lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H](CC[C@](C)(O)C(F)(F)F)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: BVBRUQYHUXKZMQ-UNDMJTHNSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Positive allosteric modulation of recombinant human GluN1/GluN2B receptor stably expressed in HEK293 cells assessed as increase in glycine/L-glutamate-induced channel current at -70 mV holding potential by whole cell patch clamp method
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 456.63, ALogP 7.05, HBA 2, HBD 2, PSA 40.46, QED 0.45
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cn(C)cn1
InChIKey: VQCMXFGNJGXFMP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant human full-length His-tagged ABL1 T315I mutant cytoplasmic domain expressed in baculovirus infected insect cells using Tyr 02 as substrate measured after 1 hr by Z'-lyte assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 495.55, ALogP 4.15, HBA 5, HBD 1, PSA 53.4, QED 0.55
Compound (SMILES): O=C(Cc1ccccc1F)Nc1nc(-c2ccccc2)cs1
InChIKey: CGBKQYWTWJTWQN-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW60
Assay: Inhibition of ELOVL1 in human HEK2936E cells assessed as reduction of C26:0 LPC synthesis incubated for 48 hrs by cellular assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 312.37, ALogP 4.13, HBA 3, HBD 1, PSA 41.99, QED 0.79
Compound (SMILES): CCCCCc1nc(C2CCN(CCCCc3cn(C(C)C)c4ccc(C#N)cc34)CC2)cn1-c1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: MIAWLKZKMAUOLH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT (unknown origin) expressed in human HEK293 cells
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 662.32, ALogP 10.66, HBA 6, HBD 0, PSA 59.01, QED 0.11
Compound (SMILES): COc1ccc(C2(C(=O)N3CCC[C@@H]3C(=O)Nc3cccc4[nH]ncc34)CCCC2)cc1
InChIKey: KRGAGJKQQRBFEC-JOCHJYFZSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of EP300 in human LK2 cells assessed as reduction in intracellular histone H3 acetylation at lysine 27 residue incubated for 3 hrs by chemiluminescence based ELISA
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 432.52, ALogP 4.01, HBA 4, HBD 2, PSA 87.32, QED 0.64
Compound (SMILES): CCOc1ncc(-c2cccc(N(CC34CCC(c5noc(C(C)(C)C)n5)(CC3)CC4)C(=O)[C@H]3C[C@](O)(C(F)(F)F)C3)c2)cn1
InChIKey: YBZCVYGFJKBCMH-WYNLMZEZSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of PXR (unknown origin)
Measurement: EC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 627.71, ALogP 6.55, HBA 8, HBD 1, PSA 114.47, QED 0.3
Compound (SMILES): CCCCNC(CO)c1cc(F)c(N)c(Br)c1.Cl
InChIKey: IOAOMLUGMBVNBD-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at beta1 adrenoceptor (unknown origin) expressed in HEK293 cells assessed as cAMP accumulation incubated for 60 mins by microplate reader analysis
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 305.19, ALogP 2.59, HBA 3, HBD 3, PSA 58.28, QED 0.56
Compound (SMILES): COC(=O)c1cc(NCc2ccccc2[N+](=O)[O-])c2cn[nH]c2c1
InChIKey: HQCADLWNIILIHV-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of N-terminal hexa-histidine tagged human IDO1 (12 to 403 residues) expressed in Escherichia coli Transetta (DE3) using L-tryptophan as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 to 60 mins by microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.31, ALogP 2.87, HBA 6, HBD 2, PSA 110.15, QED 0.42
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)c2cc(C)cc(C)c2)n1
InChIKey: NFYFHIYCXVTDHJ-UHFFFAOYSA-N
Target: Adenylate cyclase type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40145
Assay: Inhibition of Ca2+/ CAM stimulated human AC8 activity expressed in AC3 and AC6-knockout HEK293 cells assessed as A23187 stimulated cAMP accumulation incubated for 30 mins followed by A2318 stimulation in presence of IBMX for 1 hr by HTRF assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 351.41, ALogP 2.7, HBA 5, HBD 2, PSA 92.67, QED 0.76
Compound (SMILES): Cc1cc(Br)cc(C)c1OCC(=O)NCC1CCN(Cc2ccccc2)CC1
InChIKey: SJVAIPRSGJQDIC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE by Ellman's spectrophotometric method
