lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1Oc1ccnc(C=C(C)C)c1
InChIKey: QNIAIWPDMCWIIB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR phosphorylation in human NCI-H2073 cells incubated for 2 hrs by HTRF analysis
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 450.9, ALogP 6.79, HBA 6, HBD 1, PSA 69.16, QED 0.35
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nn(-c3ccc(S(N)(=O)=O)cc3)cc2/C=N/Nc2ccc(C(=O)O)cc2)cc1
InChIKey: OLGPGPIWZJHWQM-VULFUBBASA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins followed by substrate addition and measured after 30 mins by spectrophotometric method
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 539.6, ALogP 2.73, HBA 9, HBD 3, PSA 173.81, QED 0.23
Compound (SMILES): CCOC(=O)c1ccc(N/N=C/c2cn(-c3ccc(S(N)(=O)=O)cc3)nc2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: VNWPUTGKTZSMSK-LQKURTRISA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins followed by substrate addition and measured after 30 mins by spectrophotometric method
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 567.65, ALogP 3.21, HBA 10, HBD 2, PSA 162.81, QED 0.18
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(-c4ccccc4)cc3)cc3[nH]c(=O)ccc23)c(=O)[nH]1
InChIKey: SREMZTQRZOHQEH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641F mutant (unknown origin)
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 475.55, ALogP 5.1, HBA 3, HBD 3, PSA 94.82, QED 0.33
Compound (SMILES): CCCN1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)N4CCC[C@H]4C(=O)O)cc3)o2)S/C1=N\c1cccnc1
InChIKey: ZNVDRVPLDJHTMW-XXJPVGTRSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S immuno proteosome beta5c subunit using Ac-WLA-AMC as substrate measured after 30 mins
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 530.61, ALogP 5.04, HBA 7, HBD 1, PSA 116.31, QED 0.43
Compound (SMILES): C=CC(=O)Nc1cc(C(F)(F)F)ccc1-c1cc(NC(=O)C2CC2)c(C)c(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1
InChIKey: VFIMULHRHZVEMW-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 A677G mutant (unknown origin) using [3H]-SAM as substrate preincubated for 15 mins followed by substrate addition and measured after 180 mins by AlphaLISA assay
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 566.58, ALogP 5.39, HBA 4, HBD 4, PSA 120.16, QED 0.27
Compound (SMILES): C=CCOc1ccc(-c2cc(=O)c3c(F)cc(OC)cc3o2)cc1
InChIKey: HVKAVZFCBGIGMO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate preincubated for 15 mins followed by enzyme addition and measured after 20 mins by fluorescence microplate reader analysis
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 326.32, ALogP 4.17, HBA 4, HBD 0, PSA 48.67, QED 0.66
Compound (SMILES): COc1cc(-c2ccn3nc(Nc4cccc(CNC(C)=O)n4)cc3n2)cnc1OC
InChIKey: ZLIOLJNSOUWXQU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K delta (unknown origin) incubated for 1 hr in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 < 0.96 nM (pChEMBL 9.017999649047852)
Descriptors: MW 419.45, ALogP 2.58, HBA 9, HBD 2, PSA 115.56, QED 0.47
Compound (SMILES): C=CCN1C[C@H](OCc2ccc(F)cc2)C[C@H]1CNC(=O)c1cc(CCCF)cc(OC)c1OC
InChIKey: UXATXHBJCKNDIU-XZOQPEGZSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human D3 receptor expressed in HEK cells measured after 60 mins by gamma counting method
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 488.58, ALogP 4.32, HBA 5, HBD 1, PSA 60.03, QED 0.43
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C/C=C/CNC13CC4CC(C)(CC(C)(C4)C1)C3)C2
InChIKey: MQXBZGXYQPDNAD-UDEYFRBPSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine as substrate preincubated for 20 mins followed by substrate addition measured for 3 mins by Ellman's method
Measurement: IC50 = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 504.72, ALogP 5.12, HBA 5, HBD 2, PSA 53.96, QED 0.53
Compound (SMILES): CC1(C)CC=C(c2ccc(CN3CCOCC3)cc2)c2cc(C(=O)Nc3ccc(C(=O)O)cc3)ccc21
InChIKey: VTSHJCSZMTWEJL-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Antagonist activity at recombinant human RAR-beta expressed in mammalian cells in presence of ATRA by luciferase reporter gene based transactivation assay
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 496.61, ALogP 5.58, HBA 4, HBD 2, PSA 78.87, QED 0.47
Compound (SMILES): Cn1c(CNCc2ccccc2)nc2cc(C(=O)NO)ccc21
InChIKey: LKTVLNQPBHTDLZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) preincubated for 10 mins followed by substrate addition measured for 1 hr by fluorescence based assay
Measurement: IC50 = 976 nM (pChEMBL 6.010000228881836)
Descriptors: MW 310.36, ALogP 1.98, HBA 5, HBD 3, PSA 79.18, QED 0.5
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCCNC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1
InChIKey: BHGPKRWQJNEAQH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hrs followed by substrate addition and measured after 2 hrs by spectrophotometer based fluorometric assay
