lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2cn(Cc3c(F)cccc3Cl)c3ccc(=O)[nH]c3c2=O)cc1
InChIKey: WZRPREYJPXVHGG-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5A
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 494.95, ALogP 4.63, HBA 5, HBD 2, PSA 87.2, QED 0.39
Compound (SMILES): N#Cc1c(O)nc(SCc2ccccc2Cl)nc1-c1ccccc1
InChIKey: XHGLXNUIRLXTQE-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]-cortisone to [3H]-cortisol by scintillation plate reader
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 353.83, ALogP 4.67, HBA 5, HBD 1, PSA 69.8, QED 0.54
Compound (SMILES): N#Cc1c(O)nc(SCc2ccccc2Cl)c2c1CCCC2
InChIKey: VIGFZYHSUDPDBL-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]-cortisone to [3H]-cortisol by scintillation plate reader
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 330.84, ALogP 4.48, HBA 4, HBD 1, PSA 56.91, QED 0.84
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2c(C#N)cccc2[nH]1)C(F)(F)F
InChIKey: QSDGRHKNICEVHX-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in HFF assessed as inhibition of IL1-induced IL-6 production after 18 to 24 hrs
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 434.43, ALogP 5.39, HBA 3, HBD 2, PSA 69.04, QED 0.51
Compound (SMILES): CCc1cccc2[nH]c(CC(O)(CC(C)(C)c3cc(F)ccc3OC)C(F)(F)F)cc12
InChIKey: VDCNLLFWCBGVMM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in HFF assessed as inhibition of IL1-induced IL-6 production after 18 to 24 hrs
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 437.48, ALogP 6.08, HBA 2, HBD 2, PSA 45.25, QED 0.44
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cc(F)ccc2[nH]1)C(F)(F)F
InChIKey: HFWXCPFGOCGJDK-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in HFF assessed as inhibition of IL1-induced IL-6 production after 18 to 24 hrs
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 427.41, ALogP 5.66, HBA 2, HBD 2, PSA 45.25, QED 0.5
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cc(C)ccc2[nH]1)C(F)(F)F
InChIKey: ICUQBHIVWGFWAR-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in HFF assessed as inhibition of IL1-induced IL-6 production after 18 to 24 hrs
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 423.45, ALogP 5.83, HBA 2, HBD 2, PSA 45.25, QED 0.49
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cc(C(F)(F)F)ccc2[nH]1)C(F)(F)F
InChIKey: HGNYBRFKHNQBPB-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in HFF assessed as inhibition of IL1-induced IL-6 production after 18 to 24 hrs
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 477.42, ALogP 6.54, HBA 2, HBD 2, PSA 45.25, QED 0.4
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cc(C#N)ccc2[nH]1)C(F)(F)F
InChIKey: DORQSUNHACTGLQ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in HFF assessed as inhibition of IL1-induced IL-6 production after 18 to 24 hrs
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 434.43, ALogP 5.39, HBA 3, HBD 2, PSA 69.04, QED 0.51
Compound (SMILES): COc1ccc(F)cc1C(C)(C)C[C@@](O)(Cc1cc2cc(C#N)ccc2[nH]1)C(F)(F)F
InChIKey: DORQSUNHACTGLQ-QFIPXVFZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in HFF assessed as inhibition of IL1-induced IL-6 production after 18 to 24 hrs
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 434.43, ALogP 5.39, HBA 3, HBD 2, PSA 69.04, QED 0.51
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ccc(F)cc2[nH]1)C(F)(F)F
InChIKey: KNEYKCUMUCBZNB-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in HFF assessed as inhibition of IL1-induced IL-6 production after 18 to 24 hrs
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 427.41, ALogP 5.66, HBA 2, HBD 2, PSA 45.25, QED 0.5
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ccc(C)cc2[nH]1)C(F)(F)F
InChIKey: JZFUUMIFIPVITG-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in HFF assessed as inhibition of IL1-induced IL-6 production after 18 to 24 hrs
Measurement: IC50 = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 423.45, ALogP 5.83, HBA 2, HBD 2, PSA 45.25, QED 0.49
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ccc(C(F)(F)F)cc2[nH]1)C(F)(F)F
InChIKey: NIJXJFCGNYEYSG-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in HFF assessed as inhibition of IL1-induced IL-6 production after 18 to 24 hrs
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 477.42, ALogP 6.54, HBA 2, HBD 2, PSA 45.25, QED 0.4
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ccc(C#N)cc2[nH]1)C(F)(F)F
InChIKey: KJUOEYJRZUJJLM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in HFF assessed as inhibition of IL1-induced IL-6 production after 18 to 24 hrs
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 434.43, ALogP 5.39, HBA 3, HBD 2, PSA 69.04, QED 0.51
Compound (SMILES): CC(C)(CC(O)(Cc1cc2ccccc2[nH]1)C(F)(F)F)c1cccc2c1OCC2
