lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=C(C)c1cc(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)ccn1
InChIKey: DOTSXRPORHEWTJ-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 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 436.87, ALogP 6.39, HBA 6, HBD 1, PSA 69.16, QED 0.38
Compound (SMILES): c1cnc2c(NCC3CNCCS3)nc(-c3ccc(N4CCOCC4)cc3)cc2n1
InChIKey: GIJURJWFWCGLHN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk (unknown origin) at 3 uM incubated for 1 hr in presence of ATP by FRET assay relative to control
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 422.56, ALogP 2.65, HBA 8, HBD 2, PSA 75.2, QED 0.65
Compound (SMILES): CCCOc1ccc(-c2cc(=O)c3c(O)cc(Cl)cc3o2)cc1
InChIKey: SQSFLOCQUBGZQO-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 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 330.77, ALogP 4.61, HBA 4, HBD 1, PSA 59.67, QED 0.76
Compound (SMILES): CCC(Oc1cc(C(F)(F)F)ccc1C(F)(F)F)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: YDDRYYASSGIIFK-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 = 8501 nM (pChEMBL 5.070000171661377)
Descriptors: MW 464.41, ALogP 3.77, HBA 7, HBD 1, PSA 80.4, QED 0.68
Compound (SMILES): Nc1nc2cc(-c3ccc4ncc(N5C[C@@H]6OCCO[C@@H]6C5)nc4c3)ccc2o1
InChIKey: SPYYQFSRIJDCSR-KDURUIRLSA-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 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 389.42, ALogP 2.62, HBA 8, HBD 1, PSA 99.53, QED 0.56
Compound (SMILES): COc1cc(Cl)c2c(=O)cc(-c3ccc(OCC(C)C)cc3)oc2c1
InChIKey: JXNGLLPHCUQTTE-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 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 358.82, ALogP 5.16, HBA 4, HBD 0, PSA 48.67, QED 0.63
Compound (SMILES): Cc1ccc(-c2ccnc3c(-c4noc(C)n4)c(C)nn23)cc1
InChIKey: PODLLTJGWGYBDR-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 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 305.34, ALogP 3.37, HBA 6, HBD 0, PSA 69.11, QED 0.57
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3cccc4ccccc34)cc3[nH]c(=O)ccc23)c(=O)[nH]1
InChIKey: URXYNEQSEHKSSY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641F mutant (unknown origin)
Measurement: IC50 = 12.21 nM (pChEMBL 7.909999847412109)
Descriptors: MW 449.51, ALogP 4.58, HBA 3, HBD 3, PSA 94.82, QED 0.37
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)NCc1ccc(C(=O)Nc2ccccc2N)cc1
InChIKey: FAPLEVQVYVMRCW-STXQHDJLSA-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 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 531.66, ALogP 2.6, HBA 6, HBD 6, PSA 159.57, QED 0.2
Compound (SMILES): COc1cc(OC)cc(-c2nc(-c3ccc(-c4nc(-c5nnc(-c6ccncc6)o5)c[nH]4)cc3)no2)c1
InChIKey: YGRPLKPCOYBEHM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M mutant (unknown origin) incubated for 40 mins by Kinase Glo Max reagent based luminescence analysis
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 493.48, ALogP 4.92, HBA 10, HBD 1, PSA 137.87, QED 0.33
Compound (SMILES): Cc1ccc(C2=CC(C)(C)Oc3c(Br)cc(S(=O)(=O)Nc4cc(F)c(C(=O)O)c(F)c4)cc32)cc1
InChIKey: RNTFQERHKJQTTL-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 564.4, ALogP 6.14, HBA 4, HBD 2, PSA 92.7, QED 0.39
Compound (SMILES): C=Cc1ccnc(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)c1
InChIKey: JNQVLMKZVXBKIK-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 = 7.762 nM (pChEMBL 8.109999656677246)
Descriptors: MW 422.85, ALogP 6, HBA 6, HBD 1, PSA 69.16, QED 0.41
Compound (SMILES): C=CCN1C[C@H](OC(=O)Nc2ccccn2)C[C@H]1CNC(=O)c1cc(CCCF)cc(OC)c1OC
InChIKey: RLRPUCNVCZCTRG-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 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 500.57, ALogP 3.61, HBA 7, HBD 2, PSA 102.02, QED 0.43
Compound (SMILES): OC1CCN(c2ccc(-c3cc4nccnc4c(NC[C@@H]4CNCCO4)n3)cc2)CC1