Measurement: IC50 = 404.4 nM (pChEMBL 6.389999866485596)
Descriptors: MW 722.85, ALogP 4.76, HBA 11, HBD 5, PSA 188.96, QED 0.09
Compound (SMILES): C=CC(=O)Nc1cc(F)ccc1-c1cc(C(=O)NCc2c(OC)cc(C)[nH]c2=O)c(C)c(N(C)C2CCOCC2)c1
InChIKey: SJPABTXFCLJOAY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 A677G mutant (unknown origin) using [3H]-SAM as substrate preincubated for 15 mins followed by substrate addition and measured after 180 mins by AlphaLISA assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 562.64, ALogP 4.48, HBA 6, HBD 3, PSA 112.76, QED 0.33
Compound (SMILES): CCCN1C(=O)/C(=C/c2ccc(-c3ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc3)o2)S/C1=N\c1cccnc1
InChIKey: LXRKDMJIIIYEDX-PKVADCEASA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S immuno proteosome beta5c subunit using Ac-WLA-AMC as substrate measured after 30 mins
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 576.68, ALogP 5.88, HBA 8, HBD 2, PSA 134.33, QED 0.3
Compound (SMILES): NCCCCNc1nc(-c2ccc(N3CCOCC3)cc2)cc2nccnc12
InChIKey: CUHWQLJZIUHUNR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk (unknown origin) incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 378.48, ALogP 2.68, HBA 7, HBD 2, PSA 89.19, QED 0.61
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nn(-c3ccc(S(N)(=O)=O)cc3)cc2C(=O)NN)cc1
InChIKey: RWKCTSLTJGBEQO-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins followed by substrate addition and measured after 30 mins by spectrophotometric method
Measurement: IC50 = 538 nM (pChEMBL 6.269999980926514)
Descriptors: MW 435.49, ALogP 0.19, HBA 8, HBD 3, PSA 167.24, QED 0.29
Compound (SMILES): O=c1[nH]c(CN2CC(Oc3ccncc3)C2)cn2c(-c3ccc(F)cc3)ncc12
InChIKey: OPPJESMUQLKXLM-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P54750
Assay: TBD: TBD
Measurement: IC50 = 45090 nM (pChEMBL 4.349999904632568)
Descriptors: MW 391.41, ALogP 2.49, HBA 6, HBD 1, PSA 75.52, QED 0.57
Compound (SMILES): CCOC(=O)c1ccc(N/N=C/c2cn(-c3ccc(S(N)(=O)=O)cc3)nc2-c2ccc(OC)cc2)cc1
InChIKey: DTDGFCZMBFULEX-LQKURTRISA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins followed by substrate addition and measured after 30 mins by spectrophotometric method
Measurement: IC50 = 1961 nM (pChEMBL 5.710000038146973)
Descriptors: MW 519.58, ALogP 3.82, HBA 9, HBD 2, PSA 137.9, QED 0.19
Compound (SMILES): COc1cc(F)cc2oc(-c3ccc(OC(C)C)cc3)cc(=O)c12
InChIKey: ALZMIJNBGPMEDI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate preincubated for 15 mins followed by enzyme addition and measured after 20 mins by fluorescence microplate reader analysis
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 328.34, ALogP 4.39, HBA 4, HBD 0, PSA 48.67, QED 0.71
Compound (SMILES): COc1cc(-c2cc(C(=O)NCc3c(C)cc(C)[nH]c3=O)c3ccc(=O)[nH]c3c2)ccc1F
InChIKey: JOKSQKDWZQHTLM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641F mutant (unknown origin)
Measurement: IC50 = 5.43 nM (pChEMBL 8.270000457763672)
Descriptors: MW 447.47, ALogP 3.58, HBA 4, HBD 3, PSA 104.05, QED 0.44
Compound (SMILES): C=CC(=O)Nc1cc(C(F)(F)F)ccc1-c1cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c(C)c(N(C)C2COC2)c1
InChIKey: CEBIEAYELQYLTP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 A677G mutant (unknown origin) using [3H]-SAM as substrate preincubated for 15 mins followed by substrate addition and measured after 180 mins by AlphaLISA assay
Measurement: IC50 = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 568.6, ALogP 4.88, HBA 5, HBD 3, PSA 103.53, QED 0.34
Compound (SMILES): CC1(C)CC=C(c2ccc(N3CCOCC3)cc2)c2cc(C(=O)Nc3ccc(C(=O)O)cc3)ccc21
InChIKey: KGKNZAFDQDSTMO-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Antagonist activity at recombinant human RAR-beta expressed in mammalian cells in presence of ATRA by luciferase reporter gene based transactivation assay
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 482.58, ALogP 5.59, HBA 4, HBD 2, PSA 78.87, QED 0.5
Compound (SMILES): COc1cc(-c2ccn3nc(Nc4cccc(CNC(=O)C(F)F)n4)cc3n2)cnc1OC
InChIKey: RPSYNNOLAXEZAD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K delta (unknown origin) incubated for 1 hr in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 < 0.96 nM (pChEMBL 9.017999649047852)
Descriptors: MW 455.43, ALogP 2.83, HBA 9, HBD 2, PSA 115.56, QED 0.42
Compound (SMILES): Cc1nc2[nH]cc(Cc3ccc(NCc4ccc(C(F)(F)F)nc4)nc3)c2c(C)c1O
InChIKey: YQMUMVPJUCSKMU-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit (unknown origin) in presence of ATP
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 427.43, ALogP 4.9, HBA 5, HBD 3, PSA 86.72, QED 0.42
Compound (SMILES): C=CC(=O)Nc1cc(F)ccc1-c1cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c(C)c(N(CC)C(=O)C2CC2)c1