InChIKey: NNTHLQVZGURUAX-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in HFF assessed as inhibition of IL1-induced IL-6 production after 18 to 24 hrs
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 403.44, ALogP 5.31, HBA 2, HBD 2, PSA 45.25, QED 0.61
Compound (SMILES): CC(C)(CC(O)(Cc1cc2ccccc2[nH]1)C(F)(F)F)c1cc(F)cc2c1OCC2
InChIKey: UUIWYLMDKKQBJQ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in HFF assessed as inhibition of IL1-induced IL-6 production after 18 to 24 hrs
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 421.43, ALogP 5.45, HBA 2, HBD 2, PSA 45.25, QED 0.54
Compound (SMILES): Cc1cc2c(c(C(C)(C)CC(O)(Cc3cc4ccccc4[nH]3)C(F)(F)F)c1)OCC2
InChIKey: USMFOMVHIKQVEN-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in HFF assessed as inhibition of IL1-induced IL-6 production after 18 to 24 hrs
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 417.47, ALogP 5.62, HBA 2, HBD 2, PSA 45.25, QED 0.57
Compound (SMILES): CC(C)(CC(O)(Cc1cc2ccccc2[nH]1)C(F)(F)F)c1cc(Br)cc2c1OCC2
InChIKey: PKGWJFNRGGGBJB-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in HFF assessed as inhibition of IL1-induced IL-6 production after 18 to 24 hrs
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 482.34, ALogP 6.07, HBA 2, HBD 2, PSA 45.25, QED 0.46
Compound (SMILES): CC(C)(CC(O)(Cc1cc2ccccc2[nH]1)C(F)(F)F)c1cc(C#N)cc2c1OCC2
InChIKey: QOZZBCZFOZCNQK-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in HFF assessed as inhibition of IL1-induced IL-6 production after 18 to 24 hrs
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 428.45, ALogP 5.18, HBA 3, HBD 2, PSA 69.04, QED 0.59
Compound (SMILES): CC(C)(CC(O)(Cc1cc2ccccc2[nH]1)C(F)(F)F)c1cc(S(C)(=O)=O)cc2c1OCC2
InChIKey: MTJXQXWQRBOMIO-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in HFF assessed as inhibition of IL1-induced IL-6 production after 18 to 24 hrs
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 481.54, ALogP 4.71, HBA 4, HBD 2, PSA 79.39, QED 0.53
Compound (SMILES): CC(C)(CC(O)(Cc1cc2cc(C#N)ccc2[nH]1)C(F)(F)F)c1cc(S(C)(=O)=O)cc2c1OCC2
InChIKey: PTSVXOMDYDMATJ-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of tetramethylrhodamine-labeled Dexamethasone from human recombinant mineralocorticoid receptor expressed in baculovirus infected insect cells by fluorescence polarization assay
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 506.55, ALogP 4.58, HBA 5, HBD 2, PSA 103.18, QED 0.51
Compound (SMILES): CC(C)(CC(O)(Cc1cc2ccc(C#N)cc2[nH]1)C(F)(F)F)c1cc(S(C)(=O)=O)cc2c1OCC2
InChIKey: QTOKABCAHAKYAS-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of tetramethylrhodamine-labeled Dexamethasone from human recombinant mineralocorticoid receptor expressed in baculovirus infected insect cells by fluorescence polarization assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 506.55, ALogP 4.58, HBA 5, HBD 2, PSA 103.18, QED 0.51
Compound (SMILES): CC(C)(C[C@@](O)(Cc1cc2ccc(C#N)cc2[nH]1)C(F)(F)F)c1cc(S(C)(=O)=O)cc2c1OCC2
InChIKey: QTOKABCAHAKYAS-DEOSSOPVSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of tetramethylrhodamine-labeled Dexamethasone from human recombinant mineralocorticoid receptor expressed in baculovirus infected insect cells by fluorescence polarization assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 506.55, ALogP 4.58, HBA 5, HBD 2, PSA 103.18, QED 0.51
Compound (SMILES): N#Cc1ncccc1CSc1nc(O)c(C#N)c2c1COCC2
InChIKey: RMZOHPFYZBRDJW-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]-cortisone to [3H]-cortisol by scintillation plate reader
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 324.37, ALogP 2.29, HBA 7, HBD 1, PSA 102.82, QED 0.86
Compound (SMILES): N#Cc1c(O)nc(SCc2ccccc2Cl)c2cc(F)ccc12
InChIKey: LPSNGTFNXPFJKQ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]-cortisone to [3H]-cortisol by scintillation plate reader
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 344.8, ALogP 4.9, HBA 4, HBD 1, PSA 56.91, QED 0.69
Compound (SMILES): N#Cc1c(O)nc(OCc2ccccc2Cl)c2cc(F)ccc12
InChIKey: VCXNKDDYPCFDPR-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]-cortisone to [3H]-cortisol by scintillation plate reader
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 328.73, ALogP 4.18, HBA 4, HBD 1, PSA 66.14, QED 0.78
Compound (SMILES): CN(CCCNCc1ccc2c(c1)OCO2)c1nc(-n2ccnc2)ns1
InChIKey: ZJFFPGMGWOEQLF-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as inhibition A23187-induced nitric oxide production incubated for 24 hrs measured after 18 hrs of A23187 challenge by 2,3-diaminonaphthalene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 372.45, ALogP 2.07, HBA 9, HBD 1, PSA 77.33, QED 0.61
Compound (SMILES): CN(CCCNCc1ccccc1)c1nc(-n2ccnc2)ns1
InChIKey: BPGNDAYVHOVZHS-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.45, ALogP 2.34, HBA 7, HBD 1, PSA 58.87, QED 0.64
