lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC=C2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: RJGZNFKCKBWPCU-HEOWUMRYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]U-69-593 from human DOR expressed in HEK293 cell membrane
Measurement: Ki = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 458.56, ALogP 3.89, HBA 5, HBD 1, PSA 66.15, QED 0.54
Compound (SMILES): Cc1noc(C)c1C1NCCc2c1[nH]c1ccc(F)cc21.Cl
InChIKey: KXMDGMCTIQKLSP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 285.32, ALogP 3.15, HBA 3, HBD 2, PSA 53.85, QED 0.72
Compound (SMILES): Cc1ccccc1[SeH]
InChIKey: GGMXPRXKGKFJNY-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human CA7 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 171.1
Compound (SMILES): Cl.Oc1ccc(C2NCCc3c2[nH]c2ccc(O)cc32)cc1
InChIKey: RWCGPNNAIQXQPY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 280.33, ALogP 2.81, HBA 3, HBD 4, PSA 68.28, QED 0.55
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccccc1
InChIKey: LDXFANJXIXZVQF-OZBXUNDUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at MOP (unknown origin) stably expressed in HEK293 cells assessed as forskolin stimulated cAMP accumulation incubated for 30 mins by radioactivity based scintillation counter analysis
Measurement: EC50 = 4.39 nM (pChEMBL 8.359999656677246)
Descriptors: MW 571.68, ALogP 1.74, HBA 6, HBD 5, PSA 167.85, QED 0.2
Compound (SMILES): COCC(=O)Nc1cc2cccccc-2c1
InChIKey: KGZOGZGPAMDPCN-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using mephenytoin as substrate preincubated with compound followed by NADPH addition by LC-MS/MS analysis
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 215.25, ALogP 2.38, HBA 2, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): C=CC(=O)N(C)CCOc1c(N)ncnc1-c1ccc(CN2CCN(CC(C)C)CC2=O)c(C)c1
InChIKey: HGYLDYXQKAISMX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Binding affinity to BLK (unknown origin) assessed as dissociation constant by KINOMEscan analysis
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 480.61, ALogP 2.36, HBA 7, HBD 1, PSA 104.89, QED 0.52
Compound (SMILES): Cc1cc(N)nc(C#CCN2CCC(F)(F)CC2)c1
InChIKey: SHKLMOHQZBDLIM-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS using L-arginine as substrate assessed as reduction in NO production in the presence of NADPH by NO-hemoglobin capture assay
Measurement: Ki = 18950 nM (pChEMBL 4.71999979019165)
Descriptors: MW 265.31, ALogP 2.05, HBA 3, HBD 1, PSA 42.15, QED 0.79
Compound (SMILES): Nc1nc(-c2ccco2)c2cnn(Cc3cccc(OCCCCCCC(=O)NO)n3)c2n1
InChIKey: RQDWUHDIGLJGCG-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2BAR incubated for 60 mins by scintillation counter analysis
Measurement: Ki = 2495.5 nM (pChEMBL 5.599999904632568)
Descriptors: MW 451.49, ALogP 2.95, HBA 10, HBD 3, PSA 154.21, QED 0.18
Compound (SMILES): Cl.Oc1ccc2[nH]c3c(c2c1)CCNC3c1cc(Br)ccc1O
InChIKey: TUYOJAQBYBXSDU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 194.98 nM (pChEMBL 6.710000038146973)
Descriptors: MW 359.22, ALogP 3.58, HBA 3, HBD 4, PSA 68.28, QED 0.54
Compound (SMILES): NC(=O)CSc1nc2ccccc2c(=O)n1CCc1ccc(S(N)(=O)=O)cc1
InChIKey: VXWTUAITMMICDY-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human CA12 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 418.5, ALogP 0.86, HBA 7, HBD 2, PSA 138.14, QED 0.43
Compound (SMILES): Fc1ccc(Cc2nnc(Cc3c[nH]c4ccccc34)n2CCCc2c[nH]cn2)cc1
InChIKey: LMHKCNROBSSABU-UHFFFAOYSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]-Tyr-SRIF 14 from SST1 receptor (unknown origin) expressed in membrane measured after 90 mins by gamma counting analysis
Measurement: Ki = 1156 nM (pChEMBL 5.940000057220459)
Descriptors: MW 414.49, ALogP 4.44, HBA 4, HBD 2, PSA 75.18, QED 0.39
Compound (SMILES): CCc1nc2ccc(CN3CCN(c4ccc(C(=O)NC)nc4)CC3)cc2[nH]c1=O
InChIKey: WWBAAJGNNHHVBK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Fluorescence Anisotropy Binding Assay: PARP2: Recombinant full length PARP2 protein was diluted to 6 nM with 50 mM Tris pH 8, 0.001% Triton X100, 10 mM MgCl2, 150 mM NaCl and incubated for four hours with an equivalent volume of 2 nM fluorescent probe diluted with 50 mM Tris pH 8, 0.001% Triton X100, 10 mM MgCl2, 150 mM NaCl. The final DMSO concentration of the probe was kept below 1% (v/v).
