lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(CC4CC(=O)N(c5ccc(C(F)(F)F)cc5)C4)c3)nc2n(CC)c1=O
InChIKey: VTWJQIYQJKMCSP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine receptor A1 expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 529.52, ALogP 3.25, HBA 8, HBD 1, PSA 110.81, QED 0.4
Compound (SMILES): COc1cc(/C=C/C(=O)Nc2ccccc2)ccc1OCCCCCCCCCCN1CCCCC1
InChIKey: YJOPXKGZSGOMKN-XUTLUUPISA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of butyrylcholinesterase (unknown origin) using butyrylthiocholine iodide as substrate after 25 mins by Ellmann method
Measurement: IC50 = 4840 nM (pChEMBL 5.320000171661377)
Descriptors: MW 492.7, ALogP 7.33, HBA 4, HBD 1, PSA 50.8, QED 0.2
Compound (SMILES): CC(c1cc2cc(-c3cnn(C)c3)cnc2cc1F)n1nnc2ncc(-c3cnn(CCO)c3)nc21
InChIKey: VLBZFDFQVGAJSP-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using TK substrate-biotin peptide as substrate preincubated for 5 to 10 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: IC50 = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 484.5, ALogP 2.77, HBA 11, HBD 1, PSA 125.25, QED 0.38
Compound (SMILES): CC(=O)/C(=C\c1ccc(O)cc1)C(=O)NCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: VFALUAYQSAEKSX-HKOYGPOVSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 1 min interval for 3 mins by Ellmans method
Measurement: IC50 = 4770 nM (pChEMBL 5.320000171661377)
Descriptors: MW 457.57, ALogP 4.8, HBA 5, HBD 3, PSA 91.32, QED 0.19
Compound (SMILES): CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(/C=C/c4ccccc4Cl)oc23)[C@H](O)C1
InChIKey: GBRGVCGOKJCFLO-WZHKBMRHSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) using YSPTSPSYSPTSPSYSPTSPKKK as substrate after 30 mins in presence of [33P]-gamma-ATP by filter binding assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 427.88, ALogP 3.81, HBA 6, HBD 3, PSA 94.14, QED 0.59
Compound (SMILES): CC(=O)NCC1Cc2ccccc2N(c2ccccc2)C1
InChIKey: AOXKKYWKHVTVPY-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]-Iodomelatonin from human MT1 receptor expressed in CHO cell membranes after 120 mins by filter binding method
Measurement: Ki = 1.58 nM (pChEMBL 8.800000190734863)
Descriptors: MW 280.37, ALogP 3.13, HBA 2, HBD 1, PSA 32.34, QED 0.94
Compound (SMILES): Nc1ncc(-c2ccc(C3(c4noc(N5CCCCC5)n4)CCC3)cc2)cn1
InChIKey: ZGYKDZRNHTZJKX-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in calcimycin-stimulated human whole blood assessed as reduction in LTB4 production pretreated for 15 mins followed by calcimycin addition after 30 mins by ELISA
Measurement: IC50 = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 376.46, ALogP 3.57, HBA 7, HBD 1, PSA 93.96, QED 0.74
Compound (SMILES): CCC(C)[C@H]1CNC(=N)N1CCc1cccnc1
InChIKey: XALZLQWBCKCGBZ-GLGOKHISSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK cell membranes after 2 hrs
Measurement: Ki = 863 nM (pChEMBL 6.059999942779541)
Descriptors: MW 246.36, ALogP 1.88, HBA 2, HBD 2, PSA 52.01, QED 0.83
Compound (SMILES): NS(=O)(=O)c1nnc(/N=C/c2ccc(/C=N/c3nnc(S(N)(=O)=O)s3)o2)s1
InChIKey: AIKDTGLXMHXRBM-NPJRDEIVSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 10 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 448.49, ALogP -0.22, HBA 13, HBD 2, PSA 209.74, QED 0.48
Compound (SMILES): CCCCNc1nc(N)nc(C)c1CCCCO
InChIKey: TWXDNVYKWGTDNY-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK293 cells co-expressing secreted alkaline phosphatase assessed as induction of NF-kappaB/AP-1 promoter activity by measuring increase in secreted alkaline phosphatase level by spectrophotometric method
Measurement: EC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 252.36, ALogP 1.89, HBA 5, HBD 3, PSA 84.06, QED 0.62
Compound (SMILES): C[C@@H]1c2nnn(-c3cnccn3)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl
InChIKey: DUWZDSOVDZWSMF-SNVBAGLBSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Radioligand Binding Assay: human or rat P2X7-1321 N1 cells were collected and frozen @−80° C. On the day of the experiment, cell membrane preparations were made according to standard published methods. The total assay volume was 100 μl: 10 μl compound (10×)+(b) 40 μl tracer (2.5×)+50 μl membrane (2×). The tracer used for the assay was tritiated A-804598. The compound can be prepared as described in the literature. (Donnelly-Roberts, D. Neuropharmacology 2009, 56 (1), 223-229.) Compounds, tracer and membranes were incubated for 1 hour @ 4° C. The assay was terminated by filtration (GF/B filters pre-soaked with 0.3% PEI) and washed with washing buffer (Tris-HCl 50 mM).