Measurement: IC50 = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 445.4, ALogP 4.47, HBA 3, HBD 1, PSA 41.57, QED 0.68
Compound (SMILES): CN(C)Cc1ccc(-c2cnc(NCc3cccc4c3CCO4)n3cnnc23)cc1
InChIKey: KCSVXFVJXLVYFS-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: EED LC-MS Assay: Representative compounds of the present disclosure were serially and separately diluted 3-fold in DMSO to obtain a total of eight or twelve concentrations. Then the test compounds at each concentration (120 nL of each) were transferred by Mosquito into a 384-well Perkin Elmer ProxiPlate 384 plus plates. Solutions (6 μL) of 24 nM the wild type PRC2 (wtPRC2) complex and 2 μM SAM in reaction buffer (20 mM Tris, pH 8.0, 0.1% BSA, 0.01% Triton, 0.5 mM DTT) were added to the wells that were then incubated with the test compound for 20 min. A 6 μL solution of 3 μM of the peptide substrate H3K27Me0 (histone H3[21-44]-biotin) in reaction buffer was added to initiate each reaction. The final components in the reaction solution include 12 nM wtPRC2 complex, 1 μM SAM, and 1.5 μM H3K27me0 peptide with varying concentration of the compounds. A positive control consisted of the enzyme, 1 μM SAM and 1.5 μM substrate in the absence of the test compound, and a negative control consisted of 1 μM SAM and 1.5 μM substrate only. Each reaction was incubated at rt for 120 min, then stopped by addition of 3 μL per of quench solution (2.5% TFA with 320 nM d4-SAH). The reaction mixture was centrifuged (Eppendorf centrifuge 5810, Rotor A-4-62) for 2 min at 2000 rpm and read on an API 4000 triple quadrupole mass spec with Turbulon Spray (Applied Biosystem) coupled with Prominence UFLC (Shimadzu). The levels of SAH production were then normalized based on the values coming from the positive and negative controls to give percent enzyme activities. The data were then fit to a dose response equation using the program Helios to get the IC50 values of the test compound.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 400.49, ALogP 3.4, HBA 7, HBD 1, PSA 67.58, QED 0.54
Compound (SMILES): CCCCC1OC(=O)c2cc(OCc3ccc(CN4CCCCC4)c(O)c3)ccc21
InChIKey: KAFBBPBROARMRS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of Human AChE by Ellman's method
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 409.53, ALogP 5.36, HBA 5, HBD 1, PSA 59, QED 0.6
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Sc3cnc(N4CCC(C)(N)CC4)cn3)nc2n1C1CCCC1
InChIKey: GVCQNZMEWRAQES-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant N-terminal GST/His6-fusion tagged human CDK4/Cyclin D3 expressed in Sf9 insect cells using 5-FAM-IPTSPITTTYFFFKKK as substrate preincubated for 10 mins followed by substrate addition and incubated for 3 hrs in presence of ATP by caliper mobility shift analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 480.64, ALogP 3.51, HBA 9, HBD 1, PSA 106.06, QED 0.55
Compound (SMILES): CCCNc1ccc2ncc(-c3ccc4[nH]ncc4c3)n2n1
InChIKey: CZZCAOGIEGXMBZ-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of full-length N-terminal GST-tagged human CDK2 (1 to 298 residues) / GST-tagged CyclinA2 (1 to 432 residues) expressed in baculovirus expression system preincubated for 30 mins followed by ATP and ULight-histone H3 peptide/ULight-eIF4E binding protein addition and measured after 2 hrs by LANCE Ultra TR-FRET assay
Measurement: IC50 = 652 nM (pChEMBL 6.190000057220459)
Descriptors: MW 292.35, ALogP 3.09, HBA 5, HBD 2, PSA 70.9, QED 0.61
Compound (SMILES): CCOc1cccnc1Oc1cncc(-c2ncc(C(=O)NC(C)(C)CO)cn2)c1
InChIKey: XQHIDECQDHTFCG-UHFFFAOYSA-N
Target: Alpha-1,3-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: P27808
Assay: Inhibition of mouse MGAT1 using [1-14C]decanoyl-CoA and 2-oleoylglycerol as substrates assessed as incorporation of [1-14C]decanoyl into diacylglycerol preincubated for 30 mins followed by substrate addition and measured after 30 to 90 mins by scintillation counting method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 409.45, ALogP 2.63, HBA 8, HBD 2, PSA 119.35, QED 0.58
