lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(-c2cccc3c2CCC(N(C)C)C3)c1
InChIKey: NRIHUZUVWCJOGG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-5-carboxamidotryptamine from human 5-HT1A receptor expressed in HEK293T cell membranes incubated for 90 mins by scintillation counting method
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 281.4, ALogP 3.78, HBA 2, HBD 0, PSA 12.47, QED 0.85
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NO[C@@H](c2cc(F)cc(F)c2)[C@@H]3C)ccc1-n1cnc(C)c1
InChIKey: UXDBRWRDVOSHLO-WDIUNNIQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in HEK293 cells transfected with human APP with Swedish and London familial AD mutation assessed as reduction in Abeta42 levels incubated for 5 hrs by sandwich immuno-assay
Measurement: IC50 = 9289 nM (pChEMBL 5.03000020980835)
Descriptors: MW 464.52, ALogP 5.42, HBA 6, HBD 0, PSA 51.88, QED 0.52
Compound (SMILES): O=C(N[C@@H]1CCCc2c1cnn2-c1ccccc1F)c1noc2c1CCCC2
InChIKey: OUHJIMACIFSPJT-MRXNPFEDSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of recombinant human DHODH using dihydroorotic acid as substrate measured for 68 mins by DCIP based colorimetric assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 380.42, ALogP 3.69, HBA 5, HBD 1, PSA 72.95, QED 0.75
Compound (SMILES): CCOCc1cn(-c2cccc(S(=O)(=O)Nc3ccccc3NS(C)(=O)=O)c2)nn1
InChIKey: YXCHAWXSNLDVKG-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase DDX3X (SINGLE PROTEIN), Homo sapiens
UniProt: O00571
Assay: Inhibition of recombinant full length human His-tagged DDX3X expressed in Escherichia coli using dsRNA as substrate measured after 40 mins in presence of ATP by FRET assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 451.53, ALogP 1.98, HBA 8, HBD 2, PSA 132.28, QED 0.51
Compound (SMILES): CCN(c1cc(/C=C/c2ccc3c(c2)NC(=O)CO3)cc(C(=O)NCc2c3c(c(C)[nH]c2=O)CCCC3)c1C)C1CCOCC1
InChIKey: YXSLRHZQDDXIJW-MDZDMXLPSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 (unknown origin) by AlphaLISA assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 610.76, ALogP 5.31, HBA 6, HBD 3, PSA 112.76, QED 0.3
Compound (SMILES): CCOc1ccc(C(=O)N2[C@H](C)CN(C(=O)c3ccc(OC)cc3F)C[C@H]2C)c(F)c1
InChIKey: BAMXKJKQDZCLNC-HUUCEWRRSA-N
Target: Carbamoyl-phosphate synthase [ammonia], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P31327
Assay: Allosteric inhibition of His-tagged CPS1 (unknown origin) expressed in baculovirus infected Sf21 insect cells assessed as reduction in ADP level preincubated for 20 mins followed by ATP addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 432.47, ALogP 3.75, HBA 4, HBD 0, PSA 59.08, QED 0.72
Compound (SMILES): NC(=O)[C@@H]1CSc2cc(OCc3ccccc3F)ccc2CN1
InChIKey: UNFDCYKZXDKXHK-HNNXBMFYSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of Nav1.3 (unknown origin) expressed in HEK293 cells assessed as inhibition of sodium current incubated for 3 to 3.5 mins by electrophysiology assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 332.4, ALogP 2.45, HBA 4, HBD 2, PSA 64.35, QED 0.9
Compound (SMILES): Cc1csc2nc(-n3cc(C(=O)O)cn3)[nH]c(=O)c12
InChIKey: GJWVSMVLRHUFBB-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of HIF-PHD2 (unknown origin) using FAM-HIF2alpha peptide incubated for 20 to 40 mins by fluorescence polarization assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 276.28, ALogP 1.18, HBA 6, HBD 2, PSA 100.87, QED 0.73
Compound (SMILES): CNCCN1CCC(c2ccc3[nH]c(-c4ccccc4C)c(C)c3c2)CC1
InChIKey: OTZZRWQLNRNIOU-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 overexpressed in HEK-Blue cells assessed as inhibition of ODN2006-induced NFkappaB and AP-1 activation preincubated for 30 mins followed by ODN2006 stimulation measured after 22 hrs by quanti-blue SEAP assay
Measurement: IC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 361.53, ALogP 4.85, HBA 2, HBD 2, PSA 31.06, QED 0.68
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4nc(C)n([C@H](COC)c5ccc(F)cc5)c(=O)c4c3)cc12
InChIKey: IWHVQSGPUREPKO-WJOKGBTCSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Non-nucleoside inhibition of NS5B polymerase in HCV genotype 1a by Taqman probe based RT-PCR analysis
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 686.74, ALogP 6.05, HBA 8, HBD 1, PSA 123.74, QED 0.2
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)N3CCC[C@@H]3C(=O)N[C@@H](CCc3ccccc3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)cccc12
InChIKey: KSPUMTJNNKKZAY-UNCTUWKVSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Binding affinity to FKBP52 FK1 domain (1 to 148 residues) (unknown origin) by isothermal calorimetric analysis
Measurement: Kd > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 665.82, ALogP 2.01, HBA 7, HBD 6, PSA 198.02, QED 0.08
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2ccnc(SCC(=O)c3ccc(C(F)(F)F)cc3)n2)cc1
InChIKey: LXCBJSTXPIDLMS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 468.48, ALogP 3.86, HBA 7, HBD 2, PSA 115.04, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc(Oc2ccc(F)c(Cl)c2)c(CN2CCN(C3CC3)CC2)c1