InChIKey: QLRLDQUEHSMQQG-IBGZPJMESA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk (unknown origin) at 3 uM incubated for 1 hr in presence of ATP by FRET assay relative to control
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 420.52, ALogP 2.05, HBA 8, HBD 3, PSA 95.43, QED 0.58
Compound (SMILES): CN1[C@@H]2C[C@@H]3C[C@H]1C(O3)C2OC(=O)N(c1ccccc1)c1ccccc1
InChIKey: HIPHRNLAXGCCFD-HQPWOFCDSA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 350.42, ALogP 3.57, HBA 4, HBD 0, PSA 42.01, QED 0.85
Compound (SMILES): C=CC(=O)Nc1cc(Cl)ccc1-c1cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c(C)c(N(C)C2CCOCC2)c1
InChIKey: VGSHLMUEPGZSPT-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 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 563.1, ALogP 5.29, HBA 5, HBD 3, PSA 103.53, QED 0.32
Compound (SMILES): C=CCN1C[C@H](OCCCN)C[C@H]1CNC(=O)c1cc(CCCF)cc(OC)c1OC
InChIKey: TZDYPFYPZGPSPS-RBUKOAKNSA-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 = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 437.56, ALogP 2.33, HBA 6, HBD 2, PSA 86.05, QED 0.34
Compound (SMILES): C#CCOc1ccc(-c2cc(=O)c3c(Cl)cc(OC)cc3o2)cc1
InChIKey: IJXIIQZPBQBCOM-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 = 17740 nM (pChEMBL 4.75)
Descriptors: MW 340.76, ALogP 4.13, HBA 4, HBD 0, PSA 48.67, QED 0.67
Compound (SMILES): OCCN1CCC(C2CCN(c3nc(NCc4ccc(Cl)c(F)c4)c4ncn(C5CCCC5)c4n3)CC2)CC1
InChIKey: CYUDBMRFRZUOTH-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of CLK2 (unknown origin)
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 556.13, ALogP 5.27, HBA 8, HBD 2, PSA 82.34, QED 0.39
Compound (SMILES): O=S(=O)(Nc1cc(-c2cnc3[nH]cc(-c4cnn(CCN5CCOCC5)c4)c3c2)cnc1Cl)c1ccccc1
InChIKey: DHYKCYPTCMJMTA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 564.07, ALogP 4.27, HBA 8, HBD 2, PSA 118.03, QED 0.27
Compound (SMILES): Cc1nn2c(-c3ccc(Cl)cc3)ccnc2c1C(N)=O
InChIKey: NEBJGJOGYMUDIV-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 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 286.72, ALogP 2.46, HBA 4, HBD 1, PSA 73.28, QED 0.79
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCCNC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(OC4COC4)nc(N4CCOCC4)n3)cc2)cc1
InChIKey: IOGULZVZXCDUKD-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 = 178 nM (pChEMBL 6.75)
Descriptors: MW 709.81, ALogP 4.7, HBA 11, HBD 5, PSA 194.95, QED 0.08
Compound (SMILES): COc1ccc(CNc2nc(N(CCO)CCO)nc3c2[nH]c(=O)n3C(C)C)cc1
InChIKey: PNROCVKVRSRTPH-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of full-length recombinant human PDE2A using [3H]-cGMP as substrate incubated for 10 mins by SPA assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 416.48, ALogP 1.11, HBA 9, HBD 4, PSA 128.53, QED 0.39
Compound (SMILES): Cc1nn2c(-c3ccccc3)ccnc2c1/C(N)=N/O
InChIKey: BUWKEFCPLBPYPS-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 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 267.29, ALogP 1.8, HBA 5, HBD 2, PSA 88.8, QED 0.32
Compound (SMILES): COc1cc(-c2ccn3nc(Nc4cccc(CNC(=O)c5ccc(OC(C)C)cc5)n4)cc3n2)cnc1OC
InChIKey: UHAHZARPMJULFU-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 = 1.49 nM (pChEMBL 8.829999923706055)
Descriptors: MW 539.6, ALogP 4.66, HBA 10, HBD 2, PSA 124.79, QED 0.26
Compound (SMILES): CC(C)Oc1ccc(-c2cc(=O)c3c(O)cc(F)cc3o2)cc1
InChIKey: ZGPZLJHCLLSCMU-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 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 314.31, ALogP 4.09, HBA 4, HBD 1, PSA 59.67, QED 0.79
Compound (SMILES): CC1(C)CC=C(c2ccc(N3CCOCC3)cc2)c2cc(NC(=O)Nc3ccc(C(=O)O)cc3)ccc21
InChIKey: KSGXWZGQGXAWJM-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 497.6, ALogP 5.98, HBA 4, HBD 3, PSA 90.9, QED 0.4