InChIKey: YNOVINNHEMOALH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 A677G mutant (unknown origin) using [3H]-SAM as substrate preincubated for 15 mins followed by substrate addition and measured after 180 mins by AlphaLISA assay
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 544.63, ALogP 4.92, HBA 4, HBD 3, PSA 111.37, QED 0.33
Compound (SMILES): Cc1ccc(-c2ccnc3c(C#N)c(C)nn23)cc1
InChIKey: UFBDDUGKCAERNV-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human recombinant GST-tagged-ALK2 (147 to 509 residues) using Casein as substrate in presence of ATP by ADP-Glo luminescence assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 248.29, ALogP 2.88, HBA 4, HBD 0, PSA 53.98, QED 0.66
Compound (SMILES): CC(C)Oc1nc2nn(C34COC(C)(C3)C4)cc2cc1C(=O)Nc1cccn([C@H]2C[C@@H]2C)c1=O
InChIKey: WWRZTDGAFIEXSG-FDQWALFWSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human whole blood assessed as inhibition of R848-induced IL-1beta production preincubated with compound for 1 hr followed by R848 stimulation and measured after 4 hrs by MSD assay
Measurement: IC50 = 834 nM (pChEMBL 6.079999923706055)
Descriptors: MW 463.54, ALogP 3.49, HBA 8, HBD 1, PSA 100.27, QED 0.6
Compound (SMILES): CCN1CCN(C2CCN(c3ccc(Nc4nc(Nc5ccccc5N(C)S(C)(=O)=O)c5cc[nH]c5n4)cc3F)CC2)CC1
InChIKey: BGFCKDYZUCXPDC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) in presence of ATP by FRET assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 621.79, ALogP 4.59, HBA 9, HBD 3, PSA 112.73, QED 0.25
Compound (SMILES): COc1cc(-c2ccn3nc(Nc4cccc(CNC(=O)c5ccco5)n4)cc3n2)cnc1OC
InChIKey: KFBBYMDWDSZYSP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K delta (unknown origin) incubated for 1 hr in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 < 0.96 nM (pChEMBL 9.017999649047852)
Descriptors: MW 471.48, ALogP 3.47, HBA 10, HBD 2, PSA 128.7, QED 0.35
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(Br)cc3)cc3[nH]c(=O)ccc23)c(=O)[nH]1
InChIKey: FWUSKFGOQPGORO-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641F mutant (unknown origin)
Measurement: IC50 = 5.68 nM (pChEMBL 8.25)
Descriptors: MW 478.35, ALogP 4.19, HBA 3, HBD 3, PSA 94.82, QED 0.41
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@H](Oc1nc3ccccc3n1-c1ccccc1)C2
InChIKey: PULJCGFLKSMODH-BCDXTJNWSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO-K1 cell membrane assessed as inhibition constant incubated for 90 mins by competitive radioligand binding assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 333.44, ALogP 4.03, HBA 4, HBD 0, PSA 30.29, QED 0.72
Compound (SMILES): CN1CCN(C2CCN(c3ccc(Nc4nc(Nc5ccccc5N(C)S(C)(=O)=O)c5cc[nH]c5n4)cc3F)CC2)CC1
InChIKey: ALIDDWLWSGSJPS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) in presence of ATP by FRET assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 607.76, ALogP 4.2, HBA 9, HBD 3, PSA 112.73, QED 0.27
Compound (SMILES): C#CCOc1ccc(-c2cc(=O)c3c(F)cc(OC)cc3o2)cc1
InChIKey: BBLHZMRZCUNMJI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate preincubated for 15 mins followed by enzyme addition and measured after 20 mins by fluorescence microplate reader analysis
Measurement: IC50 = 27620 nM (pChEMBL 4.559999942779541)
Descriptors: MW 324.31, ALogP 3.62, HBA 4, HBD 0, PSA 48.67, QED 0.69
Compound (SMILES): CC(Oc1cc(F)ccc1C(F)(F)F)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: VMGOMDAPKWBZMZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by Microbeta plate reader based analysis
Measurement: Ki = 6977 nM (pChEMBL 5.159999847412109)
Descriptors: MW 400.38, ALogP 2.5, HBA 7, HBD 1, PSA 80.4, QED 0.79
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nn(-c3ccc(S(N)(=O)=O)cc3)cc2C(=O)NO)cc1
InChIKey: KQGFPNJOTRAFEC-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins followed by substrate addition and measured after 30 mins by spectrophotometric method
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 436.47, ALogP 0.71, HBA 8, HBD 3, PSA 161.45, QED 0.39
Compound (SMILES): COc1cc(Cl)cc2oc(-c3ccc(CC(C)C)cc3)cc(=O)c12
InChIKey: VIPHGBMLYXFIIB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate preincubated for 15 mins followed by enzyme addition and measured after 20 mins by fluorescence microplate reader analysis
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 342.82, ALogP 5.32, HBA 3, HBD 0, PSA 39.44, QED 0.64
Compound (SMILES): C=CCOc1ccc(-c2cc(=O)c3c(O)cc(F)cc3o2)cc1
InChIKey: DFXKVDHDRBBQFA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate preincubated for 15 mins followed by enzyme addition and measured after 20 mins by fluorescence microplate reader analysis
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 312.3, ALogP 3.87, HBA 4, HBD 1, PSA 59.67, QED 0.74
Compound (SMILES): CCCOc1ccc(-c2cc(=O)c3c(F)cc(OC)cc3o2)cc1