InChIKey: OEPVDIJOMCVYAF-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Displacement of FITC-labelled probe from human SOS1 catalytic domain (564 to 1049 residues) incubated for 20 mins by fluorescence polarization competition assay
Measurement: Kd = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 439.94, ALogP 3.2, HBA 5, HBD 1, PSA 75.87, QED 0.75
Compound (SMILES): Cn1cc(-c2cc(C(C)(C)O)c3ccn(C(C)(c4ccccn4)c4ccccn4)c3c2)c2cc[nH]c(=O)c21
InChIKey: NWFSSABGWKHOTN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of APC-labeled biotinylated-avidin from Euphorium-chelated recombinant human BRD4 bromodomain 1 expressed in Escherichia coli preincubated for 15 mins followed by APC-labeled biotinylated-avidin addition and measured after 1 hr under dark condition by TR-FRET assay
Measurement: IC50 = 39.6 nM (pChEMBL 7.400000095367432)
Descriptors: MW 503.61, ALogP 5.32, HBA 6, HBD 2, PSA 88.73, QED 0.33
Compound (SMILES): O=[N+]([O-])c1cccc(-c2ncc3ccccc3n2)c1
InChIKey: GDPBFVVLLZTDIZ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human CYP1A2 using luciferin-ME as substrate preincubated for 10 mins followed by NADPH addition and measured after 10 to 30 mins by P450-Glo assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 251.25, ALogP 3.21, HBA 4, HBD 0, PSA 68.92, QED 0.52
Compound (SMILES): CCn1cc(C(=O)N/N=C(\C)c2ccc(F)cc2)c2cc(-c3nc(CN4CCC[C@H]4CO)cs3)ccc21
InChIKey: LWBFMNBOAHKJBR-DXFLJZLASA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX pre-incubated for 45 mins before fluorogenic substrate-3 addition and measured every minute for 30 mins by fluorescence based assay
Measurement: IC50 = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 519.65, ALogP 5.03, HBA 7, HBD 2, PSA 82.75, QED 0.25
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C(C)C)CC2)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: VEAQOZPEFGLUBX-IAPPQJPRSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 559.76, ALogP 6.23, HBA 6, HBD 2, PSA 100.21, QED 0.24
Compound (SMILES): C/C(=C\c1ccccc1)[C@@H]1C[C@H]1N[C@H]1CC[C@H](O)CC1
InChIKey: USWQJAGASRULPG-YPPMKIEUSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 in human MV4-11 cells assessed as induction of LY96 mRNA expression incubated for 16 hrs by chemiluminescent method
Measurement: EC50 = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 271.4, ALogP 3.37, HBA 2, HBD 2, PSA 32.26, QED 0.88
Compound (SMILES): O=C(C1CCN(c2ccc(Cl)c(C(F)(F)F)c2)C1)N1CC(F)(F)C1
InChIKey: DPRNDLLZDLOXQN-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81 to T451 residues) Cys330Ser mutant expressed in HEK293S GnTI cells using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 368.73, ALogP 3.66, HBA 2, HBD 0, PSA 23.55, QED 0.74
Compound (SMILES): CC(C)CNc1nccn2c(-c3ccc4c(N)nccc4c3)cnc12
InChIKey: XGZPATZFJJCDPZ-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated for 15 mins followed by substrate and 10 uM ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 332.41, ALogP 3.59, HBA 6, HBD 2, PSA 81.13, QED 0.6
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2ccon2)n2c(nc3ccccc32)N1
InChIKey: IWPFMMLDGZKUHZ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 721 nM (pChEMBL 6.139999866485596)
Descriptors: MW 338.37, ALogP 3.26, HBA 7, HBD 1, PSA 82.18, QED 0.74
Compound (SMILES): Cc1cccc(-c2nn(CC(=S)Nc3cccc(F)c3)cc2-c2ccnc(-c3ccccc3)c2)n1
InChIKey: JLCOUGRMKQCFHD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human p38alpha expressed in Escherichia coli
Measurement: IC50 = 761 nM (pChEMBL 6.119999885559082)
Descriptors: MW 479.58, ALogP 6.56, HBA 5, HBD 1, PSA 55.63, QED 0.28
Compound (SMILES): CNCCN1CCC(c2ccc3[nH]c(-c4cccc(C)c4)c(C)c3c2)CC1
InChIKey: GAPPUJPPSLHIKR-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 overexpressed in HEK-Blue cells assessed as inhibition of gardiquimod-induced NFkappaB and AP-1 activation preincubated for 30 mins followed by gardiquimod stimulation measured after 22 hrs by quanti-blue SEAP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.53, ALogP 4.85, HBA 2, HBD 2, PSA 31.06, QED 0.68
Compound (SMILES): CC(C)=CCCC1=CC[C@H](C(=O)N(C)C)[C@@H](c2ccccc2)C1
InChIKey: GJQRSVNXOADYKT-VQTJNVASSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of Mcl-1 (unknown origin)/Bid interaction preincubated for 5 mins followed by fluorescein-labeled peptide addition and measured after 10 mins by fluorescein-labeled peptide displacement based fluorescence polarization assay
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 311.47, ALogP 4.94, HBA 1, HBD 0, PSA 20.31, QED 0.71
Compound (SMILES): Cn1cc2c(n1)c(O)c(C(=O)NC13CC4CC(CC(O)(C4)C1)C3)c(=O)n2CCCCF
InChIKey: LATGMFONIXJPBN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55,940 from recombinant human CB2R expressed in HEK293 cell membranes
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 432.5, ALogP 2, HBA 7, HBD 3, PSA 109.38, QED 0.61
Compound (SMILES): CCN1CCc2nc(-c3cccc(OCC(=O)NC(C)(C)C)c3)nc(Nc3ccc(-c4cn[nH]c4)cc3)c2C1
InChIKey: ZMMKRMOPDLTMJP-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of GLUT3 in SLC2A1-deficient human DLD1 cells assessed as reduction in ATP level measured after 90 mins by Celltiter-glo luminescent assay
Measurement: IC50 = 482 nM (pChEMBL 6.320000171661377)