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 406.49, ALogP 1.56, HBA 6, HBD 2, PSA 94.22, QED 0.67
Compound (SMILES): CCCCCCNNC(=O)c1ccc(CNC(C)=O)cc1
InChIKey: WVSZQHAMBUUAOG-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using (Abz-SRGK(thio-TFA)FFRR-NH2) as substrate preincubated for 5 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 291.4, ALogP 2.14, HBA 3, HBD 3, PSA 70.23, QED 0.48
Compound (SMILES): CCn1cc(S(N)(=O)=O)c2cc(NC(=O)c3ccnc(Cl)c3)ccc21
InChIKey: YSBXYXPXFOBLLH-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped flow CO2 assay
Measurement: Ki = 76100 nM (pChEMBL 4.119999885559082)
Descriptors: MW 378.84, ALogP 2.61, HBA 5, HBD 2, PSA 107.08, QED 0.68
Compound (SMILES): C[C@@H]1CCCC[C@@H]1n1c(-c2ccc(/C=C(\C#N)C(=O)N(C)C)o2)nc2cnc3[nH]ccc3c21
InChIKey: LVVYJCDRPPCFEQ-LXKDNNOJSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) in presence of ATP by radiometric assay
Measurement: IC50 = 0.154 nM (pChEMBL 9.8100004196167)
Descriptors: MW 442.52, ALogP 4.92, HBA 6, HBD 1, PSA 103.74, QED 0.36
Compound (SMILES): C[C@@H]1O[C@H](NC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: ZYWNMRPOYLXAAW-XHDKGZGWSA-N
Target: Fucose-binding lectin PA-IIL (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HYN5
Assay: Binding affinity to Pseudomonas aeruginosa PAO1 LecB expressed in Escherichia coli BL21 (DE3) incubated for 5 hrs by fluorescence polarization assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 267.28, ALogP -0.76, HBA 5, HBD 4, PSA 99.02, QED 0.56
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@@H]1C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(N)=O)CSCc2ccccc2CSC1(C)C
InChIKey: WLIRRQCYHFOXGC-SIXPOYHZSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-alpha-MSH from human MC5R expressed in HEK293 cells by competitive binding assay
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 1135.43
Compound (SMILES): CC(C)n1cnc2c(NCc3nc4ccc(F)c(F)c4[nH]3)nc(N3CCCC[C@H]3CCO)nc21
InChIKey: KULPPFCRBINTBS-AWEZNQCLSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) in presence of high ATP
Measurement: IC50 = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 470.53, ALogP 3.92, HBA 8, HBD 3, PSA 107.78, QED 0.38
Compound (SMILES): O=C1NC(c2c(F)cccc2Cl)Nc2ccccc21
InChIKey: DUZLGCVFNSELGL-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Binding affinity to N-terminal His6-TEV-tagged human SMARCA2B transfected in Escherichia coli BL21 (DE3) assessed as dissociation constant at 30 uM by ITC analysis
Measurement: Kd = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 276.7, ALogP 3.33, HBA 2, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): Cc1nc(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)c(Cl)c(=O)n1-c1cccc(Cl)c1Cl
InChIKey: IHKHKMXWPFOHFR-APPDUMDISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG ion channel by manual patch clamp assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 457.79, ALogP 3.83, HBA 6, HBD 1, PSA 73.38, QED 0.74
Compound (SMILES): CCNNC(=O)c1ccc(Cn2c(=O)n(CCc3ccccc3)c(=O)c3ccccc32)cc1
InChIKey: QMKQBWBMFNHWCC-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 442.52, ALogP 2.71, HBA 6, HBD 2, PSA 85.13, QED 0.41
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)c2cccc(C)c2)n1
InChIKey: PIFYSUAUZBQCOJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at 5-HT2B receptor (unknown origin) transfected in HEK293 cells assessed as beta-arrestin translocation by Tango assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 337.38, ALogP 2.39, HBA 5, HBD 2, PSA 92.67, QED 0.76
Compound (SMILES): CNc1ncc(C(C)C)c2cc(Nc3ccnc(N4CC[C@@H](O)[C@@H](F)C4)n3)ncc12
InChIKey: VJKNRVJKHOCCCG-DLBZAZTESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR in human A-431 cells preincubated for 4 to 5 hrs followed by EGF stimulation for 10 mins by AlphaLISA method
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 411.49, ALogP 3.24, HBA 8, HBD 3, PSA 99.09, QED 0.59
Compound (SMILES): CCOC(=O)N1C[C@@H](C)N(c2ncc3[nH]nc(-c4ccc(N5CCN[C@H](C)C5)nc4)c3n2)[C@@H](C)C1
InChIKey: JWCRFDJCAWSIKY-ZACQAIPSSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: HTRF Assay (100 uM ATP): ALK2 (aa 147-end) was obtained from BPS biosciences. The enzymatic assays were conducted in white 384-well polystyrene plates in a final volume of 8 μL. The inhibitors were serially diluted in DMSO and added to the plate wells prior to addition of the other reaction components. The assays were carried out at 25° C. in the assay buffer (50 mM HEPES, pH 7.1, 10% Glycerol, 0.01% Brij50, 10 mM MgCl2, 1 mM EGTA, 5 mM DTT, and 0.01% BSA), containing 50 nM LANCE Ultra ULight-DNA Topoisomerase 2-alpha peptide (Perkin Elmer TRF0130), and 100 uM ATP. The final concentration of DMSO in the assay was 1% and the enzyme concentration was 2.5 nM for ALK2. The reactions were allowed to proceed for 2-4 hr after which, the reaction was quenched by addition of EDTA at a final concentration of 20 mM along with 1.5 nM LANCE Ultra Europium-anti-phospho-DNA Topoisomerase 2-alpha (Thr1342) antibody (Perkin Elmer TRF0218). The reaction was read on a PHERAstar FS plate reader (BMG Labtech). IC50 determination was performed by fitting percent control activity versus the log of the inhibitor concentration using the IDBS XLFit and GraphPad Prism 5.0 software.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 479.59, ALogP 2.27, HBA 9, HBD 2, PSA 115.4, QED 0.58