InChIKey: FGKFYVTYKUWTFS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate preincubated for 15 mins followed by enzyme addition and measured after 20 mins by fluorescence microplate reader analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 328.34, ALogP 4.4, HBA 4, HBD 0, PSA 48.67, QED 0.7
Compound (SMILES): C=CCN1C[C@@H](OC(=O)Nc2ccc(-c3ccsc3)cc2)C[C@@H]1CNC(=O)c1cc(CCCF)cc(OC)c1OC
InChIKey: XCLOPBYSKIWJNJ-FTJBHMTQSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human D3 receptor expressed in HEK cells measured after 60 mins by gamma counting method
Measurement: Ki = 28.1 nM (pChEMBL 7.550000190734863)
Descriptors: MW 581.71, ALogP 5.94, HBA 7, HBD 2, PSA 89.13, QED 0.24
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(Br)cc3)nc3[nH]nc(N)c23)cc1OC
InChIKey: CFUZORHXMOWNMN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE measured after 15 to 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 425.29, ALogP 4.65, HBA 5, HBD 2, PSA 86.05, QED 0.5
Compound (SMILES): COc1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)Nc4ccccc4N)cc3)cc2)nc(N2CCOCC2)n1
InChIKey: YTOYOHIYOYUJEA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hrs followed by substrate addition and measured after 2 hrs by spectrophotometer based fluorometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 540.58, ALogP 3.86, HBA 9, HBD 4, PSA 156.62, QED 0.26
Compound (SMILES): C[C@@H](NCc1ccccc1)c1nc2cc(C(=O)NO)ccc2n1C
InChIKey: QYUJOFDYFDOOEV-GFCCVEGCSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) preincubated for 10 mins followed by substrate addition measured for 1 hr by fluorescence based assay
Measurement: IC50 = 841 nM (pChEMBL 6.079999923706055)
Descriptors: MW 324.38, ALogP 2.54, HBA 5, HBD 3, PSA 79.18, QED 0.5
Compound (SMILES): COc1cc(-c2ccn3nc(Nc4cccc(CNC(=O)c5ccc(C(F)(F)F)cc5)n4)cc3n2)cnc1OC
InChIKey: PJLUTTPQJZNOFE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K delta (unknown origin) incubated for 1 hr in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 = 2.18 nM (pChEMBL 8.65999984741211)
Descriptors: MW 549.51, ALogP 4.9, HBA 9, HBD 2, PSA 115.56, QED 0.28
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](O)[C@H](N)Cc2ccccc2)[C@@H](C)CC)cc1
InChIKey: SVFSPNJSSFAYEA-HIGLYJDASA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using Boc-Lys (acetyl)-AMC as substrate incubated for 1 hr followed by substrate addition and further incubated for 2 hrs by fluorescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 610.8, ALogP 1.94, HBA 7, HBD 7, PSA 174.68, QED 0.1
Compound (SMILES): Cc1ncccc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1CCCCNC(=O)OC(C)(C)C
InChIKey: VVANCVZZUFEJDW-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 5 min followed by substrate and NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 466.54, ALogP 3.4, HBA 7, HBD 3, PSA 141.23, QED 0.43
Compound (SMILES): CC1(C)C(/C=C/C2=C(Oc3ccc(C[C@H](NC(=O)c4ccc(CCCCc5cc6c(=O)[nH]c(N)nc6[nH]5)cc4)C(=O)O)cc3)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccccc4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)[O-])c2ccccc21
InChIKey: WIOCKFNYZFCIJD-MPLRIKRWSA-N
Target: Folate receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: Q05685
Assay: Binding affinity to Folate receptor beta in mouse RAW264.7 cells assessed as dissociation constant
Measurement: Kd = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 1180.46
Compound (SMILES): CCCN1C(=O)/C(=C/c2ccc(-c3ccc(NC(=O)CCC(=O)O)cc3)o2)S/C1=N\c1cccnc1
InChIKey: LIZKWTYMAWLSMC-KMQPVVIOSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S immuno proteosome beta5c subunit using Ac-WLA-AMC as substrate measured after 30 mins
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 504.57, ALogP 5.16, HBA 7, HBD 2, PSA 125.1, QED 0.39
Compound (SMILES): CCCN1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)O)cc3)o2)S/C1=N\c1cccnc1
InChIKey: BQMLMRVZVNFPGJ-VDJWSQCXSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S immuno proteosome beta5c subunit using Ac-WLA-AMC as substrate measured after 30 mins
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 433.49, ALogP 5.05, HBA 6, HBD 1, PSA 96, QED 0.55
Compound (SMILES): CC(Oc1cccc(Cl)c1F)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: FHYXSLBVXNQUAJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by Microbeta plate reader based analysis
Measurement: Ki = 2129 nM (pChEMBL 5.670000076293945)
Descriptors: MW 366.83, ALogP 2.14, HBA 7, HBD 1, PSA 80.4, QED 0.89
Compound (SMILES): COCCN1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)O)cc3C)o2)S/C1=N\c1ccccc1
InChIKey: UCPNLUMDFFZLIH-GZAOZUBMSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S immuno proteosome beta5c subunit using Ac-WLA-AMC as substrate measured after 30 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 462.53, ALogP 5.2, HBA 6, HBD 1, PSA 92.34, QED 0.49
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1