Compound (SMILES): Cc1cc(F)ccc1-c1cc(C2NC(=O)CC2CO)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: AYUYKFLBPMUYIU-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Antagonist activity at human recombinant NK1 receptor expressed in human U20S cells assessed as effect on substance P-induced intracellular calcium level by FLIPR assay
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 611.56, ALogP 6.34, HBA 4, HBD 2, PSA 82.53, QED 0.32
Compound (SMILES): Cc1cc(F)ccc1-c1cc(C2CNC(=O)C2CO)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl
InChIKey: IFKXEYRQCSSHGG-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at human recombinant NK3 receptor expressed in human U20S cells assessed as effect on NKB-induced intracellular calcium level by FLIPR assay
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 611.56, ALogP 6, HBA 4, HBD 2, PSA 82.53, QED 0.34
Compound (SMILES): Cc1cc(F)ccc1-c1cc(C2CC(=O)NC2(CO)CO)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ZXJRUKOAFOUFIR-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at human recombinant NK3 receptor expressed in human U20S cells assessed as effect on NKB-induced intracellular calcium level by FLIPR assay
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 641.58, ALogP 5.5, HBA 5, HBD 3, PSA 102.76, QED 0.3
Compound (SMILES): CC1=C(C#N)C(=C(C#N)C#N)OC1(C)c1ccc(Cl)c(Cl)c1
InChIKey: RSWZFAPYKOARNG-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Displacement of [3H]PSB-13253 from human recombinant GPR35 exprssed in CHO cells by liquid scintillation counting analysis
Measurement: Ki = 655 nM (pChEMBL 6.179999828338623)
Descriptors: MW 330.17, ALogP 4.38, HBA 4, HBD 0, PSA 80.6, QED 0.72
Compound (SMILES): Cc1c(C(=O)O)sc2c(Br)csc12
InChIKey: QQAXFGQFKBDJMX-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells by dynamic mass redistribution assay
Measurement: EC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 277.16, ALogP 3.73, HBA 3, HBD 1, PSA 37.3, QED 0.86
Compound (SMILES): [N-]=[N+]=NCc1cc(N=[N+]=[N-])cc(C(=O)Nc2ccc(-c3cc(C(=O)NCCCCCCC(=O)NO)no3)cc2)c1
InChIKey: CRPIWCWIMAOUCX-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using fluorophore-conjugated substrate Boc-L-Lys(Ac)-AMC after 60 mins
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 546.55, ALogP 5.53, HBA 8, HBD 4, PSA 231.08, QED 0.05
Compound (SMILES): [N-]=[N+]=NCc1cc(Cn2cc(NC(=O)CCCCCCC(=O)NO)cn2)cc(N=[N+]=[N-])c1
InChIKey: IGNPXOQRVRXSKJ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using fluorophore-conjugated substrate Boc-L-Lys(Ac)-AMC after 60 mins
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 440.47, ALogP 4.47, HBA 7, HBD 3, PSA 193.77, QED 0.1
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3nccc(N4CCN(Cc5ccncc5)CC4)c3c2)cnc1Cl)c1ccc(F)cc1
InChIKey: GHYIOUMBYNIERQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminus polyHis-tagged human recombinant PI3Kbeta expressed in baculovirus infected insect Sf9 cells using phosphoinositol-4,5-bisphosphate as substrate after 1.5 hrs by spectrophotometric analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 589.1, ALogP 5.61, HBA 7, HBD 1, PSA 91.32, QED 0.25
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3nccc(-c4cccnc4)c3c2)cnc1Cl)c1ccc(F)cc1
InChIKey: RTXWPOABAGXULX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminus polyHis-tagged human recombinant PI3Kbeta expressed in baculovirus infected insect Sf9 cells using phosphoinositol-4,5-bisphosphate as substrate after 1.5 hrs by spectrophotometric analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 490.95, ALogP 5.95, HBA 5, HBD 1, PSA 84.84, QED 0.31
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3nccc(-c4ccncc4)c3c2)cnc1Cl)c1ccc(F)cc1
InChIKey: LHLRTOZIMJUPET-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminus polyHis-tagged human recombinant PI3Kbeta expressed in baculovirus infected insect Sf9 cells using phosphoinositol-4,5-bisphosphate as substrate after 1.5 hrs by spectrophotometric analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 490.95, ALogP 5.95, HBA 5, HBD 1, PSA 84.84, QED 0.31
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3ncc(NCCN4CCOCC4)nc3c2)cnc1Cl)c1ccc(F)cc1
InChIKey: DDYGLALBILACTA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminus polyHis-tagged human recombinant PI3Kbeta expressed in baculovirus infected insect Sf9 cells using phosphoinositol-4,5-bisphosphate as substrate after 1.5 hrs by spectrophotometric analysis
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 543.02, ALogP 4.03, HBA 8, HBD 2, PSA 109.34, QED 0.32
Compound (SMILES): CC(C)N1CCN(c2cnc3ccc(-c4cnc(Cl)c(NS(=O)(=O)c5ccc(F)cc5)c4)cc3n2)CC1
InChIKey: MVPHPMFJESRQLE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminus polyHis-tagged human recombinant PI3Kbeta expressed in baculovirus infected insect Sf9 cells using phosphoinositol-4,5-bisphosphate as substrate after 1.5 hrs by spectrophotometric analysis