Compound (SMILES): C=CC(=O)N1CCC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2cnc(OC3CCC3)cc2C)C1
InChIKey: JRDCMCGXAMAUNZ-MRXNPFEDSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: TBD: TBD
Measurement: IC50 = 7.94 nM (pChEMBL 8.100000381469727)
Descriptors: MW 532.63, ALogP 4.52, HBA 7, HBD 2, PSA 116.76, QED 0.45
Compound (SMILES): CCOc1cc(/C=C2\SC(=S)NC2=O)ccc1O
InChIKey: BLHXTUCOFJOMCR-POHAHGRESA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin) by FRET based Z-LYTE kinase assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 281.36, ALogP 2.28, HBA 5, HBD 2, PSA 58.56, QED 0.66
Compound (SMILES): CNCCN1CCC(c2ccc3[nH]c(-c4ccncc4)c(C)c3c2)CC1
InChIKey: ZBGVVAPPHFFRLH-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Inhibition Reporter Assay: HEK-Blue-cells (Invivogen) overexpressing human TLR7, TLR8 or TLR9 receptors were used for screening inhibitors of these receptors using an inducible SEAP (secreted embryonic alkaline phosphatase) reporter gene under the control of the IFN-β minimal promoter fused to five NF-κB and AP-1-binding sites. Briefly, cells are seeded into Greiner 384 well plates (15000 cells per well for TLR7, 20,000 for TLR8 and 25,000 for TLR9) and then treated with test compounds in DMSO to yield a final dose response concentration range of 0.05 nM-50 μM. After a 30 minute compound pre-treatment at room temperature, the cells are then stimulated with a TLR7 ligand (gardiquimod at a final concentration of 7.5 μM), TLR8 ligand (R848 at a final concentration of 15.9 μM) or TLR9 ligand (ODN2006 at a final concentration of 5 nM) to activate NF-κB and AP-1 which induce the production of SEAP. After a 22 hour incubation at 37° C., 5% CO2, SEAP levels are determined with the addition of HEK-Blue Detection reagent (Invivogen), a cell culture medium that allows for detection of SEAP, according to manufacturer's specifications.
Measurement: IC50 = 41.7 nM (pChEMBL 7.380000114440918)
Descriptors: MW 348.49, ALogP 3.94, HBA 3, HBD 2, PSA 43.95, QED 0.73
Compound (SMILES): Cc1nnc(CCCN/C(N)=N/C(=O)NCCCCCCCCN)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: OYISACLCJAQEKX-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]UR-DE257 from human histamine H2 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing RG-Salpha S incubated for 60 mins by scintillation counting analysis
Measurement: Kd = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 369.54, ALogP 1.69, HBA 5, HBD 4, PSA 131.31, QED 0.25
Compound (SMILES): CCCCCCCNC(=O)Oc1ccc(Cc2nc3cc(C(=O)N4CCCCC4)ccc3n2CCC(C)C)cc1
InChIKey: DMOAIGPIPAOVKX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured every 30 sec for 3 mins by DTNB-based UV analysis
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 546.76, ALogP 7.36, HBA 5, HBD 1, PSA 76.46, QED 0.23
Compound (SMILES): CCCN1CCN(c2cccc(C3CN(C)CCN3C(=O)OCc3ccccc3)c2)CC1
InChIKey: CLWPAPPLOVGZLY-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H](+)-ditolylguanidine from human sigma 2 receptor/TMEM97 transfected in human HEK293T cells assessed as inhibition constant in presence of (+)-pentazocine by radioligand competition binding assay
Measurement: Ki = 542 nM (pChEMBL 6.269999980926514)
Descriptors: MW 436.6, ALogP 3.84, HBA 5, HBD 0, PSA 39.26, QED 0.69
Compound (SMILES): Brc1cccc(Cc2nnc(CCc3c[nH]c4ccccc34)n2CCCc2c[nH]cn2)c1
InChIKey: WJXHRFTUOOARPQ-UHFFFAOYSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]-Tyr-SRIF 14 from SST1 receptor (unknown origin) expressed in membrane measured after 90 mins by gamma counting analysis
Measurement: Ki = 4744 nM (pChEMBL 5.320000171661377)
Descriptors: MW 489.42, ALogP 5.25, HBA 4, HBD 2, PSA 75.18, QED 0.3
Compound (SMILES): CCNc1ncc(-c2ccc(Oc3ccnc(-n4cnc(C)c4)c3)c(C)n2)c(=O)[nH]1
InChIKey: GGKMTJKMGZTJPH-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of N-terminal GST-tagged PDGFRbeta (unknown origin) (557 to 1106 residues) measured by spectrophotometric analysis
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 403.45, ALogP 3.25, HBA 8, HBD 2, PSA 110.61, QED 0.51
Compound (SMILES): OC[C@]1(c2ccccc2)NC[C@H](O)[C@H]1O
InChIKey: WOGBPTSLHJLKOL-HBNTYKKESA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: Inhibition of human lysosomal alpha glucosidase assessed as release of p-nitrophenol using p-nitrophenyl glycoside as substrate by spectrometric assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 209.25, ALogP -0.8, HBA 4, HBD 4, PSA 72.72, QED 0.51