Descriptors: MW 525.66, ALogP 4.95, HBA 7, HBD 3, PSA 108.06, QED 0.3
Compound (SMILES): CC(C)(O)[C@H](F)CNC(=O)c1cnc(Nc2ccc3ncsc3c2)cc1NC1CC1
InChIKey: SHENXRCDBJGWNU-GOSISDBHSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human PBMC assessed as inhibition of LTA-induced IL-6 production preincubated for 30 mins followed by LTA-stimulation and measured after 5 hrs by ELISA
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 429.52, ALogP 3.85, HBA 7, HBD 4, PSA 99.17, QED 0.43
Compound (SMILES): C[C@@H]1CN(c2ccc(Nc3nc(-c4ccc5cn[nH]c5c4)cn4ccnc34)cc2)C[C@H](C)O1
InChIKey: BYAVZVVEXOQOAV-CALCHBBNSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human Ramos cells assessed as reduction in antihuman IgM F(ab)2-induced phosphorylation of BLNK at Y96 residue preincubated for 1 hr followed by antihuman IgM F(ab)2 stimulation for 5 mins by MSD high bind plate assay
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 439.52, ALogP 4.63, HBA 7, HBD 2, PSA 83.37, QED 0.42
Compound (SMILES): COc1cc(/C=C/C(=O)O)ccc1OCc1cn(-c2ccc(C(=O)O)cc2)nn1
InChIKey: IELRKQRTBUBFFO-YCRREMRBSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 using p-nitrophenyl acetate as substrate by UV-VIS spectrophotometric analysis
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 395.37, ALogP 2.65, HBA 7, HBD 2, PSA 123.77, QED 0.56
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCC(N(C)C)CC2)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: KIHNNQQNYQLDGM-PNPLUTJUSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 559.76, ALogP 6.23, HBA 6, HBD 2, PSA 100.21, QED 0.24
Compound (SMILES): CCCC(=O)Nc1ccc2c(c1)-c1c(OCC3CC3)c(OC)cc3c1C(C2)N(C)CC3
InChIKey: GASGRPBEZJRRMT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-Ketanserin from 5-HT2A receptor (unknown origin) incubated for 90 mins by microbeta counting method
Measurement: Ki = 665 nM (pChEMBL 6.179999828338623)
Descriptors: MW 420.55, ALogP 4.97, HBA 4, HBD 1, PSA 50.8, QED 0.69
Compound (SMILES): CCOc1cc(Cl)c(-c2ccc(-c3nc4ccc(S(=O)(=O)C5CCN(C)CC5)cc4s3)c(=O)[nH]2)cc1N1CCOCC1
InChIKey: ALXTVIRBXMQDGF-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-ghrelin from human GHS-R1a stably expressed in HEK cell membrane measured after 60 mins by gamma counter method
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 629.2, ALogP 5.08, HBA 9, HBD 1, PSA 104.83, QED 0.3
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CCOC2)cc2c1O[C@H](CF)[C@H]2c1ccccc1
InChIKey: VHGJXOIGDYSSOR-FWZRCDJUSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from His6-tagged BRD4 BD2 (1 to 477 residues)/BD1 Y97A mutant (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 398.43, ALogP 2.43, HBA 4, HBD 2, PSA 76.66, QED 0.81
Compound (SMILES): Cc1cc(/C=C/C=C/c2ccc(N(C)C)cc2)cc(C)[n+]1CCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: RJHXGAYSYCMKRT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 receptor stably expressed in CHO-K9 cells by radioligand competitive binding assay
Measurement: Ki = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 668.91, ALogP 8.2, HBA 4, HBD 1, PSA 59.77, QED 0.1
Compound (SMILES): COCC(C)N1CCc2nc(-c3cccc(OCC(=O)NC(C)(C)C)c3)nc(Nc3ccc(-c4cn[nH]c4)cc3)c2C1
InChIKey: NFRIJJZOOHUYKD-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of GLUT3 in SLC2A1-deficient human DLD1 cells assessed as reduction in ATP level measured after 90 mins by Celltiter-glo luminescent assay
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 569.71, ALogP 4.96, HBA 8, HBD 3, PSA 117.29, QED 0.25
Compound (SMILES): CCN(C(=O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1)c1ccc(C(=O)NO)cc1
InChIKey: TXCJJCXDRMEQEN-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of C-terminal FLAG-tagged full length human HDAC6 expressed in baculovirus expression system using FAM-RHKK(Ac)-NH2 substrate incubated for 5 hrs by EMSA method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 396.53, ALogP 5.07, HBA 3, HBD 2, PSA 69.64, QED 0.56
Compound (SMILES): CCn1cc(-n2c(C3CC3)c(Sc3cccc(C(=O)O)c3F)c3ccc(Cl)c(F)c32)cn1
InChIKey: BQMMCRXYIIKAOB-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) using lysoPLD as substrate
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 473.93, ALogP 6.51, HBA 5, HBD 1, PSA 60.05, QED 0.35
Compound (SMILES): Nc1nc(N2CCC(N(CCc3ccc(Cl)cc3)Cc3cccc(C(F)(F)F)c3)CC2)n[nH]1
InChIKey: NKKQQRHJMOHDII-UHFFFAOYSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13231
Assay: Inhibition of full length recombinant C-terminal His-taged human CHIT1 expressed in CHOK1 cells assessed as reduction in chitinolytic activity using 4-methylumbelliferyl-beta-D-N,N',N''-diacetylchitotrioside as substrate incubated for 60 mins under shaking condition by microplate fluorometry analysis
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 478.95, ALogP 4.77, HBA 5, HBD 2, PSA 74.07, QED 0.51
Compound (SMILES): Cc1c2c(ccc3c(NC4CN(c5cc(Cl)ncc5Cl)C4)ncnc32)nn1C
InChIKey: MSORRDDTJRIGRY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 414.3, ALogP 3.83, HBA 7, HBD 1, PSA 71.76, QED 0.51
Compound (SMILES): CC(=O)Nc1ccc(-c2cc(NC3CCCNC3)c3ccncc3c2)cc1
InChIKey: WLYQNZYLNRAMFN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZL6
