCP(=O)(O)O
InChIKey: CPAPPEMKOSLMHX-YMSVYLFOSA-N
Target: UDP-glucuronosyltransferase 2B7 (SINGLE PROTEIN), Homo sapiens
UniProt: P16662
Assay: Inhibition of human UGT2B7 assessed as reduction of estriol glucuronidation
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 300.38, ALogP 4.04, HBA 1, HBD 2, PSA 57.53, QED 0.77
Compound (SMILES): CC1(C)CCC[C@@]2(C)[C@@H]3CC[C@@H]([C@@H]31)[C@@H]2/C=C/P(=O)(O)O
InChIKey: WTPUEHSGSTZFDV-QYVITCMXSA-N
Target: UDP-glucuronosyltransferase 2B7 (SINGLE PROTEIN), Homo sapiens
UniProt: P16662
Assay: Inhibition of human UGT2B7 assessed as reduction of estriol glucuronidation
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 298.36, ALogP 4.17, HBA 1, HBD 2, PSA 57.53, QED 0.75
Compound (SMILES): CC1(C)CCC[C@@]2(C)[C@@H]3CC[C@@H]([C@@H]31)[C@@H]2CCCP(=O)(O)O
InChIKey: VPPAXHIJGOHXRA-LBKYZSNHSA-N
Target: UDP-glucuronosyltransferase 2B7 (SINGLE PROTEIN), Homo sapiens
UniProt: P16662
Assay: Inhibition of human UGT2B7 assessed as reduction of estriol glucuronidation
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 314.41, ALogP 4.43, HBA 1, HBD 2, PSA 57.53, QED 0.75
Compound (SMILES): CC1(C)CCC[C@@]2(C)[C@@H]3CC[C@@H]([C@@H]31)[C@@H]2C/C=C/P(=O)(O)O
InChIKey: OJWWCWMCAXGHKG-BYQPMEHFSA-N
Target: UDP-glucuronosyltransferase 2B7 (SINGLE PROTEIN), Homo sapiens
UniProt: P16662
Assay: Inhibition of human UGT2B7 assessed as reduction of estriol glucuronidation
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 312.39, ALogP 4.56, HBA 1, HBD 2, PSA 57.53, QED 0.75
Compound (SMILES): CC1(C)CCC[C@]2(C)[C@@H]([C@H](O)CC(=O)O)[C@H]3CC[C@@H]2[C@H]31
InChIKey: RLQFTWPXIKWKJH-UEMLBIBKSA-N
Target: UDP-glucuronosyltransferase 2B7 (SINGLE PROTEIN), Homo sapiens
UniProt: P16662
Assay: Inhibition of human UGT2B7 assessed as reduction of estriol glucuronidation
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 280.41, ALogP 3.31, HBA 2, HBD 2, PSA 57.53, QED 0.83
Compound (SMILES): CC1(C)CCC[C@]2(C)[C@@H]([C@@H](O)CC(=O)O)[C@H]3CC[C@@H]2[C@H]31
InChIKey: RLQFTWPXIKWKJH-ROVOPSCPSA-N
Target: UDP-glucuronosyltransferase 2B7 (SINGLE PROTEIN), Homo sapiens
UniProt: P16662
Assay: Inhibition of human UGT2B7 assessed as reduction of estriol glucuronidation
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 280.41, ALogP 3.31, HBA 2, HBD 2, PSA 57.53, QED 0.83
Compound (SMILES): CCOC(=O)C[C@@H](O)[C@H]1[C@H]2CC[C@@H]3[C@H]2C(C)(C)CCC[C@]13C
InChIKey: NMZLYBWERUDIAK-DBLHKJMNSA-N
Target: UDP-glucuronosyltransferase 2B7 (SINGLE PROTEIN), Homo sapiens
UniProt: P16662
Assay: Inhibition of human UGT2B7 assessed as reduction of estriol glucuronidation
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 308.46, ALogP 3.79, HBA 3, HBD 1, PSA 46.53, QED 0.8
Compound (SMILES): CCOC(=O)C[C@H](O)[C@H]1[C@H]2CC[C@@H]3[C@H]2C(C)(C)CCC[C@]13C
InChIKey: NMZLYBWERUDIAK-BYLKTKSFSA-N
Target: UDP-glucuronosyltransferase 2B7 (SINGLE PROTEIN), Homo sapiens
UniProt: P16662
Assay: Inhibition of human UGT2B7 assessed as reduction of estriol glucuronidation
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 308.46, ALogP 3.79, HBA 3, HBD 1, PSA 46.53, QED 0.8