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1)=N[C@@H](C)c1nnc(C)n1-2
InChIKey: ZYQKNGNVEVNORP-ZDUSSCGKSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha5beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 312.38, ALogP 3.47, HBA 4, HBD 0, PSA 43.07, QED 0.65
Compound (SMILES): O=c1n(CCCCCCN2CCN(c3cccc4c3OCCO4)CC2)nc2ccccn12
InChIKey: MCEZEYQBZANHFL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human full length 5HT6R expressed in HEK293 cells by radioligand binding assay
Measurement: Ki = 2841 nM (pChEMBL 5.550000190734863)
Descriptors: MW 437.54, ALogP 2.65, HBA 8, HBD 0, PSA 64.24, QED 0.51
Compound (SMILES): CCCCN(CCc1c[nH]c2cc(O)ccc12)CCC1CCCCCC1
InChIKey: KRICXPIAKQTZMM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Binding affinity to human recombinant BChE in enzyme-substrate-inhibitor complex
Measurement: Ki = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 356.55, ALogP 5.88, HBA 2, HBD 2, PSA 39.26, QED 0.55
Compound (SMILES): O=C(NO)c1ccc(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: WYZGPGZJNOPQLB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG potassium channel by fluorescence polarization assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 401.51, ALogP 3.71, HBA 4, HBD 2, PSA 55.81, QED 0.49
Compound (SMILES): OCCCN1CCCC2CC1c1cc(-c3ccc(C(F)(F)F)cc3)ccc12
InChIKey: ONAFBVDWEXCSIP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma1 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 1279 nM (pChEMBL 5.889999866485596)
Descriptors: MW 375.43, ALogP 5.38, HBA 2, HBD 1, PSA 23.47, QED 0.78
Compound (SMILES): c1ccc2c(c1)OCCC2Nc1ccc2[nH]nc(-c3ccncc3)c2c1
InChIKey: PHNIGFKEVUZXAI-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of pcDNA5FRT-TO-GFP fused - LRRK2 G2019S mutant (unknown origin) transfected in HEK293 cells incubated for 24 hrs by ELISA
Measurement: EC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 342.4, ALogP 4.56, HBA 4, HBD 2, PSA 62.83, QED 0.57
Compound (SMILES): CN1CCN(c2ccc(Nc3nc(N)c(C(=O)c4ccccc4)s3)cc2)CC1
InChIKey: JJPWKYIZLQQUOF-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human recombinant full length GST-tagged CDK6/Cyclin D1 expressed in Baculovirus expression system by Adapta assay
Measurement: IC50 = 985 nM (pChEMBL 6.010000228881836)
Descriptors: MW 393.52, ALogP 3.45, HBA 7, HBD 2, PSA 74.49, QED 0.65
Compound (SMILES): COc1cc(N(C)CCN(C)C)c(NC(=O)c2ccncn2)cc1Nc1nc(-c2cn(C)c3ccccc23)c2cccnc2n1
InChIKey: HEHQNVFXABRSAI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) by mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 602.7, ALogP 4.98, HBA 11, HBD 2, PSA 126.22, QED 0.22
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N/N=C/c2ccccc2O)cc1
InChIKey: MOSYWKMFSSCRBJ-CXUHLZMHSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human CA12 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 319.34, ALogP 0.8, HBA 5, HBD 3, PSA 121.85, QED 0.57
Compound (SMILES): COc1ccc(S(=O)(=O)n2cc(C(F)F)c3ccc(Cl)cc32)cc1N1CCNCC1
InChIKey: CLJDTPHSRUGUPY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes preincubated for 10 mins followed by NADPH addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.91, ALogP 3.89, HBA 6, HBD 1, PSA 63.57, QED 0.63
Compound (SMILES): COc1cc(Nc2nc(CNCC3CCN(C)CC3)cc3c(-c4ccccc4)n[nH]c23)cc(OC)c1OC
InChIKey: BEEPNOPDXUGEBT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at wild type A1R (unknown origin) expressed in CHO-K1 cells assessed as inhibition of NECA reduced forskolin stimulated cAMP accumulation incubated for 30 mins
Measurement: IC50 = 4.677 nM (pChEMBL 8.329999923706055)
Descriptors: MW 516.65, ALogP 4.83, HBA 8, HBD 3, PSA 96.56, QED 0.28
Compound (SMILES): Cc1cc(N)nc(CCCN(C)C)c1
InChIKey: UOGCIQPLIAZGRO-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS using L-arginine as substrate assessed as reduction in NO production in the presence of NADPH by NO-hemoglobin capture assay
Measurement: Ki = 3662 nM (pChEMBL 5.440000057220459)
Descriptors: MW 193.29, ALogP 1.47, HBA 3, HBD 1, PSA 42.15, QED 0.79
Compound (SMILES): O=C(c1ccccc1F)N1CCN(Cc2c(-c3ccc(Br)cc3)nc3ccccn23)CC1
InChIKey: NABAWQRCDXXOMF-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: Inhibition In Vito Assay: The investigations on the inhibition of the recombinant TASK-1 and TASK-3 channels were carried out using stably transfected CHO cells. Here, the compounds according to the invention were tested with administration of 40 mM of potassium chloride in the presence of a voltage-sensitive dye for high-throughput screening of potassium channel from Molecular Devices FLIPR Application Note: Measuring membrane potential using the FLIPR membrane potential assay kit on Fluorometric Imaging Plate Reader (FLIPR) systems. The activity of the test substances was determined as their ability to inhibit a depolarization induced in the recombinant cells by 40 mM potassium chloride.