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 541.05, ALogP 4.82, HBA 7, HBD 1, PSA 91.32, QED 0.35
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3ncc(N4CCOCC4)nc3c2)cnc1Cl)c1ccc(F)cc1
InChIKey: YKIWXNATSYCOKT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminus polyHis-tagged human recombinant PI3Kbeta expressed in baculovirus infected insect Sf9 cells using phosphoinositol-4,5-bisphosphate as substrate after 1.5 hrs by spectrophotometric analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 499.96, ALogP 4.12, HBA 7, HBD 1, PSA 97.31, QED 0.41
Compound (SMILES): Cl.O=C(CCc1ccccc1)c1ccccc1OCC(O)CN1CCC(c2ccccc2)CC1
InChIKey: IHJPRWYCRBWGGD-UHFFFAOYSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Inhibition of human kir6.2/SUR2A ion channel coexpressed in human HEK293 cells after 5 mins by patch clamp assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 443.59, ALogP 5.12, HBA 4, HBD 1, PSA 49.77, QED 0.44
Compound (SMILES): Cc1ccc(N2CCN(CC(O)COc3ccccc3C(=O)CCc3ccccc3)CC2)cc1.Cl
InChIKey: JVZSQIMZZQMQGM-UHFFFAOYSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Inhibition of human kir6.2/SUR2A ion channel coexpressed in human HEK293 cells after 5 mins by patch clamp assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 458.6, ALogP 4.37, HBA 5, HBD 1, PSA 53.01, QED 0.46
Compound (SMILES): CN[C@@H]1CCN(c2nc(N)nc3c2oc2ncc(Cl)cc23)C1
InChIKey: QCLILBHBGZEDKK-MRVPVSSYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor expressed in SK-N-MC cells after 45 mins by competition binding analysis
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 318.77, ALogP 1.8, HBA 7, HBD 2, PSA 93.1, QED 0.74
Compound (SMILES): CN1C[C@@H]2CN(C(=O)c3nc4cc(F)ccc4[nH]3)C[C@@H]2C1
InChIKey: IVGCLIOMMNYKHZ-AOOOYVTPSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at full length human H4R expressed in HEK293 cells assessed as reversal of forskolin-induced cAMP production by CRE-beta-lactamase reporter gene assay
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 288.33, ALogP 1.34, HBA 3, HBD 1, PSA 52.23, QED 0.86
Compound (SMILES): CN1C[C@@H]2CN(C(=O)c3nc4cc(F)c(F)cc4[nH]3)C[C@@H]2C1
InChIKey: KWTJQJSBJGKFFU-DTORHVGOSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at full length human H4R expressed in HEK293 cells assessed as reversal of forskolin-induced cAMP production by CRE-beta-lactamase reporter gene assay
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 306.32, ALogP 1.47, HBA 3, HBD 1, PSA 52.23, QED 0.87
Compound (SMILES): CN1C[C@@H]2CN(C(=N)c3nc4cc(F)c(F)cc4[nH]3)C[C@@H]2C1
InChIKey: KPNXFEQRRQVTRX-DTORHVGOSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from full length human H4R expressed in HEK293 cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 305.33, ALogP 1.66, HBA 3, HBD 2, PSA 59.01, QED 0.62
Compound (SMILES): Cl.O=C(CCc1ccccc1)c1cc(F)ccc1OCC(O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: IGVPKUYUKHLLJD-UHFFFAOYSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Inhibition of human kir6.2/SUR2A ion channel coexpressed in human HEK293 cells after 5 mins by patch clamp assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 552.69, ALogP 5.79, HBA 5, HBD 1, PSA 53.01, QED 0.23
Compound (SMILES): c1ccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3cnccc23)cc1
InChIKey: SUWUBTVCKQZMPW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 by millipore assay in the presence of 15 uM [ATP]
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 338.37, ALogP 4.31, HBA 5, HBD 2, PSA 79.38, QED 0.48
Compound (SMILES): Clc1ccccc1Nc1nc2c(-c3nnc[nH]3)cccc2c2cnccc12
InChIKey: WNOHFJIMKSDPHP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 by millipore assay in the presence of 15 uM [ATP]
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 372.82, ALogP 4.97, HBA 5, HBD 2, PSA 79.38, QED 0.44
Compound (SMILES): Fc1ccccc1Nc1nc2c(-c3nnc[nH]3)cccc2c2cnccc12
InChIKey: IFKCLLHUGZYAPV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 by millipore assay in the presence of 15 uM [ATP]
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 356.36, ALogP 4.45, HBA 5, HBD 2, PSA 79.38, QED 0.47
Compound (SMILES): Oc1ccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3cnccc23)c(Cl)c1
InChIKey: RRCCIDQPUXDUMY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 by millipore assay in the presence of 15 uM [ATP]
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 388.82, ALogP 4.67, HBA 6, HBD 3, PSA 99.61, QED 0.31
Compound (SMILES): Clc1cc(OCCN2CCOCC2)ccc1Nc1nc2c(-c3nnc[nH]3)cccc2c2cnccc12
InChIKey: SHYCQJRIHDQKDV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 by millipore assay in the presence of 15 uM [ATP]
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 501.98, ALogP 4.68, HBA 8, HBD 2, PSA 101.08, QED 0.31
Compound (SMILES): CN1CCN(c2ccc(Nc3nc4c(-c5nnc[nH]5)cccc4c4cnccc34)c(Cl)c2)CC1