Compound (SMILES): COc1cc(Cl)c2c(=O)cc(-c3ccc(OC(C)C)cc3)oc2c1
InChIKey: YAXCEIKFCADAFH-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 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 344.79, ALogP 4.91, HBA 4, HBD 0, PSA 48.67, QED 0.67
Compound (SMILES): Nc1ccccc1NC(=O)CCCNC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1
InChIKey: BJOTWYIONLTUSR-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 680.77, ALogP 3.59, HBA 11, HBD 5, PSA 188.96, QED 0.12
Compound (SMILES): CSCCN1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)O)cc3)o2)S/C1=N\c1ccccc1F
InChIKey: FVPKQNJBZVXDJT-ZHUSSGSBSA-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 482.56, ALogP 5.75, HBA 6, HBD 1, PSA 83.11, QED 0.43
Compound (SMILES): COc1cc(-c2ccn3nc(Nc4cccc(CNC(=O)c5ccccc5)n4)cc3n2)cnc1OC
InChIKey: PMIQEXSRKJZAEE-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 481.52, ALogP 3.88, HBA 9, HBD 2, PSA 115.56, QED 0.34
Compound (SMILES): C=Cc1cc(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)ccn1
InChIKey: BFMJJIKPPAMPMX-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 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 422.85, ALogP 6, HBA 6, HBD 1, PSA 69.16, QED 0.41
Compound (SMILES): CN(C)CCNc1ncc(Cl)c(N2CC(C(=O)NCc3ccc(F)cc3F)C2)n1
InChIKey: ALMPYYUVDQUXFO-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60551
Assay: Inhibition of human NMT2
Measurement: IC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 424.88, ALogP 2.13, HBA 6, HBD 2, PSA 73.39, QED 0.68
Compound (SMILES): COc1cc(-c2ccn3nc(Nc4cccc(CNC(=O)C5CCCCC5)n4)cc3n2)cnc1OC
InChIKey: VLPZJYALZYAJMO-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 487.56, ALogP 4.14, HBA 9, HBD 2, PSA 115.56, QED 0.38
Compound (SMILES): C=CCN1C[C@H](OC(=O)Nc2ccc(-c3ccsc3)cc2)C[C@@H]1CNC(=O)c1cc(CCCF)cc(OC)c1OC
InChIKey: XCLOPBYSKIWJNJ-CLJLJLNGSA-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 = 6785 nM (pChEMBL 5.170000076293945)
Descriptors: MW 581.71, ALogP 5.94, HBA 7, HBD 2, PSA 89.13, QED 0.24
Compound (SMILES): COc1ccc([C@H]2CN(C(=O)C[C@H](N)Cc3ccc(Cl)cc3)C[C@@H]2CO)cc1
InChIKey: YATMYESPQRFXQF-YFVAEKQCSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60551
Assay: Inhibition of human NMT2
Measurement: IC50 = 63600 nM (pChEMBL 4.199999809265137)
Descriptors: MW 402.92, ALogP 2.84, HBA 4, HBD 2, PSA 75.79, QED 0.75
Compound (SMILES): COc1cc(-c2ccn3nc(Nc4cccc(Cn5cnc(C)c5)n4)cc3n2)cnc1OC
InChIKey: RWYIHTNRCHCINH-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 442.48, ALogP 3.5, HBA 10, HBD 1, PSA 104.28, QED 0.41
Compound (SMILES): O=c1[nH]c(COCCC2CCN(Cc3ccccc3)CC2)nc2c1cnn2C1CCCC1
InChIKey: HMNNGFZGSKJZAA-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of PDE9A (unknown origin)
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 435.57, ALogP 4.05, HBA 6, HBD 1, PSA 76.04, QED 0.54
Compound (SMILES): Clc1cc(-c2cc3nccnc3c(NC[C@@H]3CNCCO3)n2)ccc1N1CCOCC1
InChIKey: XEJOYWXISYDXMO-INIZCTEOSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk (unknown origin) at 3 uM incubated for 1 hr in presence of ATP by FRET assay relative to control
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 440.94, ALogP 2.58, HBA 8, HBD 2, PSA 84.43, QED 0.63
Compound (SMILES): O=C(CCl)Nc1ccc(NC(=O)c2cccs2)cc1
InChIKey: BSBGCQDGMLJAGT-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 = 9549.93 nM (pChEMBL 5.019999980926514)
Descriptors: MW 294.76, ALogP 3.18, HBA 3, HBD 2, PSA 58.2, QED 0.85
Compound (SMILES): COc1cc(F)cc2oc(-c3ccc(OCC(C)C)cc3)cc(=O)c12
InChIKey: YJLAVQVNYZFWQU-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 = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 342.37, ALogP 4.64, HBA 4, HBD 0, PSA 48.67, QED 0.68