Measurement: Ki = 13182.6 nM (pChEMBL 4.880000114440918)
Descriptors: MW 422.8, ALogP 3.49, HBA 6, HBD 0, PSA 76.8, QED 0.63
Compound (SMILES): CCc1nc2ccc(N3CCN(Cc4ncon4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1
InChIKey: QDBOUKWVJFPGGY-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of glycosylated human ATX using LPC 16:0 as substrate after 30 mins by luminescence assay
Measurement: IC50 = 1708 nM (pChEMBL 5.769999980926514)
Descriptors: MW 518.62, ALogP 4.63, HBA 10, HBD 0, PSA 78.83, QED 0.31
Compound (SMILES): COCCN1CCc2[nH]c(-c3ccnc(Nc4ccnn4C)n3)cc2C1=O
InChIKey: HKLUILZKCLFHGM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 in human A375 cells harboring BRAF V600E mutant assessed as decrease in phosphorylated RSK levels
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 367.41, ALogP 1.59, HBA 7, HBD 2, PSA 100.96, QED 0.69
Compound (SMILES): COC(=O)CCN1CCN(c2ccc3c(c2)[C@H]2C[C@H]3CCN2C(=O)OCc2ccccc2)CC1
InChIKey: LAVQACXXVUWGDP-PXDATVDWSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-ditolylguanidine from sigma2 receptor in rat PC12 cells in presence of (+)-pentazocine by PDSP assay
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 463.58, ALogP 3.94, HBA 6, HBD 0, PSA 62.32, QED 0.6
Compound (SMILES): CC(=O)N1CCN(c2cc(-c3cc(Cl)c4c(N)ncnn34)ccc2C#N)C(=O)C1(C)C
InChIKey: XHYZQSCPMBJYIL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human whole blood assessed as reduction in anti-IgD-mediated B-cell activation by measuring decrease in CD19+ cells expressing CD69 preincubated for 1 hr followed by IgD activation measured after overnight incubation
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 437.89, ALogP 2.48, HBA 7, HBD 1, PSA 120.62, QED 0.66
Compound (SMILES): O=C1/C(=C\c2cccc(OCc3ccccc3)c2)C(C(F)(F)F)=NN1c1ccccc1
InChIKey: RKYTYINORAMZFG-QNGOZBTKSA-N
Target: LgtC (SINGLE PROTEIN), Neisseria meningitidis
UniProt: Q93EK7
Assay: Inhibition of recombinant Neisseria meningitidis glycosyltransferase LgtC using UDP-Gal/lactose as substrate preincubated for 20 mins with UDP-Gal followed by lactose addition measured after 20 mins in presence of MnCl2 by malachite green dye based colorimetric assay
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 422.41, ALogP 5.61, HBA 3, HBD 0, PSA 41.9, QED 0.5
Compound (SMILES): CCOc1cccc(CC[N+](C)(C)C)c1.O=C[O-]
InChIKey: XACHRNHFPGETBF-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methyl-scopolamine bromide from human recombinant muscarinic M2 receptor expressed in HEK293T cell membranes after 1 hr by liquid scintillation counting method
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 208.32, ALogP 2.33, HBA 1, HBD 0, PSA 9.23, QED 0.67
Compound (SMILES): Cc1ccc2ncc(C#N)c(N3CCC(Oc4ccc(C)nc4)CC3)c2c1
InChIKey: WPUOMORMXSFROV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 2951.21 nM (pChEMBL 5.53000020980835)
Descriptors: MW 358.44, ALogP 4.17, HBA 5, HBD 0, PSA 62.04, QED 0.7
Compound (SMILES): CC(C)c1cc(COc2cc(C(=O)N3CCC[C@@H](N)C3)nn2-c2ccc(C#N)cc2)on1
InChIKey: BJSRQDGDIQBTCP-QGZVFWFLSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant N-terminal truncated LSD1 (151 to 852 residues) expressed in Escherichia coli using Histone H3(1 to 21)K4(Me1) biotin peptide as substrate incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 434.5, ALogP 3, HBA 8, HBD 1, PSA 123.2, QED 0.63
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCN(c3cccc4sccc34)CC1)CCC=C2.Cl
InChIKey: ZUPJZYNGLKKNEJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at 5-HT1A receptor (unknown origin) after 60 mins by Ultra lance cAMP assay
Measurement: EC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 406.56, ALogP 3.55, HBA 6, HBD 0, PSA 41.37, QED 0.66
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1ccccn1
InChIKey: ZGILJALUHGUACQ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of wild type KIT (unknown origin) using biotinylated poly-Glu-Tyr as substrate preincubated for 30 mins followed by substrate addition in presence of ATP by TR-FRET assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 492.55, ALogP 4.81, HBA 4, HBD 1, PSA 48.47, QED 0.53
Compound (SMILES): Cc1cc(COc2cc(C(=O)N3CC[C@H](N)C3)nn2-c2ccc(C#N)cc2)on1
InChIKey: XQFOPSURNDIXFL-HNNXBMFYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant N-terminal truncated LSD1 (151 to 852 residues) expressed in Escherichia coli using Histone H3(1 to 21)K4(Me1) biotin peptide as substrate incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 392.42, ALogP 1.79, HBA 8, HBD 1, PSA 123.2, QED 0.7
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: BNEQXWPPPCRXNW-QPLNMOKZSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human V1b receptor expressed in CHO cells assessed as calcium mobilization measured after 30 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 1006.22
Compound (SMILES): CCc1cc(-c2ccc(F)cc2)c(C2CC2)cc1CN1CC2(CC(N3CCC(C)(C(=O)O)CC3)=NO2)C1