Assay: Inhibition of PKD2 (unknown origin)
Measurement: IC50 = 762 nM (pChEMBL 6.119999885559082)
Descriptors: MW 360.46, ALogP 4.02, HBA 4, HBD 3, PSA 66.05, QED 0.66
Compound (SMILES): CC(CCc1c[nH]c2ccccc12)NC1CCN(C(=O)C(C)C)CC1
InChIKey: ZGHBDCSQTHRYFL-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H](+)-DTG from recombinant sigma 2 receptor (unknown origin) expressed in baculovirus infected Sf9 cell membranes after 1.5 hrs by scintillation counting analysis
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 341.5, ALogP 3.73, HBA 2, HBD 2, PSA 48.13, QED 0.84
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CCOCC2)cn(Cc2ccccc2)c1=O
InChIKey: DDIGQJWPTRKUMY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD1 domain (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 369.42, ALogP 1.16, HBA 5, HBD 2, PSA 89.43, QED 0.83
Compound (SMILES): c1cn2cc(-c3ccc4cn[nH]c4c3)nc(Nc3ccc(N4[C@H]5COC[C@@H]4COC5)cc3)c2n1
InChIKey: YJADHXZEBFTVGO-OYRHEFFESA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human Ramos cells assessed as reduction in antihuman IgM F(ab)2-induced phosphorylation of BLNK at Y96 residue preincubated for 1 hr followed by antihuman IgM F(ab)2 stimulation for 5 mins by MSD high bind plate assay
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 453.51, ALogP 3.62, HBA 8, HBD 2, PSA 92.6, QED 0.43
Compound (SMILES): Cc1c(N2CCNCC2)nc2ccc(Br)cc2c1C(=O)NC[C@H](CCC(=O)O)c1ccccc1Cl
InChIKey: ZZSNHHKTFMLWFY-KRWDZBQOSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Bayer inhouse assay (human)
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 559.89, ALogP 4.75, HBA 5, HBD 3, PSA 94.56, QED 0.37
Compound (SMILES): CCNS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)ncc1NC(=O)c1cc(OC)cc(OC)c1
InChIKey: UQNRMYUOJMQZHQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal GST-tagged human VEGFR2 cytoplasmic domain (790-1356 end amino acid residue) expressed in baculovirus expression system preincubated for 30 to 120 mins followed by incubation with substrate and ATP for 30 mins by off-chip mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 759.93, ALogP 4.76, HBA 13, HBD 4, PSA 162.52, QED 0.14
Compound (SMILES): [O-][S+](CCN1CCN(CC(O)Cc2ccc(F)cc2)CC1)C(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: CUOJZKCBSNZEMU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat midbrain membranes incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 516.63, ALogP 4.16, HBA 4, HBD 1, PSA 49.77, QED 0.41
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@@H]1Cc2ccc(cc2)OCCCC(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N1)C(N)=O
InChIKey: IHXUSNDFXFDCNP-XDIGFQIYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of His6-tagged human SIRT2 deacetylation activity using SIRT1 acetyl-lysine as substrate in presence of beta-NAD+ after 12 mins by reversed-phase HPLC analysis
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 816.06, ALogP 1.18, HBA 10, HBD 8, PSA 238.53, QED 0.07
Compound (SMILES): Cc1cn(-c2cc(/C=C/C(=O)O)cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccccc5)n4)c3)c2)cn1
InChIKey: AUJYRPYGXGKVAW-PKNBQFBNSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of recombinant human N-terminal GST-tagged PDGFRbeta cytoplasmic domain (557 to 1106 residues) expressed in baculovirus expression system using FAM-labelled P22 peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 530.59, ALogP 6.04, HBA 7, HBD 3, PSA 122.03, QED 0.21
Compound (SMILES): Cc1ccc2c3c1CCN3CCNC2
InChIKey: YAWTUURYQPWTRK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at 5HT2B receptor (unknown origin)
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 188.27, ALogP 1.46, HBA 2, HBD 1, PSA 15.27, QED 0.66
Compound (SMILES): CCN(CC)c1cc(-c2ccncc2)c(-c2ccccc2)nn1
InChIKey: JMOIAQYMVKBXJO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of human p38beta
Measurement: IC50 = 3030 nM (pChEMBL 5.519999980926514)
Descriptors: MW 304.4, ALogP 4.05, HBA 4, HBD 0, PSA 41.91, QED 0.71
Compound (SMILES): C=CS(=O)(=O)NC1CCN(c2ccc(C(N)=O)c3[nH]c(C)c(C)c23)C1
InChIKey: WFANJBIYVIYXER-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Enzyme Assay: To V-bottom 384-well plates were added test compounds, human recombinant Btk (1 nM, Invitrogen Corporation), fluoresceinated peptide (1.5 μM), ATP (20 μM), and assay buffer (20 mM HEPES pH 7.4, 10 mM MgCl2, 0.015% Brij 35 surfactant and 4 mM DTT in 1.6% DMSO), with a final volume of 30 μL. After incubating at room temperature for 60 min., the reaction was terminated by adding 45 μL of 35 mM EDTA to each sample. The reaction mixture was analyzed on the Caliper LABCHIP® 3000 (Caliper, Hopkinton, Mass.) by electrophoretic separation of the fluorescent substrate and phosphorylated product. Inhibition data were calculated by comparison to control reactions with no enzyme (for 100% inhibition) and controls with no inhibitor (for 0% inhibition). Dose response curves were generated to determine the concentration required for inhibiting 50% of Btk activity (IC50). Compounds were dissolved at 10 mM in DMSO and evaluated at eleven concentrations.