Compound (SMILES): COc1cc(-c2ccn3nc(Nc4cccc(CNC(=O)c5ccccn5)n4)cc3n2)cnc1OC
InChIKey: QTNVQQAVPFTMLC-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 482.5, ALogP 3.27, HBA 10, HBD 2, PSA 128.45, QED 0.34
Compound (SMILES): CC1(C)C(/C=C/C2=C(Oc3ccc(C[C@H](NC(=O)c4ccc(CCCCc5cc6c(=O)[nH]c(N)nc6[nH]5)s4)C(=O)O)cc3)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccccc4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)[O-])c2ccccc21
InChIKey: NMUXGYFBHBUDHU-GGCSAXROSA-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 1186.49
Compound (SMILES): C=CCN1C[C@H](OC(=O)NCCc2ccccc2)C[C@H]1CNC(=O)c1cc(CCCF)cc(OC)c1OC
InChIKey: LPSPMYVAOZUORR-BJKOFHAPSA-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 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 527.64, ALogP 3.93, HBA 6, HBD 2, PSA 89.13, QED 0.36
Compound (SMILES): CCCCNC(=O)N1CCC(=O)N2[C@@H]([C@@H](C)CC)C(=O)N(Cc3cccc4ccccc34)C[C@H]12
InChIKey: YOIBADIHPPUWAC-CYSDGLOUSA-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 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 464.61, ALogP 3.97, HBA 3, HBD 1, PSA 72.96, QED 0.63
Compound (SMILES): C=CCN1C[C@H](OCCO)C[C@H]1CNC(=O)c1cc(CCCF)cc(OC)c1OC
InChIKey: JMPUAGQQRFXFOX-ZWKOTPCHSA-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 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 424.51, ALogP 1.97, HBA 6, HBD 2, PSA 80.26, QED 0.47
Compound (SMILES): Cc1ccc(C2=CC(C)(C)Oc3c(Br)cc(S(=O)(=O)Nc4ccc(C(=O)O)cc4)cc32)cc1
InChIKey: OKAHMMJBDHAWJQ-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 528.42, ALogP 5.86, HBA 4, HBD 2, PSA 92.7, QED 0.43
Compound (SMILES): O=C(NO)c1ccc2[nH]c(CNc3ccccc3)nc2c1
InChIKey: UEGMGFWAJADKSJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using RHKK(Ac)AMC as substrate
Measurement: IC50 = 794.6 nM (pChEMBL 6.099999904632568)
Descriptors: MW 282.3, ALogP 2.29, HBA 4, HBD 4, PSA 90.04, QED 0.44
Compound (SMILES): Nc1c(NC(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)cc2)ccc(F)c1F
InChIKey: JDTZHUZPXHQHDW-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 631.64, ALogP 3.97, HBA 10, HBD 4, PSA 159.86, QED 0.22
Compound (SMILES): C=CCOc1ccc(-c2cc(=O)c3c(O)cc(Cl)cc3o2)cc1
InChIKey: KHFPPYNQEIFAFC-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 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 328.75, ALogP 4.38, HBA 4, HBD 1, PSA 59.67, QED 0.72
Compound (SMILES): C=CCN1CC[C@H](OCc2ccccc2)[C@H]1CNC(=O)c1cc(CCCF)cc(OC)c1OC
InChIKey: PJTUVEVWHJIBQJ-RPWUZVMVSA-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 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 470.59, ALogP 4.18, HBA 5, HBD 1, PSA 60.03, QED 0.45
Compound (SMILES): CC(C)Oc1cc2nn(C34COC(C)(C3)C4)cc2cc1C(=O)Nc1cccn(C)c1=O
InChIKey: FLLDBLHGRXDXBL-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 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 422.49, ALogP 3.05, HBA 7, HBD 1, PSA 87.38, QED 0.68
Compound (SMILES): CCCOc1ccc(-c2cc(=O)c3c(OC)cc(F)cc3o2)cc1
InChIKey: WFEMIXVVIAUKHX-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 328.34, ALogP 4.4, HBA 4, HBD 0, PSA 48.67, QED 0.7
Compound (SMILES): COc1cc(-c2ccn3nc(Nc4ccccn4)cc3n2)cnc1OC
InChIKey: BLFHBZZOKOBYDV-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 = 3.28 nM (pChEMBL 8.479999542236328)
Descriptors: MW 348.37, ALogP 2.95, HBA 8, HBD 1, PSA 86.46, QED 0.59
Compound (SMILES): C=CCN1C[C@H](OC(=O)Nc2cc(C)ccc2OC)C[C@H]1CNC(=O)c1cc(CCCF)cc(OC)c1OC
InChIKey: IJMODPWKQJNRMT-FCHUYYIVSA-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 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 543.64, ALogP 4.53, HBA 7, HBD 2, PSA 98.36, QED 0.36
Compound (SMILES): CCCNNC(=O)CCCCCCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1.Cl