InChIKey: OMOIAWJJTSOFKJ-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Antagonist activity at human SSTR5 expressed in CHO cells assessed as inhibition of SST14-induced forskolin-stimulated intracellular cAMP level incubated for 15 mins followed by forskolin stimulation for 30 mins by HTRF assay
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 505.63, ALogP 5.41, HBA 5, HBD 1, PSA 65.37, QED 0.57
Compound (SMILES): CCOC(=O)[C@@]12CCCCC/C=C\1N(Cc1cccc3ccccc13)C(=O)[C@H]2CC(=O)N1CCN(C(=O)c2ccco2)CC1
InChIKey: FDSBKDBYCLRKTL-AGCJQPHOSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of GLUT1-mediated glucose uptake in human A549 cells assessed as reduction in ATP synthesis up to 30 mins in presence of mitochondrial function blocker antimycin A
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 597.71, ALogP 5.16, HBA 6, HBD 0, PSA 100.37, QED 0.35
Compound (SMILES): N#Cc1c(N=Cc2cccnc2)c(C(=O)Nc2ccc(Cl)cc2)n2c1CCC2
InChIKey: GEHHXAYNLIDWML-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 assessed as reduction in PGH2 formation by measuring PGF2alpha by colorimetric assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 389.85, ALogP 4.36, HBA 5, HBD 1, PSA 83.07, QED 0.67
Compound (SMILES): O=S(=O)(Nc1ccncn1)c1cc(Cl)c(NCC23CCCN2CCC3)cc1F
InChIKey: IATOIMGOUCQDRU-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of 50% inactivated human Nav1.7alpha expressed in HEK293 cells at holding potential of -60 mV incubated for 5 mins measured at 10 secs interval by PatchXpress electrophysiology assay
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 425.92, ALogP 3.11, HBA 6, HBD 2, PSA 87.22, QED 0.74
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1Cl)c1nc2cccc(Cl)c2c(=O)n1-c1cc[nH]n1
InChIKey: JSEUAWBEBRLEJF-ZETCQYMHSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human PI3K p110beta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2/ATP as substrate after 30 mins by TR-FRET assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 432.28, ALogP 2.54, HBA 9, HBD 4, PSA 153.42, QED 0.38
Compound (SMILES): Cc1cc([C@H]2CN(Cc3c(C)cccc3F)C[C@@H]2N(C)C)ccc1C(=O)NCCC1CCCN1C
InChIKey: FDYMKJGORWBLGZ-ZRLNXTAHSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of pyrrolidine inhibitor-based oregon-green probe binding to GST-tagged EED (unknown origin) after 1 hr by LanthaScreen TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 480.67, ALogP 4.19, HBA 4, HBD 1, PSA 38.82, QED 0.62
Compound (SMILES): c1ccc2c(c1)CN[C@@H](CN(CCCCNCC1CCOCC1)[C@H]1CCCc3cccnc31)C2
InChIKey: UWRHBQJVXGUUAS-IZLXSDGUSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 expressed in microsomes of insect cells using AMMC as substrate preincubated for 30 mins followed by NADP addition after 45 mins by fluorescence analysis
Measurement: IC50 = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 462.68, ALogP 4.27, HBA 5, HBD 2, PSA 49.42, QED 0.52
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(N)=O
InChIKey: SYLVGCUVNFAQGW-FBBJYXRJSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells assessed as induction of cAMP accumulation after 2 hrs by alpha screen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 870.79, ALogP 2.92, HBA 6, HBD 7, PSA 212.6, QED 0.04
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCN(c3nsc4ccccc34)CC1)CCCC2F
InChIKey: KQBMPESAVRFKMZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor (unknown origin) after 60 mins by Ultra lance cAMP assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 427.55, ALogP 3.33, HBA 7, HBD 0, PSA 54.26, QED 0.64
Compound (SMILES): COc1ccc(Nc2nnc(SCc3c(F)cccc3F)n2-c2ccc(F)cc2)cc1OC
InChIKey: ABQUGNJECWNJQN-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 transfected in HEK293 cells assessed as cAMP accumulation after overnight incubation by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 472.49, ALogP 5.74, HBA 7, HBD 1, PSA 61.2, QED 0.33
Compound (SMILES): CCCc1onc(-c2ccc(Cl)cc2)c1COc1ccc(CCC(=O)O)c(C)c1C
InChIKey: YLACRZYZTBLINO-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 expressed in CHO-K1 cells assessed as increase in intracellular calcium flux by DiscoveRx PathHunter beta-arrestin assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 427.93, ALogP 6.16, HBA 4, HBD 1, PSA 72.56, QED 0.44
Compound (SMILES): N=C(N)N1CCC(C23CC4CC(CC(C4)C2)C3)CC1
InChIKey: SSQDLYPIWFQMPM-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus (A/Udorn/307/1972(H3N2))
UniProt: P0DOF8
Assay: Inhibition of Influenza A virus A/Udorn/72 amantadine-resistant M2 proton channel V27A mutant expressed in Xenopus laevis oocytes at pH 5.5 after 2 mins at -20 mV holding potential by two-electrode voltage clamp assay relative to control
Measurement: IC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 261.41, ALogP 2.81, HBA 1, HBD 2, PSA 53.11, QED 0.56
Compound (SMILES): O=C(O)CCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccccc1
InChIKey: KWWUGVCSFKNBOZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of human GAL4-fused PPARdelta LBD expressed in African green monkey COS7 cells co-expressing 5Gal4 pGL3 TK Luc after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 1912 nM (pChEMBL 5.71999979019165)
Descriptors: MW 363.82, ALogP 3.55, HBA 4, HBD 1, PSA 76.37, QED 0.75
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCC2CCCC3(C2)OCCO3)cc1F
InChIKey: KMTIXSIYMVUSCD-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 inactivated state form expressed in HEK293 cells at -60 mV holding potential by by automated patch clamp electrophysiology assay
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 461.97, ALogP 4.08, HBA 7, HBD 2, PSA 89.55, QED 0.67
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NCc2ccc(SC(F)(F)F)cc2)cc1
InChIKey: MFYGHPJRKUWMLB-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using PHOME as substrate preincubated for 30 mins followed by substrate addition measured for 30 mins by fluorescence photometric method
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 367.44, ALogP 5.53, HBA 2, HBD 1, PSA 29.1, QED 0.72
Compound (SMILES): [O-][S+](Cc1cccs1)C(c1ccccc1)c1ccc(Br)cc1
InChIKey: HPPPHPZJRWQZID-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of re-uptake of [3H]-dopamine at human DAT expressed in HEK293 cells preincubated for 5 mins followed by [3H]-dopamine addition measured after 1 min by liquid scintillation counting
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 391.36, ALogP 5.55, HBA 2, HBD 0, PSA 23.06, QED 0.52
Compound (SMILES): COc1ccc(CCc2cc3nc(-c4c(C)noc4C)ccc3n2CCN2CCOCC2)cc1
InChIKey: HHMYGKFULLRKST-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 460.58, ALogP 4.43, HBA 7, HBD 0, PSA 65.55, QED 0.39
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(N[C@@H](CO)c4ccccc4)cnc3-c3cc(F)c(F)cc3O)cc12
InChIKey: CNKVGRHQVUWEFQ-VWLOTQADSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human FGFR1 using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 472.5, ALogP 5.73, HBA 5, HBD 4, PSA 94.06, QED 0.25
Compound (SMILES): O=[N+]([O-])c1ccc(COc2cc3c(cc2OCc2ccc([N+](=O)[O-])cc2)OC2(C=C3)CCOCC2)cc1
InChIKey: LHTNFHWDTHQECR-UHFFFAOYSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 expressed in HEK293 cells assessed as induction of NF-kB activation-mediated SEAP production after 24 hrs by HTS assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 504.5, ALogP 5.62, HBA 8, HBD 0, PSA 123.2, QED 0.29
Compound (SMILES): COc1ccc(-c2nnc(-c3ccc4nc(-c5c(C)cc(CC(C)(C)C(=O)O)cc5C)[nH]c4c3)o2)cc1
InChIKey: JMHFOGLVAUTEJQ-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant human His6-tagged DGAT1 expressed in Sf9 insect cell membranes assessed as inhibition of triglyceride formation using diolein/oleyl-CoA as substrate after 30 mins by LC/MS/MS analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 496.57, ALogP 6.23, HBA 6, HBD 2, PSA 114.13, QED 0.27
Compound (SMILES): CC(=O)c1cccc(-c2nnnn2CCN2CCC(Cc3ccccc3)CC2)c1
InChIKey: DWFZYLFXZNEFKG-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of re-uptake of [3H]-NE at human NET expressed in HEK293 cells by liquid scintillation counting
Measurement: IC50 = 3080 nM (pChEMBL 5.510000228881836)
Descriptors: MW 389.5, ALogP 3.5, HBA 6, HBD 0, PSA 63.91, QED 0.58
Compound (SMILES): COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)/C=C/c1ccc(O)c2oc(-c3ccc(O)c(O)c3)cc12
InChIKey: CTUBAJVIHHHAGU-YVWYTEFXSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: The antioxidant activity of the synthesized benzofuran amidated derivative is evaluated by DPPH free radical scavenging experiment.: 12.1 Preparation of Reagents and Standard Solutions(1) Preparation of DPPH solution: accurately weigh the appropriate amount of DPPH, add MeOH and perform ultrasonic dissolution to prepare 10 mM stock solution, and store at −20° C. Dilute to 0.1 mM with MeOH before the experiment and store in the dark;(2) Preparation of the test drug: accurately weigh the appropriate amount of the test drug, dissolve it in MeOH to prepare a 10 m stock solution, and store at −20° C. in the dark. Use MeOH to dilute to different concentrations (0-100 mM) before the experiment.12.2 Steps(1) Add 100 μL of different concentrations of the sample solution to be tested onto a 96-well plate, add 100 μL of 0.1 mM DPPH, and use the same volume of MeOH as a blank control and Quercetin as a positive control; After shaking for 1 min at 37° C. on a microplate reader, place it in the dark for 30 min, and set up 3 replicate wells in parallel.(2) The absorbance is recorded with a microplate reader at a wavelength of 517 nm. Data processing: Data is processed by using Excel analysis and half-inhibitory concentration (IC50) is calculated by using GraphPad Prism 6.0.2.(3) As shown in Table 2, most of the aryl benzofuran derivatives have obvious antioxidant effects, and based on their structure it can be inferred that the phenolic hydroxy groups have an important influence on their ability to scavenge free radicals.