InChIKey: RDPNVZVVFNCXJA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hrs followed by substrate addition and measured after 2 hrs by spectrophotometer based fluorometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 595.66, ALogP 3.69, HBA 10, HBD 4, PSA 159.86, QED 0.23
Compound (SMILES): Cc1ccc(-c2nn(-c3ccc(S(N)(=O)=O)cc3)cc2/C=N/Nc2ccc(C(=O)O)cc2)cc1
InChIKey: BOLIDZMFBPPYGU-VULFUBBASA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins followed by substrate addition and measured after 30 mins by spectrophotometric method
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 475.53, ALogP 3.64, HBA 7, HBD 3, PSA 139.67, QED 0.28
Compound (SMILES): COc1cc(-c2ccn3nc(Nc4cccc(CN)n4)cc3n2)cnc1OC
InChIKey: DSLTXRYHANMRCS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K delta (unknown origin) incubated for 1 hr in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 = 1.91 nM (pChEMBL 8.720000267028809)
Descriptors: MW 377.41, ALogP 2.41, HBA 9, HBD 2, PSA 112.48, QED 0.53
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)NCc1ccc(C(=O)NO)cc1.Cl
InChIKey: RMTDAVLTDMBUDH-CCXMUWKTSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using Boc-Lys (acetyl)-AMC as substrate incubated for 1 hr followed by substrate addition and further incubated for 2 hrs by fluorescence assay
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 456.54, ALogP 0.88, HBA 6, HBD 6, PSA 153.78, QED 0.22
Compound (SMILES): COc1ccc2nc(NC(=O)CCl)sc2c1
InChIKey: OYGSDMFSKFBVOM-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant caspase-3 (unknown origin) using Z-VDVAD-AFC as substrate measured after 40 mins by fluorescence assay
Measurement: IC50 > 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 256.71, ALogP 2.48, HBA 4, HBD 1, PSA 51.22, QED 0.86
Compound (SMILES): CC[C@H](C)[C@H]1C(=O)N(Cc2cccc3ccccc23)C[C@@H]2N(C(=O)NCc3ccccc3)CCC(=O)N12
InChIKey: DFHDXOMADNOWJH-OEQAEZTDSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Agonist activity at Staphylococcus aureus ClpP extracted from Escherichia coli BL21 (DE3) cells using alpha-casein as substrate assessed as substrate hydrolysis preincubated for 15 mins followed by substrate addition and measured after 2 hrs by SDS-PAGE analysis
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 498.63, ALogP 4.37, HBA 3, HBD 1, PSA 72.96, QED 0.55
Compound (SMILES): COc1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)Nc4ccc(F)c(F)c4N)cc3)cc2)nc(N2CCOCC2)n1
InChIKey: GHZNGWUQJVHMBC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hrs followed by substrate addition and measured after 2 hrs by spectrophotometer based fluorometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 576.56, ALogP 4.14, HBA 9, HBD 4, PSA 156.62, QED 0.24
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)[C@H](CC(C)C)NC(=O)Nc2c(C)cccc2C)cc1
InChIKey: WDJKKUZGROJNGQ-QFIPXVFZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using Boc-Lys (acetyl)-AMC as substrate incubated for 1 hr followed by substrate addition and further incubated for 2 hrs by fluorescence assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 467.61, ALogP 3.8, HBA 4, HBD 5, PSA 111.36, QED 0.26
Compound (SMILES): C=CCN1C[C@H](OC(=O)Nc2ccc(-c3ccsc3)cc2)C[C@H]1CNC(=O)c1cc(CCCF)cc(OC)c1OC
InChIKey: XCLOPBYSKIWJNJ-IZZNHLLZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human D2L receptor expressed in HEK cells measured after 60 mins by gamma counting method
Measurement: Ki = 28.8 nM (pChEMBL 7.539999961853027)
Descriptors: MW 581.71, ALogP 5.94, HBA 7, HBD 2, PSA 89.13, QED 0.24
Compound (SMILES): CCC(Oc1cc(F)ccc1C(F)(F)F)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: CHSQMFLFLYXMGA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by Microbeta plate reader based analysis
Measurement: Ki = 2906 nM (pChEMBL 5.539999961853027)
Descriptors: MW 414.41, ALogP 2.89, HBA 7, HBD 1, PSA 80.4, QED 0.75
Compound (SMILES): CC(C)COc1ccc(-c2cc(=O)c3c(O)cc(F)cc3o2)cc1
InChIKey: JTAQYZXMANAHGT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate preincubated for 15 mins followed by enzyme addition and measured after 20 mins by fluorescence microplate reader analysis
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 328.34, ALogP 4.34, HBA 4, HBD 1, PSA 59.67, QED 0.77
Compound (SMILES): COc1cc(-c2ccn3nc(Nc4cccc(CNC(=O)C5CCCC5)n4)cc3n2)cnc1OC
InChIKey: OCQKCCHSJMAUAS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K delta (unknown origin) incubated for 1 hr in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 < 0.96 nM (pChEMBL 9.017999649047852)
Descriptors: MW 473.54, ALogP 3.75, HBA 9, HBD 2, PSA 115.56, QED 0.4
Compound (SMILES): Nc1nonc1-c1nc2cccc(F)c2n1Cc1cccnn1
InChIKey: ONRXHVJHFORDDI-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 13 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R1P5