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 362.46, ALogP 1.53, HBA 4, HBD 3, PSA 108.29, QED 0.75
Compound (SMILES): O=C(N[C@@H]1CCCc2c1cnn2-c1ccccc1F)c1cc(C(F)(F)F)ccn1
InChIKey: OVHBBHALQAGCJU-OAHLLOKOSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition Assay: Assay B: Example compounds as described herein were dispensed with an acoustic liquid handler, Echo 550 (Labcyte) to a maximum volume of 50 nl per well in a 384 well plate. DHODH enzyme assays were performed with 4 nM recombinant human DHODH (purified essentially as described by Walse et. al., Biochemistry, 47, 8929-8936 (2008)). The reaction mixture consisted of 2 mM DL-dihydroorotic acid (#D7003, Sigma-Aldrich), 100 μM 3,4-dimethoxy-5-methyl-p-benzoquinone (#D9150, Sigma-Aldrich), and 200 μM 2,6-dichlorophenolindophenol sodium salt (DCIP) (#D1878, Sigma-Aldrich) in enzyme buffer (50 mM Tris-HCl pH 8.0, 0.1% Triton X-100, 150 mM KCl) in a final volume of 50 μl per well. A stock solution of 80 mM DCIP was prepared in DMSO just before use. Loss in absorbance by chromogen DCIP was measured at 595 nm at RT every 2 min for an hour with a plate reader (Envision, Perkin Elmer).
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 404.37, ALogP 4.23, HBA 4, HBD 1, PSA 59.81, QED 0.66
Compound (SMILES): CC(C)C[C@@H](NC1CCCCC1)C(=O)N1CCCC[C@H]1C(=O)NCc1ccc2c(N)nccc2c1
InChIKey: OUFALBVXADUJCB-RPBOFIJWSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 479.67, ALogP 4.15, HBA 5, HBD 3, PSA 100.35, QED 0.53
Compound (SMILES): Oc1ccc(C(c2ccc(O)cc2)C(Br)(Br)Br)cc1
InChIKey: CSHGNLUDXTVAEE-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]17-beta estradiol from GST-fused human recombinant ERbeta ligand binding domain expressed in Escherichia coli BL21alpha cells incubated for 1 hr by liquid scintillation counting method
Measurement: IC50 = 7.39 nM (pChEMBL 8.130000114440918)
Descriptors: MW 450.95, ALogP 5.07, HBA 2, HBD 2, PSA 40.46, QED 0.63
Compound (SMILES): Cl.Clc1ccc(OC[C@@H]2C[C@H]3C[C@H]3N2)cn1
InChIKey: VZIQKVIAFWXNFL-ANYFZDTESA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in IMR32 cell membrane by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 224.69, ALogP 1.86, HBA 3, HBD 1, PSA 34.15, QED 0.8
Compound (SMILES): C#CCN(CC#C)c1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: QBCUMVLXCNHZSS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butylthiocholine chloride as substrate peincubated for 15 mins followed by substrate addition measured at 1 min interval by Ellman's method
Measurement: IC50 = 5375.3 nM (pChEMBL 5.269999980926514)
Descriptors: MW 308.81, ALogP 3.84, HBA 2, HBD 0, PSA 16.13, QED 0.8
Compound (SMILES): COc1cc2ccnc([C@@]3(C)OC(=O)c4c3ccc(OC)c4OC)c2cc1OC
InChIKey: WEIMSZGIAOAYGZ-QFIPXVFZSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human CE2 using fluorescein diacetate as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by luminescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 395.41, ALogP 3.7, HBA 7, HBD 0, PSA 76.11, QED 0.61
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccccc5)n4)c3)cc(N3CCN(C)CC3)c2)cn1
InChIKey: AVCCKFHOOJRTCR-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of recombinant human N-terminal GST-tagged PDGFRbeta cytoplasmic domain (557 to 1106 residues) expressed in baculovirus expression system using FAM-labelled P22 peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 558.69, ALogP 5.69, HBA 8, HBD 2, PSA 91.21, QED 0.27
Compound (SMILES): N#CCNC(=O)c1ccc(-c2cccc3nc(NC(=O)C4CC4)nn23)cc1
InChIKey: VGSIYWUGYCKFJE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) in presence of ATP at Km concentration by caliper assay
Measurement: IC50 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 360.38, ALogP 2, HBA 6, HBD 2, PSA 112.18, QED 0.68
Compound (SMILES): O=c1[nH]c(SCCN2CCN(CCCOc3ccc(-c4ccccc4)cc3)CC2)nc2ccccc12
InChIKey: CXPJWDXJJXREGA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of full length human N-terminal His-tagged PARP2 expressed in baculovirus infected Sf9 cells using histone H3.3 as substrate incubated for 20 mins followed by [32P[-NAD+ addition and further incubated for 1 hr by liquid scintillation counter
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 500.67, ALogP 4.77, HBA 6, HBD 1, PSA 61.46, QED 0.19
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2nc3ccc(C(=O)O)cc3n2C)cc1Cl