Measurement: IC50 = 12370 nM (pChEMBL 4.909999847412109)
Descriptors: MW 512.52, ALogP 4.61, HBA 7, HBD 5, PSA 145.02, QED 0.12
Compound (SMILES): O[C@H]1CC[C@H](Nc2ccc(-c3ccn4c(CC5CC5)nnc4c3Cl)cc2Cl)CC1
InChIKey: SOTRPBHTXCSDMF-WKILWMFISA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human metabotropic glutamate receptor 2 expressed in CHOK1 cell membranes assessed as increase in glutamate-induced [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 30 mins by Topcount scintillation counting method
Measurement: EC50 = 33.11 nM (pChEMBL 7.480000019073486)
Descriptors: MW 431.37, ALogP 5.37, HBA 5, HBD 2, PSA 62.45, QED 0.57
Compound (SMILES): CCCCn1c(=O)n(CC(=O)NC(C)(C)C)c(=O)c2cccc(C)c21
InChIKey: QICGHZQHKJMOGM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2 receptor (unknown origin) expressed in CHO cells co-expressing G-alpha16 incubated for 24 hrs by fluo-4 AM dye based whole-cell calcium mobilization assay
Measurement: EC50 = 38.22 nM (pChEMBL 7.420000076293945)
Descriptors: MW 345.44, ALogP 2.19, HBA 5, HBD 1, PSA 73.1, QED 0.9
Compound (SMILES): CC(=O)CC(=O)NCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: HUGLDRAQSWTPDW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 1 min interval for 3 mins by Ellman's method
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 353.47, ALogP 3.4, HBA 4, HBD 2, PSA 71.09, QED 0.56
Compound (SMILES): C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)[C@@H](CCCC)CCC(O)(c4ccc(O)cc4)c4ccc(O)cc4)CC[C@@H]23)C[C@H]1O
InChIKey: JKSPLSYCZOMXFA-LZSZEOTFSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity at human vitamin D receptor expressed in HEK293 cells assessed as inhibition of 1,25D3-induced transactivation after 16 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 628.89, ALogP 8.7, HBA 5, HBD 5, PSA 101.15, QED 0.16
Compound (SMILES): N#C/C=C/[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccc([N+](=O)[O-])cc1
InChIKey: NBEKUGPYIHFGOY-PWLQFARKSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of recombinant Trypanosoma brucei rhodesiense rhodesain expressed in Pichia pastoris using Cbz-Phe-Arg-AMC as substrate after 30 min by fluorescence assay
Measurement: Ki = 1743 nM (pChEMBL 5.760000228881836)
Descriptors: MW 512.57, ALogP 4.63, HBA 6, HBD 2, PSA 134.36, QED 0.21
Compound (SMILES): Brc1cccc(-c2nn3c(Cn4cnc5ccccc54)nnc3s2)c1
InChIKey: JXWQZXCIVDBCOA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of N-terminal 6His-tagged human DOT1L (1 to 416 residues) expressed in Escherichia coli BL21(DE3) at preincubated for 15 mins followed by [3H]-SAM addition measured after 120 mins by radioactive methylation assay
Measurement: IC50 = 4090 nM (pChEMBL 5.389999866485596)
Descriptors: MW 411.29, ALogP 4.01, HBA 7, HBD 0, PSA 60.9, QED 0.45
Compound (SMILES): COCCN1CCc2[nH]c(-c3ccnc(NC4CCOCC4)n3)cc2C1=O
InChIKey: LYRLKFUHEVBCHD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 in human A375 cells harboring BRAF V600E mutant assessed as decrease in phosphorylated RSK levels
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 371.44, ALogP 1.71, HBA 6, HBD 2, PSA 92.37, QED 0.8
Compound (SMILES): NC(=O)c1cccc(NC(=O)/C=C\C(=O)N2CCC(c3ccc(F)cc3)CC2)c1
InChIKey: HIDGSHNRMYFZHS-HJWRWDBZSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Inhibition of recombinant human His6-tagged PARP14 catalytic/WWE domain (1459 to 1801 residues) expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 275.42 nM (pChEMBL 6.559999942779541)
Descriptors: MW 395.43, ALogP 2.83, HBA 3, HBD 2, PSA 92.5, QED 0.76
Compound (SMILES): N#C/N=C(\NCC12CC3CC(CC(C3)C1)C2)Nc1cccc2ncccc12
InChIKey: ZPOOFQOATBKNCG-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in LPS-stimulated human THP1 cells assessed as inhibition of LPS/BzATP-induced IL-1beta release preincubated for 30 mins followed by BzATP addition measured after 30 mins by ELISA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 359.48, ALogP 4.29, HBA 3, HBD 2, PSA 73.1, QED 0.49
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)Nc2ccc(I)cc2)c1
InChIKey: WMSZKIBSIKBOMZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 417.23, ALogP 2.58, HBA 3, HBD 3, PSA 101.29, QED 0.67
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC12CC3CC(CC(C3)C1)C2)CP(=O)(O)[C@@H](N)CCc1ccccc1
InChIKey: BUSBNAUESVLLQC-QLOXJZRISA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of ERAP2 (unknown origin) expressed in Hi5 cells by in vitro fluorimetric assay
Measurement: IC50 = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 565.69, ALogP 4.61, HBA 4, HBD 4, PSA 135.51, QED 0.26
Compound (SMILES): O=c1[nH]ccc2cc(F)c(NS(=O)(=O)c3ccc(N4CC[C@H](O)C4)s3)cc12
InChIKey: DSUZLJDXUJUTGI-NSHDSACASA-N
Target: Bifunctional purine biosynthesis protein ATIC (SINGLE PROTEIN), Homo sapiens
UniProt: P31939
Assay: Inhibition of AICARFT in human NCI-H460 cells assessed as increase in ZMP levels using low folate media after 16 hrs by LC-MS method