Assay: Inhibition of mouse KCNK13 transfected in HEK293 cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 311.28, ALogP 1.65, HBA 8, HBD 1, PSA 108.54, QED 0.61
Compound (SMILES): Cc1nc(-c2c(C)nn3c(-c4ccc(Br)cc4)ccnc23)no1
InChIKey: FHDWIGULMZBHAT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant full-length PIM1 expressed in baculovirus infected Sf9 cells using S6K as substrate in presence of ATP by ADP-Glo luminescence kinase assay
Measurement: IC50 = 4810 nM (pChEMBL 5.320000171661377)
Descriptors: MW 370.21, ALogP 3.83, HBA 6, HBD 0, PSA 69.11, QED 0.54
Compound (SMILES): Cc1ccc(-c2nn(-c3ccc(S(N)(=O)=O)cc3)cc2/C=N/Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: BOFBLIZOSGHWAW-VULFUBBASA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins followed by substrate addition and measured after 30 mins by spectrophotometric method
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 510.6, ALogP 2.59, HBA 8, HBD 3, PSA 162.53, QED 0.26
Compound (SMILES): C#CCOc1ccc(-c2cc(=O)c3c(OC)cc(F)cc3o2)cc1
InChIKey: WOFBOSXYRYKOBP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate preincubated for 15 mins followed by enzyme addition and measured after 20 mins by fluorescence microplate reader analysis
Measurement: IC50 = 10170 nM (pChEMBL 4.989999771118164)
Descriptors: MW 324.31, ALogP 3.62, HBA 4, HBD 0, PSA 48.67, QED 0.69
Compound (SMILES): CCOC(=O)c1cn(-c2ccc(S(N)(=O)=O)cc2)nc1-c1ccc(Br)cc1
InChIKey: KXKLGXJXFJCXMA-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins followed by substrate addition and measured after 30 mins by spectrophotometric method
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 450.31, ALogP 3.13, HBA 6, HBD 1, PSA 104.28, QED 0.6
Compound (SMILES): C=CCN1CC[C@H](OCCCN)[C@H]1CNC(=O)c1cc(CCCF)cc(OC)c1OC
InChIKey: WBFWNZOPXYBZFJ-UXHICEINSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human D3 receptor expressed in HEK cells measured after 60 mins by gamma counting method
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 437.56, ALogP 2.33, HBA 6, HBD 2, PSA 86.05, QED 0.34
Compound (SMILES): O=C1Nc2cn(C3CCOCC3)nc2C(=O)NCCOCCCc2cc(ccn2)-c2nc1cs2
InChIKey: KZGLLUROZWHLOJ-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Biochemical Assay: The biochemical assay is in a AlphaScreen format. The kinase reaction is based on the IRAK-4 phosphorylation of a biotin labeled peptide. The phosphopeptide is incubated with anti-phosphothreonine antibody as well as streptavidin- and protein A-coated beads. Binding of the protein-A coated beads to the antibody and the streptavidin beads to the peptide, leads to an energy transfer from one bead to the other, ultimately producing a luminescent/fluorescent signal.Generally, the kinase reaction is carried out at 1 nM IRAK4, 1.6 μM peptide, 10 μM ATP in reaction buffer 50 mM Hepes, 60 mM NaCl, 5 mM MgCl2, 0.25 mM MnCl2, 2 mM DTT, 0.01% BSA, 0.01% Tween-20) for 3.5 h at RT.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 482.57, ALogP 2.7, HBA 9, HBD 2, PSA 120.26, QED 0.55
Compound (SMILES): Cc1ccc(-c2ccnc3c(/C(N)=N/O)c(C)nn23)cc1
InChIKey: UODOVESKEUAVCH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant full-length PIM1 expressed in baculovirus infected Sf9 cells using S6K as substrate in presence of ATP by ADP-Glo luminescence kinase assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 281.32, ALogP 2.11, HBA 5, HBD 2, PSA 88.8, QED 0.33
Compound (SMILES): Cc1ccc(C2=CCC(C)(C)c3ccc(C(=O)NCc4ccc(C(=O)O)cc4)cc32)cc1
InChIKey: VYUYSPPENRCFRD-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Antagonist activity at recombinant human RAR-beta expressed in mammalian cells in presence of ATRA by luciferase reporter gene based transactivation assay
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 425.53, ALogP 5.74, HBA 2, HBD 2, PSA 66.4, QED 0.55
Compound (SMILES): CC(C)n1cnc2c(NCc3ccccn3)nc(N3CCC(C4CCN(CCO)CC4)CC3)nc21
InChIKey: NKDOPEFRNJXAOV-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of CLK2 (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 478.65, ALogP 3.34, HBA 9, HBD 2, PSA 95.23, QED 0.51
Compound (SMILES): CN(C)C1CCN(C(=O)c2cnc3ccc(-c4ccc5oc(N)nc5c4)cn23)CC1
InChIKey: KNWWEXOSAULKHT-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase regulatory subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O00459