Compound (SMILES): COc1cc(-c2cc3c(N[C@H]4CCN(C(=O)C5CC5)C4)ncnc3s2)cnc1OC
InChIKey: NWEPOBGFMVZODN-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate measured after 1 hr in presence of ATP by ADP-glo luminescence assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 425.51, ALogP 3.19, HBA 8, HBD 1, PSA 89.47, QED 0.65
Compound (SMILES): Cc1c2cc(cc1C(=O)Nc1cc(Cl)cc(C(F)(F)F)c1)NC(=O)CCCCCCCN[C@H]1CCCN(C1)c1ccc3ncc(n3n1)C#C2
InChIKey: KPWHILWGQVFQJF-MHZLTWQESA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of TRKC (unknown origin) using Ser/Thr 06 peptide as substrate incubated for 1 hr in presence of 50 uM ATP by FRET based Z'-Lyte assay
Measurement: IC50 = 109.8 nM (pChEMBL 6.960000038146973)
Descriptors: MW 692.19, ALogP 7.21, HBA 7, HBD 3, PSA 103.66, QED 0.19
Compound (SMILES): COc1ccc2cc(/C=N/Nc3nc(-c4cccc([N+](=O)[O-])c4)cs3)ccc2c1
InChIKey: FCYOHUSDDWIAOC-WSDLNYQXSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin)
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 404.45, ALogP 5.33, HBA 7, HBD 1, PSA 89.65, QED 0.27
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(CCCC(=O)NO)CC4)nc3)cc3c2cnn3C(C)C)c(=O)[nH]1
InChIKey: KALNIDQATFQWSC-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) preincubated for 5 mins followed by substrate addition and measured after 30 mins by multimode microplate reader analysis
Measurement: IC50 = 6890 nM (pChEMBL 5.159999847412109)
Descriptors: MW 600.72, ALogP 3.32, HBA 9, HBD 4, PSA 148.48, QED 0.16
Compound (SMILES): COc1cc(C(=O)c2csc(-c3ccc(/C=C/C(=O)Nc4ccccc4N)cc3)n2)cc(OC)c1OC
InChIKey: ZXQSXNIYYZXAOV-JLHYYAGUSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3 (unknown origin) using Ac-Leu-Gly-Lys (Ac)-AMC as substrate pretreated for 5 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 515.59, ALogP 5.3, HBA 8, HBD 2, PSA 112.77, QED 0.18
Compound (SMILES): CN(C)[C@@H]1C[C@@H]2CCN(C(=O)Cc3ccc(Cl)c(Cl)c3)[C@H]1C2
InChIKey: XVVMBWSNIMBCCY-MAZHCROVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-U69593 from KOR in guinea pig brain membranes measured by competitive radioligand receptor binding assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 341.28, ALogP 3.48, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): COc1cc(N2CCC3(CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=S)n1
InChIKey: YAKPLJYENARVMF-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK L1196M mutant (unknown origin) using biotinylated substrate incubated for 1 hr in the presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 585.16, ALogP 6.3, HBA 8, HBD 2, PSA 65.55, QED 0.31
Compound (SMILES): COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(CCCCC(=O)NO)c4)nc3c2)c1
InChIKey: YTHRBLRSHNEQKN-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin)
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 547.66, ALogP 4.32, HBA 10, HBD 3, PSA 126.66, QED 0.12
Compound (SMILES): CC[C@@H]1CN2CC[C@]3(O)c4c(cccc4OC)NC3[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: QXFXDJATKPXTFF-GQFFIINBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to DOP (unknown origin)
Measurement: Ki = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 416.52, ALogP 2.5, HBA 7, HBD 2, PSA 80.26, QED 0.43
Compound (SMILES): C[C@@]1(c2c[nH]c(=O)c(=O)[nH]2)COc2cc(C#N)ccc2S1
InChIKey: RSGPIJJGDJMIFT-AWEZNQCLSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of full length human DAO transfected in CHO-K1 cells incubated for 30 mins by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 301.33, ALogP 1.33, HBA 5, HBD 2, PSA 98.74, QED 0.77
Compound (SMILES): COc1ccc2[nH]c(=O)c(C(c3nnnn3CCc3ccccc3)N3CCN(C4CCCCC4)CC3)cc2c1
InChIKey: ZVWPOIUAPXDLMB-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Activation of human EAAT2 expressed in COS cells assessed as glutamate uptake
Measurement: EC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 527.67, ALogP 3.81, HBA 8, HBD 1, PSA 92.17, QED 0.37