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 409.46, ALogP 2.1, HBA 6, HBD 3, PSA 102.5, QED 0.61
Compound (SMILES): O=C(NCCc1cccnc1)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F
InChIKey: XSLTVZFFDLTMDZ-UNMCSNQZSA-N
Target: Rhodopsin kinase GRK1 (SINGLE PROTEIN), Bos taurus
UniProt: P28327
Assay: Inhibition of bovine GRK1 (1 to 535 residues) after 5 mins after 5 mins in presence of ATP by phosphorimaging assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 477.54, ALogP 3.69, HBA 6, HBD 2, PSA 81.71, QED 0.52
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N(C)[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N(C)[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: NYPHFSVDECEUQK-IRLNSCPWSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC3R LBD expressed in HEK293 cell membranes incubated for 16 to 23 hrs in dark by scintillation proximity assay
Measurement: Ki = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 1695.06
Compound (SMILES): COc1cccc2nccc(Nc3cc(-c4cccc(C)n4)ncc3C)c12
InChIKey: WHJWATIXIXBXNQ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) expressed in SBE-bla HEK293T cells assessed as decrease in TGFbeta1-induced Smad2/3 phosphorylation by beta lactamase reporter gene assay
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 356.43, ALogP 5.06, HBA 5, HBD 1, PSA 59.93, QED 0.55
Compound (SMILES): COc1ccc(C(=O)NO)cc1OCc1ccc(Cl)cc1
InChIKey: MQHAQPRTLMGUHC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human full length C-terminal FLAG-tagged HDAC1 expressed in fall armyworm Sf9 cells using fluorogenic ZMAL as substrate after 90 mins by fluorimetric analysis
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 307.73, ALogP 3.05, HBA 4, HBD 2, PSA 67.79, QED 0.66
Compound (SMILES): Nc1cccc(CNC(=S)Nc2ccc(C(=O)Nc3ccccc3N)cc2)c1
InChIKey: NTQKBXORHTWVAT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 (1 to 482 residues) expressed in Baculovirus using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 391.5, ALogP 3.59, HBA 4, HBD 5, PSA 105.2, QED 0.34
Compound (SMILES): CC(=O)Nc1cccc(Nc2ccc3ncc(-c4cccc(Cl)c4)n3n2)c1
InChIKey: AINKQRBPBUTJRM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 377.84, ALogP 4.75, HBA 5, HBD 2, PSA 71.32, QED 0.54
Compound (SMILES): C[C@@H]1C(=O)N(c2ccc(C#N)c(Cl)c2)[C@@H](C)[C@H]1O
InChIKey: AUDMXKQQALSKPO-UBJUHAIHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human AR expressed in African green monkey COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 264.71, ALogP 1.94, HBA 3, HBD 1, PSA 64.33, QED 0.84
Compound (SMILES): CC[C@@H](C)[C@@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: PCXWJDDQHZSZOQ-UGXUDPGPSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of recombinant human matriptase (596 to 855 residues) expressed in Escherichia coli using Boc-Gln-Ala-ArgAMC as substrate measured for 1200 mins by fluorescence assay
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 697.91, ALogP 4.51, HBA 7, HBD 6, PSA 179.16, QED 0.04
Compound (SMILES): CCCc1ccc(COc2ccc3c(c2)CCC(CN2CC(C(=O)O)C2)=C3C)c(OC)n1
InChIKey: DLHNUNCVCFCEDO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO-K1 cells assessed as increase in S1P-stimulated calcium influx preincubated for 5 mins followed by S1P stimulation measured every 3 secs by fluorescence method
Measurement: EC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 436.55, ALogP 4.36, HBA 5, HBD 1, PSA 71.89, QED 0.63
Compound (SMILES): COc1ccc2c(n1)CCN(C(=O)C[C@H]1C[C@H](C(=O)O)C1)[C@H]2C(=O)Nc1cc(F)c2c(c1)CCC2(C)C
InChIKey: VBYHBAALBWKRHH-XVNUGVHUSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat (unknown origin) expressed in human Jurkat cells assessed as inhibition of transcriptional activity after overnight incubation by human IL-17 ROR response element driven-bright-glo luciferase reporter gene assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 509.58, ALogP 4.02, HBA 5, HBD 2, PSA 108.83, QED 0.61
Compound (SMILES): CCc1cccc(NC(=O)Nc2ccc(-c3ccnc4[nH]nc(C)c34)cc2)c1
InChIKey: MDFHFYALOAZVKP-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKIT (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 371.44, ALogP 5.14, HBA 3, HBD 3, PSA 82.7, QED 0.46
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccc(N)cc3)c2)[nH]1
InChIKey: ZTEDFSIIEDNHLZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of GST-His tagged human p38alpha expressed in Escherichia coli assessed as reduction in ATF2 phosphorylation measured after 60 mins by ELISA
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 391.48, ALogP 5.33, HBA 5, HBD 3, PSA 79.62, QED 0.32
Compound (SMILES): COc1ccc(C[C@H](NC(=O)c2cccc(=O)[nH]2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)cc1
InChIKey: SSVSAZRGBWOUOO-UXWDXCIHSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of LMP7 in human MOLT4 cell lysate after 1 hr by ELISA
Measurement: IC50 = 4810 nM (pChEMBL 5.320000171661377)