InChIKey: GONUDELWGXHOFD-OEQHGMQKSA-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 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 491.68, ALogP 1.55, HBA 6, HBD 6, PSA 145.58, QED 0.14
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(C(=O)O)cc3)cc3[nH]c(=O)ccc23)c(=O)[nH]1
InChIKey: CBFWBIGEWCZBFG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641F mutant (unknown origin)
Measurement: IC50 = 6.45 nM (pChEMBL 8.1899995803833)
Descriptors: MW 443.46, ALogP 3.13, HBA 4, HBD 4, PSA 132.12, QED 0.38
Compound (SMILES): C=CCN1C[C@H](OCc2ccccc2)C[C@H]1CNC(=O)c1cc(CCCF)cc(OC)c1OC
InChIKey: UDVAQYIDEGUIPQ-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 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 470.59, ALogP 4.18, HBA 5, HBD 1, PSA 60.03, QED 0.45
Compound (SMILES): Cc1nn(C)c(C)c1Cc1nnc(-c2sc3ccccc3c2NC2CCNCC2)o1
InChIKey: ZUKNBZPXSLZPIG-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Plasmodium vivax (strain Salvador I)
UniProt: A5K1A2
Assay: Binding affinity to Plasmodium vivax NMT assessed as inhibition constant using YnMyr-CoA as substrate
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 422.56, ALogP 4.06, HBA 8, HBD 2, PSA 80.8, QED 0.5
Compound (SMILES): CCC(Oc1cc(Cl)ccc1Cl)c1nc(Nc2ccccc2)nc(N2CCN(C)CC2)n1
InChIKey: IGMNWVAHYACLEO-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 = 5397 nM (pChEMBL 5.269999980926514)
Descriptors: MW 473.41, ALogP 5.2, HBA 7, HBD 1, PSA 66.41, QED 0.51
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)Cc2ccccc2)cc1.Cl
InChIKey: GUZVWUNPFOZNRE-FWOASIKKSA-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 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 594.76, ALogP 1.4, HBA 7, HBD 6, PSA 165.89, QED 0.13
Compound (SMILES): Cc1nn2c(-c3ccc(Br)cc3)ccnc2c1C(N)=O
InChIKey: OGJHYZPOJBSQJC-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 = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 331.17, ALogP 2.57, HBA 4, HBD 1, PSA 73.28, QED 0.78
Compound (SMILES): C=CCN1C[C@H](OC(=O)Nc2ccccc2C)C[C@H]1CNC(=O)c1cc(CCCF)cc(OC)c1OC
InChIKey: ZTEUONPYEGTUMM-FCHUYYIVSA-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 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 513.61, ALogP 4.52, HBA 6, HBD 2, PSA 89.13, QED 0.41
Compound (SMILES): CCC(Oc1cccc(Cl)c1Cl)c1nc(Nc2ccccc2)nc(N2CCN(C)CC2)n1
InChIKey: ONPULWXCGHHFCO-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 = 4584 nM (pChEMBL 5.340000152587891)
Descriptors: MW 473.41, ALogP 5.2, HBA 7, HBD 1, PSA 66.41, QED 0.51
Compound (SMILES): N#Cc1ccc(Cn2c(-c3nonc3N)nc3cccc(F)c32)nn1
InChIKey: YVTLETRYRVKLCU-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 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 336.29, ALogP 1.52, HBA 9, HBD 1, PSA 132.33, QED 0.6
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3ccc4ncccc4c3)cc3[nH]c(=O)ccc23)c(=O)[nH]1
InChIKey: LVKOPVQOKWZMQB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641F mutant (unknown origin)
Measurement: IC50 = 11.65 nM (pChEMBL 7.929999828338623)
Descriptors: MW 450.5, ALogP 3.98, HBA 4, HBD 3, PSA 107.71, QED 0.38
Compound (SMILES): C/C=C/c1cc(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)ccn1
InChIKey: VCVDEHMGBUAFRX-HWKANZROSA-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 = 6.761 nM (pChEMBL 8.170000076293945)
Descriptors: MW 436.87, ALogP 6.39, HBA 6, HBD 1, PSA 69.16, QED 0.38
Compound (SMILES): CCC(Oc1cc(Cl)ccc1F)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: WYUFNZWNEWDSLQ-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 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 380.86, ALogP 2.53, HBA 7, HBD 1, PSA 80.4, QED 0.85
Compound (SMILES): COc1cc(-c2ccn3nc(Nc4cccc(CNC(=O)c5cccc(F)c5)n4)cc3n2)cnc1OC
InChIKey: PRXYMLOSAFSKGK-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 499.51, ALogP 4.02, HBA 9, HBD 2, PSA 115.56, QED 0.33