Compound (SMILES): O=C1/C(=C/c2ccc(Cl)c(Cl)c2)CCc2ccc(O)cc21
InChIKey: CGYOAGWOOIIIMA-KPKJPENVSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin)
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 319.19, ALogP 4.91, HBA 2, HBD 1, PSA 37.3, QED 0.76
Compound (SMILES): COc1ccc(C2CC(c3ccc(Br)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)c(OC)c1OC
InChIKey: LYRYSOBBZZXIJN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 230 nM (pChEMBL 6.638000011444092)
Descriptors: MW 546.44, ALogP 4.48, HBA 7, HBD 1, PSA 103.45, QED 0.47
Compound (SMILES): CCCCCc1ccc(-c2cn(-c3ccc(CN4CC(C(=O)O)C4)cc3)nn2)cc1
InChIKey: HMJTZCQXBXCWNX-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in PathHunter HEK 293 EDG1 Total GPCR Internalization cells assessed as receptor internalization incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 404.51, ALogP 4.18, HBA 5, HBD 1, PSA 71.25, QED 0.54
Compound (SMILES): Cn1c(-c2ccccc2)nc2cc(C(=O)O)ccc21
InChIKey: YYXKMYJCGBXKRS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 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 252.27, ALogP 2.94, HBA 3, HBD 1, PSA 55.12, QED 0.76
Compound (SMILES): Cc1cc(C)c(C(=O)c2sc(Nc3ccc(N4CCN(C)CC4)cc3)nc2N)c(C)c1
InChIKey: HZPVUKVIGLCUPG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human recombinant full length GST-tagged CDK4/Cyclin D1 expressed in Baculovirus expression system by Adapta assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 435.6, ALogP 4.38, HBA 7, HBD 2, PSA 74.49, QED 0.58
Compound (SMILES): CCCCc1sc(C2CCN(Cc3cn(C)c4ccc(C#N)cc34)CC2)nc1-c1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: IRBINRUCHSCKJF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT (unknown origin) expressed in human HEK293 cells
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 595.21, ALogP 9.34, HBA 6, HBD 0, PSA 54.08, QED 0.17
Compound (SMILES): NC(=S)c1ccc(C(=O)OC(CCCN2CCC(O)(c3ccc(Cl)cc3)CC2)c2ccc(F)cc2)cc1
InChIKey: MMCCIZYTFHFNAC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from Dunkin-Hartley guinea pig brain cortex Sigma 1 receptor incubated for 150 mins by liquid scintillation counting analysis
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 541.09, ALogP 5.78, HBA 5, HBD 2, PSA 75.79, QED 0.26
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cccc3[nH]ccc23)nc2ccc(-c3ccnn3C)cc12
InChIKey: FCNFJRRMUAOHKI-MRXNPFEDSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-raf (416 to end residue) using myelin-Bas as substrate incubated for 40 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 1774 nM (pChEMBL 5.75)
Descriptors: MW 424.51, ALogP 4.4, HBA 6, HBD 1, PSA 71.86, QED 0.46
Compound (SMILES): Cc1ccc(Cn2cc(COc3ccc(Nc4ncnc5[nH]ccc45)cc3)nn2)cc1
InChIKey: DEDYXUZRXHYGLM-UHFFFAOYSA-N
Target: Tau-tubulin kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ55
Assay: Inhibition of recombinant human TTBK2 using RICDLHDDEEDEAMSITA as substrate incubated for 30 mins in presence of 33P-gamma-ATP
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 411.47, ALogP 4.23, HBA 7, HBD 2, PSA 93.54, QED 0.42
Compound (SMILES): COc1cccc(F)c1CNc1ccc(-c2cnc(C)nc2C)c2nncn12
InChIKey: OHVGZODROPSVRZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incubated for 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 378.41, ALogP 3.56, HBA 7, HBD 1, PSA 77.23, QED 0.57
Compound (SMILES): COc1ccc2cc([C@H](C)C(=O)Sc3ncccn3)ccc2c1
InChIKey: FMGXNJCBIWEVBB-LBPRGKRZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant his tagged SARS CoV-2 main protease expressed in Escherichia coli BL21 assessed as inhibition constant using Boc-Abu-Tle-Leu-Gln-AMC37 as fluorogenic substrate pre-incubated for 5 mins followed by substrate addition measured after 60 mins by FRET based assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 324.41, ALogP 4.06, HBA 5, HBD 0, PSA 52.08, QED 0.53
Compound (SMILES): Cc1ccccc1N1CCN(CCC(=O)Nc2nc3c(C)cccc3s2)CC1
InChIKey: CZYWSXAIWGJPTD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BuChe using butyrylthiocholine iodide as substrate incubated for 10 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 8630 nM (pChEMBL 5.059999942779541)