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 493.38, ALogP 4.86, HBA 4, HBD 0, PSA 40.85, QED 0.41
Compound (SMILES): C=CC(=O)Nc1ccccc1Nc1n[nH]c2ccc(O[C@H](C)c3c(Cl)cncc3Cl)cc12
InChIKey: ZBPLMNKLJHKRJP-CYBMUJFWSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown orgin) using Tyr 04 peptide as substrate incubated for 1 hr in presence of 75 uM ATP by FRET based Z'-LYTE assay
Measurement: IC50 = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 468.34, ALogP 6.27, HBA 5, HBD 3, PSA 91.93, QED 0.28
Compound (SMILES): O=C(OCc1ccccc1)N1CCOCC1c1cccc(N2CCN(C3CCCC3)CC2)c1
InChIKey: JEAHRMVLQDOFBM-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H](+)-ditolylguanidine from human sigma 2 receptor/TMEM97 transfected in human HEK293T cells assessed as inhibition constant in presence of (+)-pentazocine by radioligand competition binding assay
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 449.6, ALogP 4.46, HBA 5, HBD 0, PSA 45.25, QED 0.67
Compound (SMILES): COc1ccc(-c2cc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)c3ccccc3n2)cc1OC
InChIKey: HLSPYEFIWCWUBB-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 88.5 nM (pChEMBL 7.050000190734863)
Descriptors: MW 491.57, ALogP 3.54, HBA 6, HBD 2, PSA 120.61, QED 0.39
Compound (SMILES): Cl.Oc1c(Br)cccc1C1NCCc2c1[nH]c1ccc(F)cc21
InChIKey: PONFZHXXQYSOSP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 66.07 nM (pChEMBL 7.179999828338623)
Descriptors: MW 361.21, ALogP 4.01, HBA 2, HBD 3, PSA 48.05, QED 0.61
Compound (SMILES): COc1ccc(C2CC(c3ccc(C(F)(F)F)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)c(OC)c1OC
InChIKey: UYCCXFIFQCPLTO-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant CA12 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 9 nM (pChEMBL 8.045999526977539)
Descriptors: MW 535.54, ALogP 4.73, HBA 7, HBD 1, PSA 103.45, QED 0.47
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(c5ncc(C(=O)NO)cn5)CC4)nc3)cc3c2cnn3C(C)C)c(=O)[nH]1
InChIKey: DTYUAFQIQYXAKJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human C-terminal His/FLAG-tagged HDAC1 (1 to 482 residues) expressed in Sf21 insect cells incubated for 2 hrs by Multimode microplate reader analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 636.72, ALogP 3.15, HBA 11, HBD 4, PSA 174.26, QED 0.15
Compound (SMILES): CN1CCN(C(C)(C)/C=C(\C#N)C(=O)N2CCC[C@@H](n3nc(-c4ccc(Oc5ccccc5)cc4F)c4c(N)ncnc43)C2)CC1
InChIKey: NNGVMERLTTVLQP-UKPAFZAXSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of BMX (unknown origin) using peptide substrate in presence of ATP by caliper electrophoresis method
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 623.74, ALogP 4.65, HBA 10, HBD 1, PSA 129.43, QED 0.23
Compound (SMILES): Cn1c(-c2ccccc2)nc2cc(C(=O)NO)ccc21
InChIKey: HSEFCXOBQPYSAD-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: IC50 > 360 nM (pChEMBL 6.443999767303467)
Descriptors: MW 267.29, ALogP 2.36, HBA 4, HBD 2, PSA 67.15, QED 0.55
Compound (SMILES): COc1cc(OC)cc(N(CCNC(C)C)c2ccc3nc(-c4cnn(C)c4)cnc3c2)c1
InChIKey: YYMGAHUGGLEVAR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of recombinant human FGFR3 V555M mutant using biotin-EQEDEPEGDYFEWLE-amide as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 446.56, ALogP 4.18, HBA 8, HBD 1, PSA 77.33, QED 0.41
Compound (SMILES): COc1cc2ncnc(N3CCC(CN4CCN(c5ccc(Cl)cc5)CC4)C3)c2cc1OC
InChIKey: OKDBVFUGMDQFGQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in CHO-K1 cells membrane by scintillation counter analysis
Measurement: Ki = 138.04 nM (pChEMBL 6.860000133514404)
Descriptors: MW 468, ALogP 3.95, HBA 7, HBD 0, PSA 53.96, QED 0.54
Compound (SMILES): O=C(C1CCCCC1)N(CC12CCC(c3nc(C4CC4)no3)(CC1)CC2)c1cccc(-c2nc(C3CC3)no2)c1
InChIKey: LCXAXLLXBJPQFP-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of recombinant CYP2C19 (unknown origin) using fluorogenic substrate preincubated for 15 min followed by NADPH addition measured after 2 hrs by fluorescence method
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 541.7, ALogP 7.08, HBA 7, HBD 0, PSA 98.15, QED 0.3
Compound (SMILES): C=CC(=O)N1CCC(C(=O)O)(c2ccc(OCC)cc2)CC1
InChIKey: QPFJLWMNMJKMBL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K7
Assay: Inhibition of GST-tagged human KDM2A (562 to 618 residues) expressed in Escherichia coli BL21 cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 303.36, ALogP 2.22, HBA 3, HBD 1, PSA 66.84, QED 0.85
Compound (SMILES): O=C(O)c1ccc(NCc2c(-c3c(Cl)cccc3C(F)(F)F)noc2-c2cc[nH]c2)cc1F