InChIKey: QOXRIMBHHVXCFG-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 phosphorylation at Tyr591 in human MV-4-11 cells assessed as phospho-FLT3 level after 4 hrs by ELISA
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 470.97, ALogP 4.72, HBA 7, HBD 2, PSA 85.86, QED 0.37
Compound (SMILES): O=C(NCCNc1nccc(-c2c(-c3cccc(O)c3)nc3sccn23)n1)c1ccccc1
InChIKey: LFYPPNJBUXJRMO-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) by enzymatic assay
Measurement: IC50 = 838 nM (pChEMBL 6.079999923706055)
Descriptors: MW 456.53, ALogP 4.07, HBA 8, HBD 3, PSA 104.44, QED 0.32
Compound (SMILES): CC(C)(C)CCNc1cc(N[C@H]2CCNC2)ncn1
InChIKey: ZELKFGCESYLZNT-NSHDSACASA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 263.39, ALogP 2.1, HBA 5, HBD 3, PSA 61.87, QED 0.76
Compound (SMILES): CN1CCN(c2cc(NCCC(C)(C)C)ncn2)CC1
InChIKey: DLKAQKCVCFAVIS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at histamine H3 receptor
Measurement: Ki = 646 nM (pChEMBL 6.190000057220459)
Descriptors: MW 277.42, ALogP 2.08, HBA 5, HBD 1, PSA 44.29, QED 0.91
Compound (SMILES): CN[C@@H]1CCN(c2cc(NCC3CC3)nc(N)n2)C1
InChIKey: ISBHYKVAFKTATD-SNVBAGLBSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at H4R in human eosinophils assessed as inhibition of histamine-induced CD11b upregulation
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 262.36, ALogP 0.68, HBA 6, HBD 3, PSA 79.1, QED 0.72
Compound (SMILES): COc1cc(Nc2nc(C)c(Cc3cccc(Cl)c3)s2)ccc1-c1cnco1
InChIKey: QBUWDNJZVDZAFK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 815 nM (pChEMBL 6.090000152587891)
Descriptors: MW 411.91, ALogP 6.1, HBA 6, HBD 1, PSA 60.18, QED 0.41
Compound (SMILES): Fc1cccc(F)c1Nc1nc2c(-c3nnc[nH]3)cccc2c2cnccc12
InChIKey: ABUQYEHMIDSXIU-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 phosphorylation at Tyr591 in human MV-4-11 cells assessed as phospho-FLT3 level after 4 hrs by ELISA
Measurement: EC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 374.35, ALogP 4.59, HBA 5, HBD 2, PSA 79.38, QED 0.45
Compound (SMILES): Fc1ccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3cnccc23)c(F)c1
InChIKey: GESRYDOMZCMGNO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 by millipore assay in the presence of 15 uM [ATP]
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 374.35, ALogP 4.59, HBA 5, HBD 2, PSA 79.38, QED 0.45
Compound (SMILES): Fc1ccc(Cl)cc1Nc1nc2c(-c3nnc[nH]3)cccc2c2cnccc12
InChIKey: GIHUWFBQWLLTIZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 by millipore assay in the presence of 15 uM [ATP]
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 390.81, ALogP 5.1, HBA 5, HBD 2, PSA 79.38, QED 0.42
Compound (SMILES): COCCOc1ccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3cnccc23)c(F)c1
InChIKey: PNQLIJJPVOBSQU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 by millipore assay in the presence of 15 uM [ATP]
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 430.44, ALogP 4.48, HBA 7, HBD 2, PSA 97.84, QED 0.29
Compound (SMILES): Fc1cc(OCCN2CCCC2)ccc1Nc1nc2c(-c3nnc[nH]3)cccc2c2cnccc12
InChIKey: WFKZLRQOFSFNJO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 by millipore assay in the presence of 15 uM [ATP]
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 469.52, ALogP 4.93, HBA 7, HBD 2, PSA 91.85, QED 0.33
Compound (SMILES): CNC(=O)c1cccc2c1nc(Nc1ccccc1Cl)c1ccncc12
InChIKey: IXLHWDDKCRTAAT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 by millipore assay in the presence of 15 uM [ATP]
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 362.82, ALogP 4.54, HBA 4, HBD 2, PSA 66.91, QED 0.52
Compound (SMILES): CNC(=O)c1cccc2c1nc(Nc1cccc(OC)c1Cl)c1ccncc12
InChIKey: IUFOLPOPTPIBRL-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 phosphorylation at Tyr591 in human MV-4-11 cells assessed as phospho-FLT3 level after 4 hrs by ELISA
Measurement: EC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 392.85, ALogP 4.55, HBA 5, HBD 2, PSA 76.14, QED 0.5
Compound (SMILES): CNC(=O)c1cccc2c1nc(Nc1ccccc1F)c1ccncc12
InChIKey: RCBCKGFUIXSXGK-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 phosphorylation at Tyr591 in human MV-4-11 cells assessed as phospho-FLT3 level after 4 hrs by ELISA
Measurement: EC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 346.37, ALogP 4.03, HBA 4, HBD 2, PSA 66.91, QED 0.55
Compound (SMILES): [18F]CCn1cc(-c2ccncc2)c(-c2ccc(OCc3ccc4ccccc4n3)cc2)n1
InChIKey: OKSASUFSNRSZFA-FMLNDMEQSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Binding affinity to full length human PDE10A assessed as dissociation constant
Measurement: Kd = 6.62 nM (pChEMBL 8.180000305175781)
Descriptors: MW 424.48, ALogP 5.71, HBA 5, HBD 0, PSA 52.83, QED 0.34
Compound (SMILES): C[C@H](CCC=C(CO)CO)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C
InChIKey: JVGJXXNUVVQEIG-MCKXIFHVSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Binding affinity to TNF-alpha (unknown origin)