Descriptors: MW 503.56, ALogP 1.81, HBA 6, HBD 3, PSA 129.89, QED 0.34
Compound (SMILES): COc1ccc2occ(C(=O)Nc3cccc(Cl)c3)c(=O)c2c1
InChIKey: VSSZJFLPPDMKDF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using p-tyramine as substrate incubated for 15 mins by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 329.74, ALogP 3.71, HBA 4, HBD 1, PSA 68.54, QED 0.8
Compound (SMILES): O=c1[nH]c2ccccc2n1[C@H]1C[C@H](c2nnc(-c3ccncn3)n2-c2ccccc2Cl)C1
InChIKey: PXELYOPIRHQADC-SHTZXODSSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNKS2 (unknown origin) expressed in HEK293 cells assessed as inhibition of Wnt3a-induced Wnt/beta-catenin signaling after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 443.9, ALogP 4.14, HBA 7, HBD 1, PSA 94.28, QED 0.45
Compound (SMILES): CCOc1ccc(CCC(=O)c2c(O)cc(O)cc2O)cc1
InChIKey: AYIWUMYLJUWYIA-UHFFFAOYSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in HEK293 cells assessed as reduction in 2-deoxyglucose uptake pretreated for 10 mins followed by 2-deoxyglucose addition in presence of sodium buffer measured after 1 hr by resazurin dye based fluorescence assay
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 302.33, ALogP 3.02, HBA 5, HBD 3, PSA 86.99, QED 0.71
Compound (SMILES): N#Cc1ccc(N(CC(=O)N2CCC(CN)CC2)Cc2ccc(C(N)=O)cc2)cc1
InChIKey: SBBJJNPEXFTNDK-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal truncated human LSD1 (151 to 852 residues) expressed in Escherichia coli after 30 mins using histone H3(1-21)K4(Me1) biotin peptide as substrate by TR-FRET assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 405.5, ALogP 1.86, HBA 5, HBD 2, PSA 116.45, QED 0.73
Compound (SMILES): CCCCNc1nc(N)nc(C)c1CCCn1cccn1
InChIKey: GATWXZTYYMDZFK-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK293 cells co-expressing secreted alkaline phosphatase assessed as induction of NF-kappaB/AP-1 promoter activity by measuring increase in secreted alkaline phosphatase level by spectrophotometric method
Measurement: EC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 288.4, ALogP 2.41, HBA 6, HBD 2, PSA 81.65, QED 0.73
Compound (SMILES): Cn1c(C#N)ccc1-c1c(Cl)cc(O)cc1Cl
InChIKey: FNYOPUQWXDOSJG-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor expressed in African green monkey CV-1 cells after 17 hrs by ARE luciferase reporter gene assay
Measurement: EC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 267.12, ALogP 3.58, HBA 3, HBD 1, PSA 48.95, QED 0.86
Compound (SMILES): Cn1cnc(C[C@@H]2NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)CN(CCCc3ccccc3)C(=O)[C@H]3CCCN3C2=O)c1
InChIKey: LJAOCDVPHBKVRC-UFNCVGPKSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]-CXCL12 from human CXCR7 expressed in CHOK1 cell membranes after 2 hrs by scintillation counting method
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 943.12, ALogP 4.06, HBA 8, HBD 6, PSA 206.42, QED 0.11
Compound (SMILES): O=[N+]([O-])c1ccc(Nc2nc(-c3ccccc3)nc3ncccc23)cc1
InChIKey: GCKSHISDHZSEHC-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Activation of recombinant human ABCG2 ATPase activity expressed in baculovirus infected High five insect cell membranes after 20 mins by ascorbic acid ammonia molybdate reaction-based colorimetric method
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 343.35, ALogP 4.34, HBA 6, HBD 1, PSA 93.84, QED 0.44
Compound (SMILES): N#CC1=C(N)N(Cc2ccccc2)C(NCc2ccccc2)=C([N+](=O)[O-])C12c1ccccc1-c1nc3ccccc3nc12
InChIKey: HNDAZVJZHUACSG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of butyrylcholinesterase (unknown origin) using acetylthiocholine as substrate preincubated for 20 mins followed by substrate addition by Ellmans method
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 563.62, ALogP 5.34, HBA 8, HBD 2, PSA 134, QED 0.21
Compound (SMILES): Nc1nccc(-c2c[nH]c3ncc(-c4cccnc4)cc23)n1
InChIKey: QXLMUZJTNLPDOC-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T (unknown origin) using YSPTSPSYSPTSPSYSPTSPKKK as substrate after 30 mins in presence of [33P]-gamma-ATP
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 288.31, ALogP 2.66, HBA 5, HBD 2, PSA 93.37, QED 0.59
Compound (SMILES): O[C@]1(Cc2cc(-c3cn[nH]c3)on2)CC[C@H](Cc2ccc(F)c(F)c2)CC1
InChIKey: WGLSGNKFELSXRI-NXHRWCDGSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Mus musculus
UniProt: Q01097
Assay: Antagonist activity at mouse NR2B expressed in Hek293 cells co-expressing mouse NR1 assessed as inhibition of glutamic acid/glycine-induced intracellular Ca2+ levels measured after 1 day post induction by Fluo-3/AM dye-based fluorescence assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 373.4, ALogP 4.05, HBA 4, HBD 2, PSA 74.94, QED 0.71
Compound (SMILES): O=C(CC(c1ccccc1)c1ccccc1)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: OKPOWHJBMXCHGA-QFIPXVFZSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 in human U87MG cells assessed as reduction in MDM2 interaction with p53 after 10 mins by quantitative sandwich immune-enzymatic assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 373.45, ALogP 4.02, HBA 2, HBD 2, PSA 66.4, QED 0.63