InChIKey: HQYDIXGOMHKCKO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of Alexa flour647-labeled MRL-871 from RORgammat LBD (265 to 507 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells by TR-FRET assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 479.82, ALogP 6.46, HBA 4, HBD 3, PSA 91.15, QED 0.28
Compound (SMILES): CC(=O)Nc1cc(-c2cc(F)c(OC[C@@H](N)CC(C)C)cc2F)ccn1
InChIKey: KCBBDWLXBHSCCC-AWEZNQCLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) incubated for 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 363.41, ALogP 3.74, HBA 4, HBD 2, PSA 77.24, QED 0.79
Compound (SMILES): Nc1ncc(-c2cnn(CC3CCNCC3)c2)c2c1C(=O)N(C1CCCCC1)CC2
InChIKey: ZOMQASFZVQEKHR-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ALK2 in human HeLa cells assessed as inhibition of SMAD1 phosphorylation
Measurement: IC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 408.55, ALogP 2.86, HBA 6, HBD 2, PSA 89.07, QED 0.81
Compound (SMILES): COc1cc(Nc2nc(CNCc3cccnc3)cc3c(-c4ccccc4)n[nH]c23)cc(OC)c1OC
InChIKey: KETNTKCUALKWED-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at wild type A1R (unknown origin) expressed in CHO-K1 cells assessed as inhibition of NECA reduced forskolin stimulated cAMP accumulation incubated for 30 mins
Measurement: IC50 = 12.02 nM (pChEMBL 7.920000076293945)
Descriptors: MW 496.57, ALogP 5.08, HBA 8, HBD 3, PSA 106.21, QED 0.25
Compound (SMILES): C[C@H](N1Cc2cc(-c3ccn4nc(N)c(C(=O)N[C@@H](CO)C5CC5)c4n3)cc(NS(C)(=O)=O)c2C1=O)C(F)(F)F
InChIKey: AWROBCBHWLXJPJ-GTNSWQLSSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate preincubated for 1 hr followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 581.58, ALogP 1.76, HBA 9, HBD 4, PSA 172.02, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(N/N=C/C=C/c3ccccc3)nc(Nc3ccccc3)n2)cc1
InChIKey: NYNICPYINLZJRU-LGFPMUJSSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA 12 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 486.56, ALogP 4.12, HBA 9, HBD 4, PSA 147.28, QED 0.2
Compound (SMILES): COc1ccccc1OCCNc1nc(N)nc(NCCc2c[nH]c3ccccc23)n1
InChIKey: XNPKKTJJUINFAT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cells incubated for 1 hr by microbeta plate reader analysis
Measurement: Ki = 428 nM (pChEMBL 6.369999885559082)
Descriptors: MW 419.49, ALogP 3.09, HBA 8, HBD 4, PSA 123, QED 0.29
Compound (SMILES): COc1cc(F)ccc1-c1cnc2sc(N3CCC(C)(N)CC3)nn12
InChIKey: KUQLTAUECPDOLQ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to human FLT3
Measurement: Kd = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 361.45, ALogP 2.92, HBA 7, HBD 1, PSA 68.68, QED 0.78
Compound (SMILES): O=C(NO)c1ccc(CN(C2CC2)S(=O)(=O)c2c(F)c(F)c(Cl)c(F)c2F)cc1
InChIKey: BQGMZZFRDVBPCD-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of recombinant full length HDAC11 (unknown origin) expressed in insect Sf9 cells by EMSA analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 452.81, ALogP 3.37, HBA 4, HBD 2, PSA 86.71, QED 0.23
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: YRVFAUCCQHZMRS-BDEWENLHSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R assessed as increase in ERK1/2 phosphorylation at Thr202/Tyr204 residues incubated for 20 mins by AlphaLISA assay
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 3281.68
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2ncc(Cl)c(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4O)n2)c1
InChIKey: HUFMEHAQXLWBMX-MUIFIZLQSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human TYK2 by FRET assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 418.84, ALogP 1.9, HBA 8, HBD 3, PSA 114.83, QED 0.61
Compound (SMILES): CCOc1ncc(-c2cccc(N(CC34CCC(c5noc(C(F)F)n5)(CC3)CC4)C(=O)C34CC(F)(C3)C4)c2)cn1
InChIKey: PYINNISTIKTCGH-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of recombinant CYP2C19 (unknown origin) using fluorogenic substrate preincubated for 15 min followed by NADPH addition measured after 2 hrs by fluorescence method
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 567.61, ALogP 6.38, HBA 7, HBD 0, PSA 94.24, QED 0.3
Compound (SMILES): Nc1nc(NCCCCN2CCN(c3ccccc3)CC2)nc(NCCc2c[nH]c3ccccc23)n1
InChIKey: ZIFFFWPXBIDEFZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cells incubated for 1 hr by microbeta plate reader analysis
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 485.64, ALogP 3.6, HBA 8, HBD 4, PSA 111.02, QED 0.24
Compound (SMILES): Nc1ncc(-c2cnn(C3CCCC3)c2)c2c1C(=O)N(C1CCCCC1)CC2
InChIKey: RZYYJEYQNNJBMD-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ALK2 in human HeLa cells assessed as inhibition of SMAD1 phosphorylation