Measurement: Kd = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 454.7, ALogP 6.41, HBA 3, HBD 2, PSA 57.53, QED 0.46
Compound (SMILES): Cc1cc(OC[C@@H]2CN(C)c3ccccc3O2)cc(C)c1C(=O)Nc1cc(CC(=O)O)ccc1Cl
InChIKey: PHKSNMJTGYQRRJ-FQEVSTJZSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Antagonist activity at prostanoid DP receptor in human platelet rich plasma assessed as inhibition of PGD2-induced intracellular cAMP production after 10 mins by enzyme immunoassay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 494.98, ALogP 5.11, HBA 5, HBD 2, PSA 88.1, QED 0.47
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(-c4ccccc4C)n3c2n1
InChIKey: MVPONTPZYKDJPY-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of recombinant human PDE3A using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 318.38, ALogP 3.88, HBA 5, HBD 0, PSA 52.31, QED 0.56
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(-c4cc(Cl)ccc4Cl)n3c2n1
InChIKey: RMKFHXBPLKSLMZ-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of recombinant human PDE3A using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 373.24, ALogP 4.88, HBA 5, HBD 0, PSA 52.31, QED 0.5
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(-c4ccc(F)cc4Cl)n3c2n1
InChIKey: FOCSRCJRUICCOO-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of recombinant human PDE3A using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 356.79, ALogP 4.36, HBA 5, HBD 0, PSA 52.31, QED 0.54
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(-c4cccc(C(N)=O)c4)n3c2n1
InChIKey: LPLOWECFLAFSLK-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of recombinant human PDE3A using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 347.38, ALogP 2.67, HBA 6, HBD 1, PSA 95.4, QED 0.61
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(-c4sccc4C)n3c2n1
InChIKey: FNTGJJLOKISHIS-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of recombinant human PDE3A using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 324.41, ALogP 3.94, HBA 6, HBD 0, PSA 52.31, QED 0.56
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(-c4c(C)nn(C)c4C)n3c2n1
InChIKey: OYQMVYLFCJQBFJ-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of recombinant human PDE3A using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.4, ALogP 2.92, HBA 7, HBD 0, PSA 70.13, QED 0.56
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(-c4sc(C)nc4C)n3c2n1
InChIKey: FHILGPQALCJBPN-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of recombinant human PDE3A using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 5280 nM (pChEMBL 5.28000020980835)
Descriptors: MW 339.42, ALogP 3.64, HBA 7, HBD 0, PSA 65.2, QED 0.56
Compound (SMILES): COc1ccc(F)cc1C(C)(C)C[C@@](O)(Cc1cc2ccccc2[nH]1)C(F)(F)F
InChIKey: HINCRROTVFUICG-NRFANRHFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity of glucocorticoid receptor in HFF assessed as induction of aromatase activity by measuring beta-estradiol activity after 18 to 24 hrs by ELISA
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 409.42, ALogP 5.52, HBA 2, HBD 2, PSA 45.25, QED 0.53
Compound (SMILES): COc1ccc(F)cc1C(C)(C)C[C@](O)(Cc1cc2ccccc2[nH]1)C(F)(F)F
InChIKey: HINCRROTVFUICG-OAQYLSRUSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity of glucocorticoid receptor in HFF assessed as induction of aromatase activity by measuring beta-estradiol activity after 18 to 24 hrs by ELISA
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 409.42, ALogP 5.52, HBA 2, HBD 2, PSA 45.25, QED 0.53
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cccc(F)c2[nH]1)C(F)(F)F
InChIKey: BCWFWNBNYVPLRF-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity of glucocorticoid receptor in HFF assessed as induction of aromatase activity by measuring beta-estradiol activity after 18 to 24 hrs by ELISA
Measurement: EC50 = 473 nM (pChEMBL 6.329999923706055)
Descriptors: MW 427.41, ALogP 5.66, HBA 2, HBD 2, PSA 45.25, QED 0.5
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cccc(C)c2[nH]1)C(F)(F)F
InChIKey: AXAIJGRNQQORMC-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity of glucocorticoid receptor in HFF assessed as induction of aromatase activity by measuring beta-estradiol activity after 18 to 24 hrs by ELISA
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 423.45, ALogP 5.83, HBA 2, HBD 2, PSA 45.25, QED 0.49
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cccc(C(F)(F)F)c2[nH]1)C(F)(F)F
InChIKey: WPABLAUGQPSKHQ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity of glucocorticoid receptor in HFF assessed as induction of aromatase activity by measuring beta-estradiol activity after 18 to 24 hrs by ELISA
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 477.42, ALogP 6.54, HBA 2, HBD 2, PSA 45.25, QED 0.4
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cccc(C#N)c2[nH]1)C(F)(F)F