InChIKey: PYYBLNMSTQWTLN-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in human HuH7 cells by luciferase reporter gene assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 570.86, ALogP 8.26, HBA 6, HBD 1, PSA 90.38, QED 0.21
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(CCO)CC3)c(Cl)c2)cc1C#Cc1cnc2cccnn12
InChIKey: OVTAMJUJNVINGX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG incubated for 4 hrs by competitive fluorescence tracer binding based assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 529.04, ALogP 3.45, HBA 7, HBD 2, PSA 86, QED 0.37
Compound (SMILES): CCOC(=O)c1[nH]c(C)c(Cc2ccc(C(F)(F)F)cc2)c1C
InChIKey: PWRCYLHLZGCFQH-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: O35435
Assay: Inhibition of C-terminal His6-tagged mouse DHODH expressed in Escherichia coli BL21(DE3) cells using L-DHO as substrate by DCIP dye based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.33, ALogP 4.42, HBA 2, HBD 1, PSA 42.09, QED 0.85
Compound (SMILES): Cc1c2c(ccc3c(NCc4ccc(C(=O)NC5CCCC5)cc4)ncnc32)nn1C
InChIKey: BIDRTJVDWVKIEN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 414.51, ALogP 4.11, HBA 6, HBD 2, PSA 84.73, QED 0.51
Compound (SMILES): COC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc(-c3ccccc3)cc2)c[nH]1)c1ccccc1
InChIKey: UONXPPYPFQLQKS-IZZNHLLZSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in Hepatitis C virus subtype 1b replicon infected in human HuH7 cells assessed as reduction in viral replication
Measurement: EC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 480.57, ALogP 5.5, HBA 4, HBD 2, PSA 87.32, QED 0.38
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2Cl)cc(OC)c1OC
InChIKey: MHRAFUWHUFJCFB-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 using casein as substrate in presence of [gamma-33P]-ATP by radiometric hotspot assay
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 439.94, ALogP 4.5, HBA 6, HBD 1, PSA 55.85, QED 0.61
Compound (SMILES): Nc1ccc(-c2cc(N[C@H]3CCCCNC3)c3ccncc3c2)cc1
InChIKey: AUOLGVUXOWUCQG-IBGZPJMESA-N
Target: Serine/threonine-protein kinase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZL6
Assay: Inhibition of PKD2 (unknown origin)
Measurement: IC50 = 1187 nM (pChEMBL 5.929999828338623)
Descriptors: MW 332.45, ALogP 4.04, HBA 4, HBD 3, PSA 62.97, QED 0.63
Compound (SMILES): Nc1nc(-c2ccc(NC(=O)CCN3CCN(c4ccccc4)CC3)cc2)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: RWFMYYXACNBSLA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-NECA from human A2A receptor expressed in CHO cells
Measurement: Ki = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 534.62, ALogP 3.28, HBA 9, HBD 2, PSA 113.79, QED 0.33
Compound (SMILES): Cc1cc(-c2cnc3c(NCCC(F)(F)F)nc(Cc4ccccc4)cn23)ccc1C(=O)NC1CC1
InChIKey: YDDPDNMLOPPAFX-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated for 15 mins followed by substrate and 2 mM ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 493.53, ALogP 5.55, HBA 5, HBD 2, PSA 71.32, QED 0.34
Compound (SMILES): CCC(=O)Nc1cc(Nc2nccc(-c3c[nH]c4c(CCO)cccc34)n2)c(OC)cc1F
InChIKey: OBEJJFJTFKBHKP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) by ELISA
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 449.49, ALogP 4.4, HBA 6, HBD 4, PSA 112.16, QED 0.32
Compound (SMILES): Cc1cc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3c(OCC(F)F)ccc(C(F)(F)F)n3n2)ncn1
InChIKey: SBIKCUDPZRLNAC-IVWMJMPLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 483.45, ALogP 3.82, HBA 8, HBD 1, PSA 80.47, QED 0.53
Compound (SMILES): CCOc1cc(Cl)c(C(=O)Nc2nc3ccc(CN4CCN(C)CC4)cc3s2)cc1N1CCOCC1
InChIKey: OFCNWKRWXKFYNW-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-ghrelin from human GHS-R1a stably expressed in HEK cell membrane measured after 60 mins by gamma counter method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 530.09, ALogP 4.18, HBA 8, HBD 1, PSA 70.17, QED 0.49
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccccc5)n4)c3)cc(C(F)(F)F)c2)cn1
InChIKey: FFHGFIPSLLZCLF-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of recombinant human N-terminal GST-tagged PDGFRbeta cytoplasmic domain (557 to 1106 residues) expressed in baculovirus expression system using FAM-labelled P22 peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 528.54, ALogP 6.96, HBA 6, HBD 2, PSA 84.73, QED 0.25
Compound (SMILES): Cc1ccc(OCc2nc(CN(CC(C)C)C(=O)c3ccc4c(c3)OCO4)cs2)cc1