Compound (SMILES): COC(=O)CN1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)O)cc3)o2)S/C1=N\c1ccccc1
InChIKey: DJGIMFTYZSLQLR-QUSCMMCHSA-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 462.48, ALogP 4.42, HBA 7, HBD 1, PSA 109.41, QED 0.43
Compound (SMILES): CC(C)Oc1cc2nn(C34COC(C)(C3)C4)cc2cc1C(=O)Nc1cccn([C@H]2C[C@H]2F)c1=O
InChIKey: ZGYYNBOVNKZSEB-MULNXWOJSA-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 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 466.51, ALogP 3.8, HBA 7, HBD 1, PSA 87.38, QED 0.6
Compound (SMILES): Cc1nc(-c2c(C)nn3c(-c4ccccc4)ccnc23)no1
InChIKey: FYTKRHWUZSNWFH-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 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 291.31, ALogP 3.06, HBA 6, HBD 0, PSA 69.11, QED 0.57
Compound (SMILES): C=CC(=O)Nc1cc(CN2CCOCC2)ccc1-c1cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c(C)c(N(CC)C(=O)C2CC2)c1
InChIKey: YWRMRNAKAKNECC-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 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 625.77, ALogP 4.62, HBA 6, HBD 3, PSA 123.84, QED 0.27
Compound (SMILES): CN1CCCC(OC(=O)N(c2ccccc2)c2ccccc2)C1
InChIKey: ZDYWHUBLLDNCHL-UHFFFAOYSA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 310.4, ALogP 4.06, HBA 3, HBD 0, PSA 32.78, QED 0.86
Compound (SMILES): CC(C)Cc1ccc(-c2cc(=O)c3c(O)cc(F)cc3o2)cc1
InChIKey: PYFZHHMTPVIFFK-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 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 312.34, ALogP 4.5, HBA 3, HBD 1, PSA 50.44, QED 0.77
Compound (SMILES): Cc1ccc(-c2nn(-c3ccc(S(N)(=O)=O)cc3)cc2C(=O)NO)cc1
InChIKey: DRHORVWATOGGRC-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 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 372.41, ALogP 1.61, HBA 6, HBD 3, PSA 127.31, QED 0.47
Compound (SMILES): Cc1ccc(C2=CC(C)(C)Oc3ccc(NS(=O)(=O)c4ccc(C(=O)O)cc4)cc32)cc1
InChIKey: HJGHWKJMGWNFPU-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 449.53, ALogP 5.1, HBA 4, HBD 2, PSA 92.7, QED 0.57
Compound (SMILES): CC(=O)N1CCC(c2ccc(-c3cc4nccnc4c(NC[C@@H]4CNCCO4)n3)cc2F)CC1
InChIKey: CPQXTCRENIMNFB-IBGZPJMESA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk (unknown origin) at 3 uM incubated for 1 hr in presence of ATP by FRET assay relative to control
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 464.55, ALogP 2.96, HBA 7, HBD 2, PSA 92.27, QED 0.6
Compound (SMILES): C=CCN1C[C@H](OCCCNC(=O)c2ccc(-c3ccsc3)cc2)C[C@H]1CNC(=O)c1cc(CCCF)cc(OC)c1OC
InChIKey: OYQMOAPXBDHMCQ-URLMMPGGSA-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 = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 623.79, ALogP 5.53, HBA 7, HBD 2, PSA 89.13, QED 0.15
Compound (SMILES): Cn1cc2c(n1)C(=O)NCCn1cc(cn1)-c1ccc(=O)n(n1)Cc1cccc(c1)C(=O)N2
InChIKey: WGAIHKWWBXYAKM-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Enzymatic Assay: IRAK1 is a human purified recombinant enzyme (His-TEV-IRAK1 (194-712)) In this assay, IRAK1 hydrolyses ATP and autophosphorylates. Measurement of IRAK-1 inhibition is performed in 384-well format based on luminescence assay (ADP-Glo Kinase Assay from Promega). Purified human recombinant IRAK1 (0.3 ug/ml) and serial diluted compounds in DMSO (range of concentration from 10 uM to 0.5 nM) or controls (1% DMSO) are incubated for 15 minutes at RT in assay buffer containing 50 mM Hepes pH 7.0, Fatty acid-free BSA 0.1%, Dithiothreitol (DTT) 2 mM, MgCl2 10 mM, EGTA 0.5 mM, Triton X-100 0.01%. The kinase reaction is then initiated by the addition of ATP at a concentration of 1 uM. After 2 hours of incubation at RT, the reaction is stopped and the unconsumed ATP depleted by the addition of ADP-Glo Reagent according to supplier instructions. After 40 minutes of incubation at RT, the Kinase Detection Reagent is then added to the assay plate according to supplier instructions. After 20 minutes of incubation at RT, the luminescence signal is measured with a luminometer (PerkinElmer Envision or equivalent reader).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 444.46, ALogP 0.88, HBA 9, HBD 2, PSA 128.73, QED 0.41