InChIKey: UVNQTHIANKSLKK-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity of glucocorticoid receptor in HFF assessed as induction of aromatase activity by measuring beta-estradiol activity after 18 to 24 hrs by ELISA
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 434.43, ALogP 5.39, HBA 3, HBD 2, PSA 69.04, QED 0.51
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2c(C)cccc2[nH]1)C(F)(F)F
InChIKey: SMYUZCJLGBMSME-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity of glucocorticoid receptor in HFF assessed as induction of aromatase activity by measuring beta-estradiol activity after 18 to 24 hrs by ELISA
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 423.45, ALogP 5.83, HBA 2, HBD 2, PSA 45.25, QED 0.49
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1)c1cn(Cc2c(F)cccc2Cl)c2ccc(=O)[nH]c2c1=O
InChIKey: MSQQXQFZLXSONK-UHFFFAOYSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A (SINGLE PROTEIN), Homo sapiens
UniProt: O60658
Assay: Inhibition of human recombinant PDE8A
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 508.94, ALogP 3.62, HBA 6, HBD 2, PSA 96.43, QED 0.43
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2cn(Cc3c(F)cccc3Cl)c3ccc(=O)[nH]c3c2=O)cc1
InChIKey: WZRPREYJPXVHGG-UHFFFAOYSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A (SINGLE PROTEIN), Homo sapiens
UniProt: O60658
Assay: Inhibition of human recombinant PDE8A
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 494.95, ALogP 4.63, HBA 5, HBD 2, PSA 87.2, QED 0.39
Compound (SMILES): N#Cc1c(O)nc(SCc2ccccc2Cl)nc1-c1ccccc1
InChIKey: XHGLXNUIRLXTQE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) using FAM-labeled JQ-1 as fluorescent substrate assessed as inhibition constant incubated for 30 mins by competitive fluorescence polarization method
Measurement: Ki = 12270 nM (pChEMBL 4.909999847412109)
Descriptors: MW 353.83, ALogP 4.67, HBA 5, HBD 1, PSA 69.8, QED 0.54
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2c(C#N)cccc2[nH]1)C(F)(F)F
InChIKey: QSDGRHKNICEVHX-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity of glucocorticoid receptor in HFF assessed as induction of aromatase activity by measuring beta-estradiol activity after 18 to 24 hrs by ELISA
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 434.43, ALogP 5.39, HBA 3, HBD 2, PSA 69.04, QED 0.51
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cc(F)ccc2[nH]1)C(F)(F)F
InChIKey: HFWXCPFGOCGJDK-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity of glucocorticoid receptor in HFF assessed as induction of aromatase activity by measuring beta-estradiol activity after 18 to 24 hrs by ELISA
Measurement: EC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 427.41, ALogP 5.66, HBA 2, HBD 2, PSA 45.25, QED 0.5
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cc(C)ccc2[nH]1)C(F)(F)F
InChIKey: ICUQBHIVWGFWAR-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity of glucocorticoid receptor in HFF assessed as induction of aromatase activity by measuring beta-estradiol activity after 18 to 24 hrs by ELISA
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 423.45, ALogP 5.83, HBA 2, HBD 2, PSA 45.25, QED 0.49
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cc(C(F)(F)F)ccc2[nH]1)C(F)(F)F
InChIKey: HGNYBRFKHNQBPB-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity of glucocorticoid receptor in HFF assessed as induction of aromatase activity by measuring beta-estradiol activity after 18 to 24 hrs by ELISA
Measurement: EC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 477.42, ALogP 6.54, HBA 2, HBD 2, PSA 45.25, QED 0.4
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cc(C#N)ccc2[nH]1)C(F)(F)F
InChIKey: DORQSUNHACTGLQ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity of glucocorticoid receptor in HFF assessed as induction of aromatase activity by measuring beta-estradiol activity after 18 to 24 hrs by ELISA
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 434.43, ALogP 5.39, HBA 3, HBD 2, PSA 69.04, QED 0.51
Compound (SMILES): COc1ccc(F)cc1C(C)(C)C[C@@](O)(Cc1cc2cc(C#N)ccc2[nH]1)C(F)(F)F
InChIKey: DORQSUNHACTGLQ-QFIPXVFZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity of glucocorticoid receptor in HFF assessed as induction of aromatase activity by measuring beta-estradiol activity after 18 to 24 hrs by ELISA
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 434.43, ALogP 5.39, HBA 3, HBD 2, PSA 69.04, QED 0.51
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ccc(F)cc2[nH]1)C(F)(F)F
InChIKey: KNEYKCUMUCBZNB-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity of glucocorticoid receptor in HFF assessed as induction of aromatase activity by measuring beta-estradiol activity after 18 to 24 hrs by ELISA
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 427.41, ALogP 5.66, HBA 2, HBD 2, PSA 45.25, QED 0.5