InChIKey: UAPCMRKWPQQSKI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE pre-incubated for 5 mins before acetylthiocholine iodide substrate addition and measured after 2 mins
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 438.55, ALogP 5.06, HBA 6, HBD 0, PSA 60.89, QED 0.49
Compound (SMILES): CCc1ccccc1NC(=O)c1cc2cccc(O)c2oc1=N
InChIKey: FBLLKFLWMBUJCR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) assessed as reduction in S-tetralol-induced dehydrogenase activity by measuring NADPH level
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 308.34, ALogP 3.43, HBA 4, HBD 3, PSA 86.32, QED 0.69
Compound (SMILES): COc1cc(OC)c(-c2nnc(-c3ccc(S(N)(=O)=O)cc3)o2)c(OC)c1
InChIKey: YMJIURKZLQJZQR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 using 4-NPA as substrate measured for 3 mins by spectrophotometry
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 391.41, ALogP 2.08, HBA 8, HBD 1, PSA 126.77, QED 0.68
Compound (SMILES): NC(=O)c1ccc(-c2cc(C(=O)O)cc(-c3cn(-c4ccc(C(F)(F)F)cc4)nn3)c2)cc1
InChIKey: YDDUHJDHMYIMIY-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to DOR (unknown origin)
Measurement: Ki = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 452.39, ALogP 4.42, HBA 5, HBD 2, PSA 111.1, QED 0.47
Compound (SMILES): Cc1nc2ccccc2c(-c2ccccc2)c1C(=O)/C=C/c1ccc(F)cc1
InChIKey: ZXXQYHUKPNBJPO-DTQAZKPQSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by ELISA
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 367.42, ALogP 6.25, HBA 2, HBD 0, PSA 29.96, QED 0.32
Compound (SMILES): O=C(CC1c2ccccc2N=C(SCCCCCN2CCCC2)N1c1ccc(-c2ccc(F)cc2)cc1)NCc1ccc(F)cc1
InChIKey: YTQJUUBQSXZMTL-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human Cav3.2 expressed in tsA-201 cells by patch clamp electrophysiology
Measurement: IC50 = 4880 nM (pChEMBL 5.309999942779541)
Descriptors: MW 638.83, ALogP 8.89, HBA 5, HBD 1, PSA 47.94, QED 0.16
Compound (SMILES): C[C@@H]1COCCN1c1cc(-c2cccnc2F)c2ccnc(-c3ccn[nH]3)c2n1
InChIKey: IBZFTEIXMCWYFZ-CYBMUJFWSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Time-Resolved Fluorescence Energy Transfer (TR-FRET Tracer A): To determine of binding activity of the test compounds, full-length human ATR protein was expressed and purified together with ATRIP as described above. Furthermore, a fluorescently labelled compound (tracer A) was used as a tracer molecule. Detection of the binding event of the tracer was achieved by time-resolved fluorescence energy transfer (TR-FRET). We used an anti-GST-Terbium antibody (CisBio) that binds to the GST-tag at the N-terminus of ATR-kinase. Excitation of Terbium with 337 nm light results in emission of fluorescent light with 545 nm. In case a tetrameric complex has formed (antiGST-Tb+GST-ATR+Strp2-ATRIP+tracer), part of the energy will be transferred from the Terbium to the fluorophore that itself emits light of 570 nm. Displacement of the fluorescent tracer by a test compound leads to a reduction of the TR-FRET-signal.For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384well microtiter plate (MTP, Greiner Bio-One, Frickenhausen, Germany). To prepare the ATR-working solution, ATR/ATRIP stock solution was diluted in assay buffer [50 mM HEPES (pH 7.0), 10 mM MgCl2, 1 mM DTT, 0.01% (w/v) Igepal, 0.01% (w/v) BSA] to 4.2 nM protein concentration (concentration may vary from lot to lot of protein preparation). AntiGST-Tb antibody was diluted to 4.2 nM. The ATR-working solution was incubated for 30 min at 22° C. prior to dispensing to pre-form the complex of antiGST-Tb+GST-ATR+ATRIP. Then, 3 μl of the ATR-working solution were added to the test compound and the mixture was incubated for 10 min at 22° C. to allow pre-binding of the test compounds to ATR/ATRIP. Then, 2 μl of a 100 nM solution of either tracer A or B in assay buffer were added to the ATR-working solution. The resulting mixture was incubated for 30 min at 22° C. The measurement of the TR-FRET signal was performed in a standard HTRF-compatible MTP reader instrument (e.g. BMG Pherastar) by recording the fluorescence emissions at 545 nm and 570 nm after excitation at 337-350 nm. The ratio between emission at 570 nm divided by emission at 545 nm was calculated to give the well ratio. The experimental data (well ratios) were normalised by the following way: positive control contained ATR-working solution plus either tracer A or B solution (=0% inhibition), the negative control contained all components except GST-ATR/ATRIP (=100% inhibition).