Measurement: IC50 = 2474 nM (pChEMBL 5.610000133514404)
Descriptors: MW 379.51, ALogP 3.97, HBA 5, HBD 1, PSA 77.04, QED 0.88
Compound (SMILES): C[C@H](NC(=O)c1c(Cc2cccc(C(F)(F)F)c2)sc2c1CCOC2)c1ccc(C(=O)O)cc1
InChIKey: AZQWPLHVNKYOAS-AWEZNQCLSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Antagonist activity at human EP2 receptor transfected in CHO/Galpha16 cells preincubated for 15 mins followed by PGE2 addition by calcium flux assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 489.52, ALogP 5.62, HBA 4, HBD 2, PSA 75.63, QED 0.47
Compound (SMILES): O=C(Nc1ccc(CCN2CCOCC2)cc1)c1nn(-c2ccc(Cl)cc2)c(=O)c2ccccc12
InChIKey: XFURMSAITSZFAY-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp-mediated multidrug resistance in human K562/A02 cells assessed as potentiation of adriamycin-induced cytotoxicity at 0.31 uM by measuring adriamycin IC50 after 48 hrs by MTT assay
Measurement: IC50 = 6620 nM (pChEMBL 5.179999828338623)
Descriptors: MW 488.98, ALogP 4.17, HBA 6, HBD 1, PSA 76.46, QED 0.44
Compound (SMILES): CCC(=O)Nc1cc(NC2CCN(C(C)C)CC2)c2cc(OC)c(OCCCN3CCCC3)cc2n1
InChIKey: FGAGTVKUPJXOMV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of human GLP (982 to 1266 residues) using H3 peptide substrate preincubated for 5 mins followed by SAM addition measured after 10 mins by SAHH-coupled biochemical assay
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 497.68, ALogP 4.74, HBA 7, HBD 2, PSA 78.96, QED 0.43
Compound (SMILES): N#Cc1cccc([C@@H](NCC2CC2)c2ccc(F)c(NC(=O)c3cc(C(F)(F)F)nn3-c3cccc(CN)c3)c2)c1
InChIKey: UXNXMBYCBRBRFD-MUUNZHRXSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of endogenous human plasma kallikrein using Z-Phe-Arg-AMC.HCl as substrate measured after 5 mins by microplate reader analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 562.57, ALogP 5.7, HBA 6, HBD 3, PSA 108.76, QED 0.23
Compound (SMILES): CCn1cc(-c2cc(Oc3ccc(-c4cnc(NC(C)C)[nH]c4=O)nc3C)ccn2)cn1
InChIKey: UECQTNRFEUFIHT-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of N-terminal GST-tagged PDGFRbeta (unknown origin) (557 to 1106 residues) measured by spectrophotometric analysis
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 431.5, ALogP 4.03, HBA 8, HBD 2, PSA 110.61, QED 0.45
Compound (SMILES): COc1cc(C(=O)c2csc(-c3ccc(NC(=O)CCCCC(=O)NO)cc3)n2)cc(OC)c1OC
InChIKey: KMTQIUYZKFIUIV-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of full length N-terminal GST-tagged human recombinant HDAC7 (501 to 952 residues) expressed in Baculovirus system using Ac-Leu-Gly-Lys (Ac)-AMC as substrate pretreated for 5 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 = 35700 nM (pChEMBL 4.449999809265137)
Descriptors: MW 513.57, ALogP 4.07, HBA 9, HBD 3, PSA 136.08, QED 0.14
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCNCC3)cc2)ncc1Cl
InChIKey: FCLOIQHNUARDSR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) in presence of K10 tracer by NanoBRET TE assay
Measurement: EC50 = 759 nM (pChEMBL 6.119999885559082)
Descriptors: MW 437.94, ALogP 3.39, HBA 7, HBD 4, PSA 94.21, QED 0.47
Compound (SMILES): O=C1OC(c2ccccc2)(c2ccccc2O)CC(O)=C1Sc1ccccc1Cl
InChIKey: ARSBHTFMIZULEW-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of LDHB (unknown origin)
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 424.91, ALogP 5.8, HBA 5, HBD 2, PSA 66.76, QED 0.52
Compound (SMILES): CCNNC(=O)c1ccc(CN2c3ccccc3C=Cc3ccc(C(F)(F)F)cc32)cc1
InChIKey: SDXHHGXXWKNKOD-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 437.47, ALogP 5.78, HBA 3, HBD 2, PSA 44.37, QED 0.5
Compound (SMILES): COc1ccc(C#N)c(Nc2ccc3[nH]nc(-c4ccncc4)c3c2)c1
InChIKey: JCKGQIGGDMBIJK-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of pcDNA5FRT-TO-GFP fused - LRRK2 G2019S mutant (unknown origin) transfected in HEK293 cells incubated for 24 hrs by ELISA
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 341.37, ALogP 4.25, HBA 5, HBD 2, PSA 86.62, QED 0.58
Compound (SMILES): O=C(NO)c1ccc(CC(=O)N2CCC(N3CC(c4ccccc4)(c4ccccc4)C3=O)CC2)cc1
InChIKey: UCTKXNQZFUSLQQ-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of recombinant human N-terminal FLAG tagged HDAC10 expressed in baculovirus infected Sf9 insect cells using fluorogenic substrate measured after 30 mins by fluorescence plate reader analysis
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 483.57, ALogP 3.17, HBA 4, HBD 2, PSA 89.95, QED 0.32
Compound (SMILES): C=CC(=O)N[C@H]1CCOC[C@H]1Nc1n[nH]c2ccc(O[C@H](C)c3c(Cl)cncc3Cl)cc12