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ccc(C)cc2[nH]1)C(F)(F)F
InChIKey: JZFUUMIFIPVITG-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity of glucocorticoid receptor in HFF assessed as induction of aromatase activity by measuring beta-estradiol activity after 18 to 24 hrs by ELISA
Measurement: EC50 = 976 nM (pChEMBL 6.010000228881836)
Descriptors: MW 423.45, ALogP 5.83, HBA 2, HBD 2, PSA 45.25, QED 0.49
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ccc(C(F)(F)F)cc2[nH]1)C(F)(F)F
InChIKey: NIJXJFCGNYEYSG-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity of glucocorticoid receptor in HFF assessed as induction of aromatase activity by measuring beta-estradiol activity after 18 to 24 hrs by ELISA
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 477.42, ALogP 6.54, HBA 2, HBD 2, PSA 45.25, QED 0.4
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ccc(C#N)cc2[nH]1)C(F)(F)F
InChIKey: KJUOEYJRZUJJLM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity of glucocorticoid receptor in HFF assessed as induction of aromatase activity by measuring beta-estradiol activity after 18 to 24 hrs by ELISA
Measurement: EC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 434.43, ALogP 5.39, HBA 3, HBD 2, PSA 69.04, QED 0.51
Compound (SMILES): CC(C)(CC(O)(Cc1cc2ccccc2[nH]1)C(F)(F)F)c1cccc2c1OCC2
InChIKey: NNTHLQVZGURUAX-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity of glucocorticoid receptor in HFF assessed as induction of aromatase activity by measuring beta-estradiol activity after 18 to 24 hrs by ELISA
Measurement: EC50 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 403.44, ALogP 5.31, HBA 2, HBD 2, PSA 45.25, QED 0.61
Compound (SMILES): CC(C)(CC(O)(Cc1cc2ccccc2[nH]1)C(F)(F)F)c1cc(F)cc2c1OCC2
InChIKey: UUIWYLMDKKQBJQ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity of glucocorticoid receptor in HFF assessed as induction of aromatase activity by measuring beta-estradiol activity after 18 to 24 hrs by ELISA
Measurement: EC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 421.43, ALogP 5.45, HBA 2, HBD 2, PSA 45.25, QED 0.54
Compound (SMILES): Cc1cc2c(c(C(C)(C)CC(O)(Cc3cc4ccccc4[nH]3)C(F)(F)F)c1)OCC2
InChIKey: USMFOMVHIKQVEN-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity of glucocorticoid receptor in HFF assessed as induction of aromatase activity by measuring beta-estradiol activity after 18 to 24 hrs by ELISA
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 417.47, ALogP 5.62, HBA 2, HBD 2, PSA 45.25, QED 0.57
Compound (SMILES): CC(C)(CC(O)(Cc1cc2ccccc2[nH]1)C(F)(F)F)c1cc(Br)cc2c1OCC2
InChIKey: PKGWJFNRGGGBJB-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity of glucocorticoid receptor in HFF assessed as induction of aromatase activity by measuring beta-estradiol activity after 18 to 24 hrs by ELISA
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 482.34, ALogP 6.07, HBA 2, HBD 2, PSA 45.25, QED 0.46
Compound (SMILES): CC(C)(CC(O)(Cc1cc2ccccc2[nH]1)C(F)(F)F)c1cc(C#N)cc2c1OCC2
InChIKey: QOZZBCZFOZCNQK-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity of glucocorticoid receptor in HFF assessed as induction of aromatase activity by measuring beta-estradiol activity after 18 to 24 hrs by ELISA
Measurement: EC50 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 428.45, ALogP 5.18, HBA 3, HBD 2, PSA 69.04, QED 0.59
Compound (SMILES): CC(C)(CC(O)(Cc1cc2ccccc2[nH]1)C(F)(F)F)c1cc(S(C)(=O)=O)cc2c1OCC2
InChIKey: MTJXQXWQRBOMIO-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human HeLa cells transfected with luciferase gene linked to MMTV promoter assessed as luciferase transactivation activity
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 481.54, ALogP 4.71, HBA 4, HBD 2, PSA 79.39, QED 0.53
Compound (SMILES): CC(C)(CC(O)(Cc1cc2cc(C#N)ccc2[nH]1)C(F)(F)F)c1cc(S(C)(=O)=O)cc2c1OCC2
InChIKey: PTSVXOMDYDMATJ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in HFF assessed as inhibition of IL1-induced IL-6 production after 18 to 24 hrs
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 506.55, ALogP 4.58, HBA 5, HBD 2, PSA 103.18, QED 0.51
Compound (SMILES): CC(C)(CC(O)(Cc1cc2ccc(C#N)cc2[nH]1)C(F)(F)F)c1cc(S(C)(=O)=O)cc2c1OCC2
InChIKey: QTOKABCAHAKYAS-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in HFF assessed as inhibition of IL1-induced IL-6 production after 18 to 24 hrs
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 506.55, ALogP 4.58, HBA 5, HBD 2, PSA 103.18, QED 0.51
Compound (SMILES): CC(C)(C[C@@](O)(Cc1cc2ccc(C#N)cc2[nH]1)C(F)(F)F)c1cc(S(C)(=O)=O)cc2c1OCC2
InChIKey: QTOKABCAHAKYAS-DEOSSOPVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in HFF assessed as inhibition of IL1-induced IL-6 production after 18 to 24 hrs
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 506.55, ALogP 4.58, HBA 5, HBD 2, PSA 103.18, QED 0.51