Assay: PI 3-Kinase HTRF Assay: Briefly, the assay is a time resolved FRET assay that indirectly measures PIP3 product formed by the activity of a PI3-K. The kinase reaction is performed in a microtitre plate (e.g., a 384 well microtitre plate). The total reaction volume is approximately 20 ul per well. In the first step, each well receives 2 ul of test compound in 20% dimethylsulphoxide resulting in a 2% DMSO final concentration. Next, approximately 14.5 ul of a kinase/PIP2 mixture (diluted in 1x reaction buffer) is added per well for a final concentration of 0.25-0.3 ug/ml kinase and 10 uM PIP2. The plate is sealed and incubated for 15 minutes at room temperature. To start the reaction, 3.5 ul of ATP (diluted in 1x reaction buffer) is added per well for a final concentration of 10 uM ATP. The plate is sealed and incubated for 1 hour at room temperature. The reaction is stopped by adding 5 ul of Stop Solution per well and then 5 ul of Detection Mix is added per well. The plate is sealed, incubated for 1 hour at room temperature, and then read on an appropriate plate reader.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.47, ALogP 2.89, HBA 7, HBD 1, PSA 92.9, QED 0.56
Compound (SMILES): Cc1ccc(C2=CCC(C)(C)c3ccc(N4CCc5cc(C(=O)O)ccc5C4)cc32)cc1
InChIKey: ZRQWFCKXWSRFQP-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Antagonist activity at recombinant human RAR-beta expressed in mammalian cells in presence of ATRA by luciferase reporter gene based transactivation assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 423.56, ALogP 6.37, HBA 2, HBD 1, PSA 40.54, QED 0.53
Compound (SMILES): C=CCOc1ccc(-c2cc(=O)c3c(Cl)cc(OC)cc3o2)cc1
InChIKey: NPODAKQNHYDOBS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate preincubated for 15 mins followed by enzyme addition and measured after 20 mins by fluorescence microplate reader analysis
Measurement: IC50 = 809 nM (pChEMBL 6.090000152587891)
Descriptors: MW 342.78, ALogP 4.69, HBA 4, HBD 0, PSA 48.67, QED 0.63
Compound (SMILES): C=CC(=O)Nc1ccccc1-c1cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c(C)c(N(CC)C(=O)C2CC2)c1
InChIKey: SEYYUCIZNRPFKP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 A677G mutant (unknown origin) using [3H]-SAM as substrate preincubated for 15 mins followed by substrate addition and measured after 180 mins by AlphaLISA assay
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 526.64, ALogP 4.78, HBA 4, HBD 3, PSA 111.37, QED 0.35
Compound (SMILES): C=CCN1C[C@H](OCCCCN)C[C@H]1CNC(=O)c1cc(CCCF)cc(OC)c1OC
InChIKey: BNFWJAQYVFRKRJ-VQTJNVASSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human D3 receptor expressed in HEK cells measured after 60 mins by gamma counting method
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 451.58, ALogP 2.72, HBA 6, HBD 2, PSA 86.05, QED 0.32
Compound (SMILES): COc1cc(F)c2c(=O)cc(-c3ccc(CC(C)C)cc3)oc2c1
InChIKey: IQKLAGWGZMUOSN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate preincubated for 15 mins followed by enzyme addition and measured after 20 mins by fluorescence microplate reader analysis
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 326.37, ALogP 4.81, HBA 3, HBD 0, PSA 39.44, QED 0.69
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1Oc1ccnc(/C=C/CN(C)C)c1
InChIKey: XALBFMNZSNKUKP-AATRIKPKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR phosphorylation in human NCI-H2073 cells incubated for 2 hrs by HTRF analysis
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 479.94, ALogP 5.94, HBA 7, HBD 1, PSA 72.4, QED 0.34
Compound (SMILES): C=CCN1C[C@H](OCCN)C[C@H]1CNC(=O)c1cc(CCCF)cc(OC)c1OC
InChIKey: NMGWKXZSQCGGGA-ZWKOTPCHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human D2L receptor expressed in HEK cells measured after 60 mins by gamma counting method
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 423.53, ALogP 1.94, HBA 6, HBD 2, PSA 86.05, QED 0.47
Compound (SMILES): CCCOc1ccc(-c2cc(=O)c3c(Cl)cc(OC)cc3o2)cc1
InChIKey: YTCMVYCDTAKWCC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate preincubated for 15 mins followed by enzyme addition and measured after 20 mins by fluorescence microplate reader analysis
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 344.79, ALogP 4.91, HBA 4, HBD 0, PSA 48.67, QED 0.66
Compound (SMILES): Cc1ccccc1-c1ccc2[nH]nc(CN(C)C)c2c1
InChIKey: WZRONBNNIUTGAV-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1
Measurement: IC50 = 38900 nM (pChEMBL 4.409999847412109)
Descriptors: MW 265.36, ALogP 3.6, HBA 2, HBD 1, PSA 31.92, QED 0.78
Compound (SMILES): COc1ccc(S(=O)(=O)NCCCNc2cc(-c3cn(C(C)(C)C)nc3-c3cccc(O)c3)ccn2)cc1
InChIKey: KZSUQTFUAGZIRM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of human JNK2 in presence of ATP
Measurement: IC50 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 535.67, ALogP 4.86, HBA 8, HBD 3, PSA 118.37, QED 0.25
Compound (SMILES): Cc1ccc(C2=CCC(C)(C)c3ccc(-c4ccc5cc(C(=O)O)ccc5n4)cc32)cc1
InChIKey: VERJIHDPKLEMCZ-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Antagonist activity at recombinant human RAR-beta expressed in mammalian cells in presence of ATRA by luciferase reporter gene based transactivation assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 419.52, ALogP 7.02, HBA 2, HBD 1, PSA 50.19, QED 0.39
Compound (SMILES): COc1ccc(COc2ccc(Cn3cnc4cc(C#CC5CCNC5)cnc43)cc2OC)cn1