InChIKey: WXBJBEZSKZQYJD-ZUSMLRIVSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown orgin) using Tyr 04 peptide as substrate incubated for 1 hr in presence of 75 uM ATP by FRET based Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 476.36, ALogP 4.28, HBA 6, HBD 3, PSA 101.16, QED 0.44
Compound (SMILES): Cc1nc(-c2cnc(N3CCCCC3)[nH]c2=O)ccc1Oc1ccnc(-c2cnn(C)c2)c1
InChIKey: UHWRZSFKINYFKS-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of N-terminal GST-tagged PDGFRbeta (unknown origin) (557 to 1106 residues) measured by spectrophotometric analysis
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 443.51, ALogP 3.72, HBA 8, HBD 1, PSA 101.82, QED 0.5
Compound (SMILES): CN(C)C1CCC(CCN(CCCc2c[nH]c3ccccc23)CCC2CCCCCC2)CC1
InChIKey: SDHJEPJJARZDKU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 1 to 30 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 8573 nM (pChEMBL 5.070000171661377)
Descriptors: MW 451.74, ALogP 7.27, HBA 2, HBD 1, PSA 22.27, QED 0.36
Compound (SMILES): O=C(Nc1ccc(-c2nc(-c3ccc(Cl)cc3)no2)cc1)C1CC(=O)N(Cc2cccnc2)C1
InChIKey: AACZENBYYTUWJZ-UHFFFAOYSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Negative allosteric modulation of human RXFP3 receptor expressed in CHO-K1 cell membrane assessed as inhibition of relaxin-3-induced stimulation of [35S]GTPgammaS binding followed by relaxin-3 addition and measured after 1 hr
Measurement: IC50 = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 473.92, ALogP 4.44, HBA 6, HBD 1, PSA 101.22, QED 0.44
Compound (SMILES): COc1cc(/C=C/c2cc(/C=C/c3ccc(O)c(OC)c3)n(-c3ccc([N+](=O)[O-])cc3)n2)ccc1O
InChIKey: WJZQXHVGEHXCJZ-FCXRPNKRSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of tau (unknown origin) transfected in human H4 cells incubated for 20 to 24 hrs by LPECL assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 485.5, ALogP 5.55, HBA 8, HBD 2, PSA 119.88, QED 0.25
Compound (SMILES): O=C(Nc1ccc(O)c(NS(=O)(=O)c2ccc(F)cc2)c1)c1ccc(-c2ccccc2)cc1
InChIKey: GPXQUPCJIJBXHJ-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of cGAMP-induced STING HAQ mutant transfected in human THP1-Blue ISG cells preincubated with compound for 6 hrs followed by cGAMP addition and measured after 18 hrs by QUANTI-Blue based microplate reader analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 462.5, ALogP 5.25, HBA 4, HBD 3, PSA 95.5, QED 0.27
Compound (SMILES): FC(F)(F)c1cccc(Nc2nc(Nc3cccc(-c4ccsc4)c3)ncc2Cl)c1
InChIKey: OSDVAFDKKPSJHP-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant Cathepsin L using Z-Leu-Arg-AMC as substrate pretreated for 60 mins followed by substrate addition and incubated for 30 mins by microplate reader assay
Measurement: IC50 = 4130 nM (pChEMBL 5.380000114440918)
Descriptors: MW 446.89, ALogP 7.36, HBA 5, HBD 2, PSA 49.84, QED 0.34
Compound (SMILES): CCCC[Si](C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21
InChIKey: BBYGIAIRAKLQEV-QZTJIDSGSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at recombinant human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 15 mins followed by forskolin stimulation and measured after 15 mins by HTRF assay
Measurement: EC50 = 65.14 nM (pChEMBL 7.190000057220459)
Descriptors: MW 358.6
Compound (SMILES): CC(=O)Nc1ccc(-c2ccc(NC[C@@H]3CC34CCN(CC3CCOCC3)CC4)nn2)cc1
InChIKey: ZIJBOKSMUUIGCK-QFIPXVFZSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using cocktail of isoform-specific probe substrate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 449.6, ALogP 4.04, HBA 6, HBD 2, PSA 79.38, QED 0.66
Compound (SMILES): CC1(NCc2ccc(C(=O)NCc3ccc(/C=C/C(=O)NO)cc3)cc2)CCN(c2cnc(-c3cccc(Cl)c3Cl)c(N)n2)CC1
InChIKey: CJJLAWVMRURPRM-SDNWHVSQSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length recombinant his-tagged human HDAC2 using Ac-LeuGlyLys (Ac) AMC substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 660.61, ALogP 5.63, HBA 8, HBD 5, PSA 145.5, QED 0.08
Compound (SMILES): CSc1ccc(C(Nc2ccccn2)c2c(C)[nH]c3ccccc23)cc1
InChIKey: BULDSMXGVHSVEQ-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Displacement of fluorescent-labeled BID-BH3 peptide from His-tagged human BFL-1 (1 to 151 residues) expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant by fluorescence polarization-based competitive binding assay
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 359.5, ALogP 5.79, HBA 3, HBD 2, PSA 40.71, QED 0.44
Compound (SMILES): CC(=O)Nc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(C#N)c2)ccn1
InChIKey: KYMVFHAFTDDWKW-NRFANRHFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) incubated for 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 366.47, ALogP 3.72, HBA 5, HBD 2, PSA 101.03, QED 0.78