Compound (SMILES): C=CCN1C[C@H](OC(=O)Nc2ccsc2)C[C@H]1CNC(=O)c1cc(CCCF)cc(OC)c1OC
InChIKey: IPSCKONIPWPNAA-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 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 505.61, ALogP 4.27, HBA 7, HBD 2, PSA 89.13, QED 0.42
Compound (SMILES): Cc1ccc(-c2nn(-c3ccc(S(N)(=O)=O)cc3)cc2C(=O)NNC(N)=O)cc1
InChIKey: NNDUKLGCUXMQHP-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 = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 414.45, ALogP 0.81, HBA 6, HBD 4, PSA 162.2, QED 0.46
Compound (SMILES): CSCCN1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)O)cc3)o2)S/C1=N\c1ccccc1
InChIKey: IDPMHGUIEQRHNK-PSYZWBJOSA-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 464.57, ALogP 5.61, HBA 6, HBD 1, PSA 83.11, QED 0.46
Compound (SMILES): NC[C@@H]1CCN(c2nc(-c3ccc(N4CCOCC4)cc3)cc3nccnc23)C1
InChIKey: DNXJVCZBTFVYFU-INIZCTEOSA-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 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 390.49, ALogP 2.31, HBA 7, HBD 1, PSA 80.4, QED 0.73
Compound (SMILES): CS(=O)(=O)N1CCN(c2ccc(-c3cc4nccnc4c(NC[C@@H]4CNCCO4)n3)cc2F)CC1
InChIKey: URWLZYRKQMJGBE-KRWDZBQOSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk (unknown origin) at 3 uM incubated for 1 hr in presence of ATP by FRET assay relative to control
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 501.59, ALogP 1.31, HBA 9, HBD 2, PSA 112.58, QED 0.52
Compound (SMILES): CCC(Oc1cc(Cl)cc(Cl)c1)c1nc(Nc2ccncc2)nc(N2CCN(C)CC2)n1
InChIKey: CYTWSFCTEHSEGC-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 = 4922 nM (pChEMBL 5.309999942779541)
Descriptors: MW 474.4, ALogP 4.6, HBA 8, HBD 1, PSA 79.3, QED 0.53
Compound (SMILES): COc1cc(-c2ccn3nc(Nc4cccc(CNC(=O)c5ccc(OC(F)(F)F)cc5)n4)cc3n2)cnc1OC
InChIKey: BUOSMKAGFRTJKQ-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 = 3.74 nM (pChEMBL 8.430000305175781)
Descriptors: MW 565.51, ALogP 4.78, HBA 10, HBD 2, PSA 124.79, QED 0.26
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(C(=O)NO)c(-c3ccc(Br)cc3)n2)cc1
InChIKey: YHEAQWZITWOPOY-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 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 437.28, ALogP 2.07, HBA 6, HBD 3, PSA 127.31, QED 0.43
Compound (SMILES): C=CC(=O)Nc1cc(OC)ccc1-c1cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c(C)c(N(CC)C(=O)C2CC2)c1
InChIKey: RAFQWEQWRHOZPT-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 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 556.66, ALogP 4.79, HBA 5, HBD 3, PSA 120.6, QED 0.31
Compound (SMILES): O=S1(=O)CCN(c2ccc(-c3cc4nccnc4c(NC[C@@H]4CNCCO4)n3)cc2)CC1
InChIKey: IAYPLGWFERQVRI-SFHVURJKSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk (unknown origin) at 3 uM incubated for 1 hr in presence of ATP by FRET assay relative to control
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 454.56, ALogP 1.33, HBA 9, HBD 2, PSA 109.34, QED 0.59
Compound (SMILES): C=C(F)C(=O)Nc1cc(F)ccc1-c1cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c(C)c(N(C)C2CCOCC2)c1
InChIKey: QDGMVTNCZPUDPP-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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 564.63, ALogP 5.07, HBA 5, HBD 3, PSA 103.53, QED 0.33
Compound (SMILES): C=CC(=O)Nc1ccc2[nH]c(=O)n(C3CCN(Cc4ccc(-c5nc(Cc6ccc(O)cc6)c(=O)[nH]c5-c5ccccc5)cc4)CC3)c2c1