InChIKey: KXNBFQQSVWHOOC-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human CSF1R phosphorylation in CSF1-stimulated HEK293 cells by fluorescence based analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 469.55, ALogP 3.43, HBA 8, HBD 1, PSA 83.32, QED 0.42
Compound (SMILES): CCOC(=O)c1ccc(N/N=C/c2cn(-c3ccc(S(N)(=O)=O)cc3)nc2-c2ccccc2)cc1
InChIKey: SAFXHAYDTMCWGA-JVWAILMASA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins followed by substrate addition and measured after 30 mins by spectrophotometric method
Measurement: IC50 = 885 nM (pChEMBL 6.050000190734863)
Descriptors: MW 489.56, ALogP 3.81, HBA 8, HBD 2, PSA 128.67, QED 0.22
Compound (SMILES): CCC(Oc1cc(Cl)cc(Cl)c1)c1nc(Nc2ccccc2)nc(N2CCN(C)CC2)n1
InChIKey: USIILAWARKIXKM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by Microbeta plate reader based analysis
Measurement: Ki = 19170 nM (pChEMBL 4.71999979019165)
Descriptors: MW 473.41, ALogP 5.2, HBA 7, HBD 1, PSA 66.41, QED 0.51
Compound (SMILES): O=C1[C@H](Cc2cnc[nH]2)N2C(=O)CCN(C(=O)NCc3ccccc3)[C@H]2CN1Cc1cccc2ccccc12
InChIKey: ZXICHRIOFQGVQP-RRPNLBNLSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Agonist activity at Staphylococcus aureus ClpP extracted from Escherichia coli BL21 (DE3) cells using alpha-casein as substrate assessed as substrate hydrolysis preincubated for 15 mins followed by substrate addition and measured after 2 hrs by SDS-PAGE analysis
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 522.61, ALogP 3.29, HBA 4, HBD 2, PSA 101.64, QED 0.41
Compound (SMILES): Cc1ccc(C2=CC(C)(C)Oc3ccc(S(=O)(=O)Nc4cc(F)c(C(=O)O)c(F)c4)cc32)cc1
InChIKey: XNMLARXOAPYIFQ-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Antagonist activity at recombinant human RAR-beta expressed in mammalian cells in presence of ATRA by luciferase reporter gene based transactivation assay
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 485.51, ALogP 5.37, HBA 4, HBD 2, PSA 92.7, QED 0.51
Compound (SMILES): CC(C)Oc1cc2nn(C34COC(C)(C3)C4)cc2cc1C(=O)Nc1cccn(C2CC2)c1=O
InChIKey: ZKSMKZLSDKNPMN-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human whole blood assessed as inhibition of R848-induced IL-1beta production preincubated with compound for 1 hr followed by R848 stimulation and measured after 4 hrs by MSD assay
Measurement: IC50 = 51.7 nM (pChEMBL 7.289999961853027)
Descriptors: MW 448.52, ALogP 3.85, HBA 7, HBD 1, PSA 87.38, QED 0.62
Compound (SMILES): C=CC(=O)Nc1cc(C)ccc1-c1cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c(C)c(N(C)C2CCOCC2)c1
InChIKey: SZEMYYYMLJAZTJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 A677G mutant (unknown origin) using [3H]-SAM as substrate preincubated for 15 mins followed by substrate addition and measured after 180 mins by AlphaLISA assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 542.68, ALogP 4.95, HBA 5, HBD 3, PSA 103.53, QED 0.35
Compound (SMILES): C[C@H](NC(=O)c1cnc2ccc(-c3ccc4oc(N)nc4c3)cn12)C(N)=O
InChIKey: BSQLZYLYNZVTMY-VIFPVBQESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) by ADP-Glo luminescent kinase assay
Measurement: IC50 = 818 nM (pChEMBL 6.090000152587891)
Descriptors: MW 364.37, ALogP 1.33, HBA 7, HBD 3, PSA 141.54, QED 0.5
Compound (SMILES): NCCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCCC1CCCCC1
InChIKey: OVRFOVZVAWIPDE-ZEQRLZLVSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9U419
Assay: Inhibition of recombinant Plasmodium falciparum NMT
Measurement: IC50 = 24300 nM (pChEMBL 4.610000133514404)
Descriptors: MW 511.75, ALogP 2.24, HBA 6, HBD 6, PSA 159.57, QED 0.13
Compound (SMILES): COc1cc(-c2ccn3nc(Nc4cccc(CNC(=O)CCc5ccccc5)n4)cc3n2)cnc1OC
InChIKey: MZQJJUWAAPMRER-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K delta (unknown origin) incubated for 1 hr in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 < 0.96 nM (pChEMBL 9.017999649047852)
Descriptors: MW 509.57, ALogP 4.2, HBA 9, HBD 2, PSA 115.56, QED 0.29
Compound (SMILES): CCC(Oc1cccc(F)c1F)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: SEMWFTYLEKHOQR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by Microbeta plate reader based analysis
Measurement: Ki = 2652 nM (pChEMBL 5.579999923706055)
Descriptors: MW 364.4, ALogP 2.01, HBA 7, HBD 1, PSA 80.4, QED 0.87
Compound (SMILES): CCCCC(Oc1cc(Cl)cc(Cl)c1)c1nc(Nc2ccncc2)nc(N2CCN(C)CC2)n1
InChIKey: APQZNYUJNUPOMI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by Microbeta plate reader based analysis
Measurement: Ki = 5141 nM (pChEMBL 5.289999961853027)
Descriptors: MW 502.45, ALogP 5.38, HBA 8, HBD 1, PSA 79.3, QED 0.42
Compound (SMILES): COc1ccc2cc(-c3cc(C(=O)NCc4c(C)cc(C)[nH]c4=O)c4ccc(=O)[nH]c4c3)ccc2c1
InChIKey: IWNODMMCUGDXIK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641F mutant (unknown origin)
Measurement: IC50 = 7.48 nM (pChEMBL 8.130000114440918)
Descriptors: MW 479.54, ALogP 4.59, HBA 4, HBD 3, PSA 104.05, QED 0.34