Compound (SMILES): C#CCn1c(-c2ccc(C(=O)N/N=C/c3cc(O)cc(O)c3)cc2)nc2ccccc21
InChIKey: GZKGVWCWXFVWOC-MFKUBSTISA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using tyramine as substrate pretreated for 30 mins followed by substrate addition incubated for 30 mins measured at 5 mins interval by horse-radish peroxidase/amplex red-based fluorometric method
Measurement: IC50 = 10333 nM (pChEMBL 4.989999771118164)
Descriptors: MW 410.43, ALogP 3.51, HBA 6, HBD 3, PSA 99.74, QED 0.27
Compound (SMILES): COc1ccnc(NC2=NC[C@@]3(CN4CCC3CC4)O2)n1
InChIKey: AOXSUYKQQKWOFU-AWEZNQCLSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in HEK293 cells assessed as increase in calcium influx measured for 2 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 289.34, ALogP 0.75, HBA 7, HBD 1, PSA 71.87, QED 0.87
Compound (SMILES): C[C@@H]1CN(c2cccc(C#N)c2)CCN1c1nc(-c2ccncn2)cc(=O)n1C
InChIKey: GBACXGVNHHVFDW-OAHLLOKOSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human CYP1A2
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 387.45, ALogP 1.82, HBA 8, HBD 0, PSA 90.94, QED 0.68
Compound (SMILES): COc1ccn2c(c1)nc1c2c(=O)n(CC(C)C)c(=O)n1Cc1ccccc1
InChIKey: CGWONKKGFVGSSH-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed on CHO cell membranes after 2 hrs by scintillation spectrometry
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 378.43, ALogP 2.52, HBA 7, HBD 0, PSA 70.53, QED 0.54
Compound (SMILES): COc1cc(C2CCCc3nc(SCc4c(F)cccc4Cl)n(-c4ccc(F)c(C(F)(F)F)c4)c32)ccc1Cl
InChIKey: VHSKRAHCEFOOCI-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 in human NCI-H716 cells assessed as increase in cAMP accumulation after 40 mins by HTRF assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 599.45, ALogP 9.25, HBA 4, HBD 0, PSA 27.05, QED 0.16
Compound (SMILES): CNS(=O)(=O)c1sc(N(C)C(=O)Cc2ccc(-c3ccccc3)cc2)nc1C
InChIKey: HWKUDWWCPNCBAK-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of recombinant human Carbonic anhydrase 5A assessed as reduction in CO2 hydration preincubated for 15 mins prior to testing measured for 10 to 100 secs by stopped-flow assay
Measurement: Ki = 75.4 nM (pChEMBL 7.119999885559082)
Descriptors: MW 415.54, ALogP 3.23, HBA 5, HBD 1, PSA 79.37, QED 0.67
Compound (SMILES): O=C(Cc1ccc(NC(=O)CCCCCCc2ccccc2)cc1)NO
InChIKey: QZSKPKZSQRSFRL-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1E6
Assay: Inhibition of mouse ATX-beta using LPC 18:0 as substrate by Amplex Red PLD assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 354.45, ALogP 3.87, HBA 3, HBD 3, PSA 78.43, QED 0.34
Compound (SMILES): CC(=O)N1CC[C@H](N2C(=O)N(c3ccccc3Cl)Cc3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)C1
InChIKey: AOJIGFAFVGOLES-DEOSSOPVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human wild type GST-tagged EGFR cytoplasmic domain (668 to 1210 residues) expressed in baculovirus using tyr4 peptide as substrate after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 575.12, ALogP 4.5, HBA 7, HBD 1, PSA 88.15, QED 0.48
Compound (SMILES): CC(=O)Oc1ccc(/C=C2\CCn3c2nc2cc(NCCCN(C)C)c(F)cc2c3=O)cc1
InChIKey: PZZNKJORRULJFE-QGOAFFKASA-N
Target: Nucleoside diphosphate kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: P22392
Assay: Binding affinity to N-terminal NT-647-NHS labeled NM23-H2 (unknown origin) after 30 mins by MST analysis
Measurement: Kd = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 450.51, ALogP 3.77, HBA 7, HBD 1, PSA 76.46, QED 0.34
Compound (SMILES): CS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(CCCC(=O)NC(C)(C)C(=O)NCCN(C)C)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: BNPZTRDIESRGTC-IXYVTWBDSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human HA-tagged SGLT2 expressed in HEK293 cells assessed as decrease in [14C]-AMG uptake measured after 1 to 2 hrs by scintillation counting method
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 601.81, ALogP 2.32, HBA 8, HBD 5, PSA 131.36, QED 0.24
Compound (SMILES): CCC(=O)N1CC[C@H](N2C(=O)N(c3cc(OC)ccc3F)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4C)nc32)C1
InChIKey: AGVVGJSHYUQFTD-DEOSSOPVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human wild type GST-tagged EGFR cytoplasmic domain (668 to 1210 residues) expressed in baculovirus using tyr4 peptide as substrate after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 602.72, ALogP 4.39, HBA 8, HBD 1, PSA 97.38, QED 0.43
Compound (SMILES): C[C@]1(NC(=O)c2cc(Cc3ccccc3)on2)COc2ccccc2NC1=O
InChIKey: KBCHZCAGZMGNKY-NRFANRHFSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIP1 in human U937 cells assessed as reduction in TNFalpha/QVD-Oph-induced necrosis after 24 hrs by Cell Titer-Glo luminescent cell viability assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.4, ALogP 2.79, HBA 5, HBD 2, PSA 93.46, QED 0.73