InChIKey: SRAYQUUCUNTLFF-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of N-terminal His6-tagged TEV protease fused wild-type AKT2 (2 to 447 residues) (unknown origin) expressed in Sf9 cells by HTRF KinEASE assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 652.76, ALogP 6, HBA 7, HBD 4, PSA 136.11, QED 0.14
Compound (SMILES): Nc1ccc2[nH]c(=O)n(C3CCN(Cc4ccc(-c5[nH]c(=O)c(Cc6ccc(O)cc6)nc5-c5ccccc5)cc4)CC3)c2c1
InChIKey: ODFJPVMGPACUDU-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of N-terminal His6-tagged TEV protease fused wild-type AKT2 (2 to 447 residues) (unknown origin) expressed in Sf9 cells by HTRF KinEASE assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 598.71, ALogP 5.46, HBA 7, HBD 4, PSA 133.03, QED 0.18
Compound (SMILES): C=CC(=O)Nc1ccc2[nH]c(=O)n(C3CCN(Cc4ccc(-c5[nH]c(=O)c(Cc6ccc(O)cc6)nc5-c5ccccc5)cc4)CC3)c2c1
InChIKey: BJINZMVRKXXYRP-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of N-terminal His6-tagged TEV protease fused wild-type AKT2 (2 to 447 residues) (unknown origin) expressed in Sf9 cells by HTRF KinEASE assay
Measurement: IC50 = 5033 nM (pChEMBL 5.300000190734863)
Descriptors: MW 652.76, ALogP 6, HBA 7, HBD 4, PSA 136.11, QED 0.14
Compound (SMILES): Cc1nc(-c2ccccc2)c(-c2ccc(CN3CCC(n4c(=O)[nH]c5ccc(N)cc54)CC3)cc2)[nH]c1=O
InChIKey: ZBQSGVUVJAZACV-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of N-terminal His6-tagged TEV protease fused wild-type AKT2 (2 to 447 residues) (unknown origin) expressed in Sf9 cells by HTRF KinEASE assay
Measurement: IC50 = 11541 nM (pChEMBL 4.940000057220459)
Descriptors: MW 506.61, ALogP 4.47, HBA 6, HBD 3, PSA 112.8, QED 0.3
Compound (SMILES): Cc1nc(-c2ccc(CN3CCC(n4c(=O)[nH]c5ccc(N)cc54)CC3)cc2)c(-c2ccccc2)[nH]c1=O
InChIKey: ZAWIDCUNRSFLTI-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of N-terminal His6-tagged TEV protease fused wild-type AKT2 (2 to 447 residues) (unknown origin) expressed in Sf9 cells by HTRF KinEASE assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 506.61, ALogP 4.47, HBA 6, HBD 3, PSA 112.8, QED 0.3
Compound (SMILES): C=CC(=O)Nc1ccc2[nH]c(=O)n(C3CCN(Cc4ccc(-c5nc(CC(C)C)c(=O)[nH]c5-c5ccccc5)cc4)CC3)c2c1
InChIKey: HTZVOIADAWWXBT-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of N-terminal His6-tagged TEV protease fused wild-type AKT2 (2 to 447 residues) (unknown origin) expressed in Sf9 cells by HTRF KinEASE assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 602.74, ALogP 5.91, HBA 6, HBD 3, PSA 115.88, QED 0.18
Compound (SMILES): CC(C)Cc1nc(-c2ccc(CN3CCC(n4c(=O)[nH]c5ccc(N)cc54)CC3)cc2)c(-c2ccccc2)[nH]c1=O
InChIKey: OEOGNHHFVJPDRG-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of N-terminal His6-tagged TEV protease fused wild-type AKT2 (2 to 447 residues) (unknown origin) expressed in Sf9 cells by HTRF KinEASE assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 548.69, ALogP 5.36, HBA 6, HBD 3, PSA 112.8, QED 0.24
Compound (SMILES): C=CC(=O)Nc1ccc2[nH]c(=O)n(C3CCN(Cc4ccc(-c5[nH]c(=O)c(CC(C)C)nc5-c5ccccc5)cc4)CC3)c2c1
InChIKey: CNDUFZZEFPZYCZ-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of N-terminal His6-tagged TEV protease fused wild-type AKT2 (2 to 447 residues) (unknown origin) expressed in Sf9 cells by HTRF KinEASE assay
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 602.74, ALogP 5.91, HBA 6, HBD 3, PSA 115.88, QED 0.18
Compound (SMILES): CC(C)Cc1nc(-c2ccccc2)c(-c2ccc(CN3CCC(n4c(=O)[nH]c5ccc(N)cc54)CC3)cc2)[nH]c1=O
InChIKey: SYNKBAFMOVTYRH-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of N-terminal His6-tagged TEV protease fused wild-type AKT2 (2 to 447 residues) (unknown origin) expressed in Sf9 cells by HTRF KinEASE assay
Measurement: IC50 = 1237 nM (pChEMBL 5.909999847412109)
Descriptors: MW 548.69, ALogP 5.36, HBA 6, HBD 3, PSA 112.8, QED 0.24