Measurement: IC50 = 8.11 nM (pChEMBL 8.09000015258789)
Descriptors: MW 390.42, ALogP 3.45, HBA 6, HBD 1, PSA 79.82, QED 0.54
Compound (SMILES): C[C@@H]1CN(c2nc(-c3cnn(C)c3)ncc2C#N)CCN1C(=O)C1CC1
InChIKey: RIECHNBHNSMPHW-GFCCVEGCSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K delta in human whole blood assessed as inhibition of anti-IgE-stimulated CysLt release in basophils preincubated for 30 mins followed by anti-IgE stimulation and measured after 20 mins
Measurement: IC50 = 329 nM (pChEMBL 6.480000019073486)
Descriptors: MW 351.41, ALogP 1.2, HBA 7, HBD 0, PSA 90.94, QED 0.83
Compound (SMILES): COc1cc(C(=O)N[C@@H]2C[C@H]3CCC[C@@H](C2)N3Cc2nc3ccccc3s2)cc(OC)c1OC
InChIKey: OOCZMEOCJAKHAM-LDLYASANSA-N
Target: C-X-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O00574
Assay: Antagonist activity at Prolink-tagged human CXCR6 receptor assessed as inhibition of forskolin-induced cAMP accumulation by DiscoveRx cell based assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 481.62, ALogP 4.64, HBA 7, HBD 1, PSA 72.92, QED 0.53
Compound (SMILES): C=CC(C)(C)n1cc(C[C@@H]2NC(=O)[C@H](C/C=C/C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc3ccc(O)c([N+](=O)[O-])c3)NC(=O)[C@H](CC(C)C)N(C)C2=O)c2ccccc21
InChIKey: HCKHGXRBMDZKJV-PHEUGNLPSA-N
Target: ATP-dependent Clp protease ATP-binding subunit ClpC1 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPC9
Assay: Binding affinity to recombinant full length Mycobacterium tuberculosis H37Rv ClpC1 (1 to 842 residues) expressed in Escherichia coli BL21 cells by surface plasmon resonance analysis
Measurement: Kd = 3200 nM (pChEMBL 5.5)
Descriptors: MW 1012.26
Compound (SMILES): COc1ccc(C2C([N+](=O)[O-])C(Cc3c[nH]cn3)NC23c2ccccc2-c2nc4ccccc4nc23)cc1
InChIKey: JUPLNCDYYPPYDS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin)
Measurement: IC50 = 11450 nM (pChEMBL 4.940000057220459)
Descriptors: MW 504.55, ALogP 4.23, HBA 7, HBD 2, PSA 118.86, QED 0.27
Compound (SMILES): COc1nn(-c2cncc(C3CC3)c2)cc1C(=O)Nc1cccc(-c2nncn2C(C)C)n1
InChIKey: PTWMKORSXXOAIT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of V5 tagged human ASK1 expressed in HEK293T cells assessed as reduction in T848 autophosphorylation incubated for 1 hr by MSD assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 444.5, ALogP 3.64, HBA 9, HBD 1, PSA 112.64, QED 0.46
Compound (SMILES): CC(C)CNC(=O)c1nc(C(=O)NCC(C)(C)O)sc1-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)c(Cl)c1Cl
InChIKey: VGQRCMFHHPRDLV-NSHDSACASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to human RORgamma LBD by thermofluor thermal shift assay
Measurement: Kd = 743 nM (pChEMBL 6.130000114440918)
Descriptors: MW 619.52, ALogP 4.23, HBA 7, HBD 4, PSA 137.49, QED 0.31
Compound (SMILES): Cn1cc(-c2cnc(N)c(Oc3ccc(C(=O)Nc4ccc(Cl)cc4)cc3)n2)cn1
InChIKey: GVBXGRYWKSAQLW-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora kinase B (unknown origin) incubated for 30 mins by Kinase Glo luminescent assay
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 420.86, ALogP 4.16, HBA 7, HBD 2, PSA 107.95, QED 0.5
Compound (SMILES): Nc1nc(-c2ccc(NC(=O)CCN3CCN(CCO)CC3)cc2)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: YJXRUDJEAHAFSB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-NECA from human A2A receptor expressed in CHO cells
Measurement: Ki = 7.27 nM (pChEMBL 8.140000343322754)
Descriptors: MW 502.58, ALogP 1.07, HBA 10, HBD 3, PSA 134.02, QED 0.33
Compound (SMILES): CSc1nc2ccccc2n1-c1csc(NC/C(C)=N/N=C2\SCC(=O)N2c2ccccc2)n1
InChIKey: LARVQAAGTBVQRP-JDQADUQBSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by EIA
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 507.67, ALogP 5.13, HBA 10, HBD 1, PSA 87.77, QED 0.21
Compound (SMILES): NS(=O)(=O)c1ccc(C#Cc2ccc(NC(=O)C(=O)O)cc2)cc1
InChIKey: ARXPOIQGGFKKRC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) expressed in Escherichia coli BL21 using p-nitrophenyl phosphate as substrate measured after 30 mins by UV-vis spectrophotometric method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 344.35, ALogP 0.76, HBA 4, HBD 3, PSA 126.56, QED 0.55
Compound (SMILES): Cl.Clc1ccc(OC[C@@H]2CC[C@H]3C[C@H]3N2)cn1
InChIKey: QMNSKELMXWURIF-WUKJGCQFSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in IMR32 cell membrane by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 238.72, ALogP 2.25, HBA 3, HBD 1, PSA 34.15, QED 0.82
Compound (SMILES): Cc1noc(C)c1-c1cc2ncc3c(c2cc1OC[C@@H]1CCNC1)n(C(C)c1ccccn1)c(=O)n3C
InChIKey: ROVNFEUEQBSLBO-WHCXFUJUSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled I-BET762 from N-terminal His6-tagged human BRD4 BD1 (1 to 477 residues)/BD2 Y390A mutant expressed in Escherichia coli after 1 hr by TR-FRET assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 498.59, ALogP 4.15, HBA 9, HBD 1, PSA 100, QED 0.38
Compound (SMILES): Cc1nccc2c1C(C)(C)Nc1cc(Br)ccc1-2
InChIKey: YBGLIPYAJPOYAD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: Binding affinity to 5HT1E receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 303.2, ALogP 4.48, HBA 2, HBD 1, PSA 24.92, QED 0.78