Descriptors: MW 394.54, ALogP 4.06, HBA 5, HBD 1, PSA 48.47, QED 0.71
Compound (SMILES): Fc1ccc(Cl)c(-c2ccc(NC[C@H]3CC34CCN(CC3CCCCC3)CC4)nn2)c1
InChIKey: UVCHETWFSHFZKO-LJQANCHMSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of human muscarinic acetylcholine M4 receptor expressed in CHO cells co-expressing Gqi5 in the presence of acetylcholine at EC80 concentration by calcium mobilization assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 443.01, ALogP 6.03, HBA 4, HBD 1, PSA 41.05, QED 0.59
Compound (SMILES): N/C(=N\C(=O)NCc1ccccc1)NCCCc1cnc(N)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: OOWFNIJVULNJEZ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H] mepyramine from human histamine H1 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing RGS4 incubated for 60 mins by scintillation counting analysis
Measurement: Kd = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 332.43, ALogP 1.47, HBA 4, HBD 4, PSA 118.42, QED 0.36
Compound (SMILES): C[N+]1(C)CC[C@@H](Oc2ccc(/C=C/c3ccccc3)cc2)C1.[I-]
InChIKey: VUPBXVOBUWSAOS-BXZGFBCESA-M
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]-epibatidine from human alpha3beta4 nAChR expressed in SH-EP1 cells membrane assessed as inhibition constant preincubated for 5 mins followed by overnight incubation with [3H]-epibatidine by gamma liquid scintilation counting analysis
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 294.42, ALogP 4.08, HBA 1, HBD 0, PSA 9.23, QED 0.61
Compound (SMILES): Cc1ccc(-c2ccc3ncc4nc(C)n(-c5ccc(F)cc5)c4c3c2)cc1
InChIKey: NVGPPHABKCXUNM-UHFFFAOYSA-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 incubated for 1 hr in presence of ATP by Kinase Glo luminescence assay
Measurement: IC50 = 356.7 nM (pChEMBL 6.449999809265137)
Descriptors: MW 367.43, ALogP 6, HBA 3, HBD 0, PSA 30.71, QED 0.38
Compound (SMILES): Cc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)c2cc(-c3cnc(C4CC4)[nH]3)oc12
InChIKey: XEWACNOLSOFXIH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of C-terminal His6-tagged BRD4 BD2 (unknown origin) using H-YSGRGK(Ac)GGK(Ac)GLGK(Ac)-GGAK(Ac)RHRK-Biotin-OH as substrate incubated for 1 hrs by HTRF assay
Measurement: IC50 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 527.6, ALogP 6.84, HBA 6, HBD 2, PSA 93.28, QED 0.25
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(c2cc(-c3cn(-c4ccccc4)nc3-c3cccc(O)c3)ccn2)CC1
InChIKey: OAOJPWQOBWFKLR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 652.6, ALogP 7.7, HBA 6, HBD 2, PSA 86.52, QED 0.19
Compound (SMILES): Cl.Oc1ccc2[nH]c3c(c2c1)CCNC3c1ccc(Br)cc1O
InChIKey: NAIPKODONRXMHM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A 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 = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 359.22, ALogP 3.58, HBA 3, HBD 4, PSA 68.28, QED 0.54
Compound (SMILES): CCCC[Si](C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(CO)C[C@@H]21
InChIKey: MQYIFJZOXQWHIQ-QZTJIDSGSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from recombinant human CB2 receptor expressed in CHO cells assessed as inhibition constant incubated for 120 mins by radioligand binding assay
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 374.6
Compound (SMILES): Cc1ncccc1[C@H]1C[C@@H](c2cccc3nc(N)ccc23)Nc2c(F)cnn21
InChIKey: WSRZNMRSHUJOED-RBUKOAKNSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Displacement AF647-BCOR peptide from human BCL6 BTB-POZ domain incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 374.42, ALogP 4, HBA 6, HBD 2, PSA 81.65, QED 0.55
Compound (SMILES): Nc1nc(NCCNc2ccccc2)nc(NCCc2c[nH]c3ccccc23)n1
InChIKey: GBMAWOZHLUHECK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor expressed in CHO-K1 cells incubated for 1 hr by microbeta plate reader analysis
Measurement: Ki = 11050 nM (pChEMBL 4.960000038146973)
Descriptors: MW 388.48, ALogP 3.11, HBA 7, HBD 5, PSA 116.57, QED 0.28
Compound (SMILES): Cc1ccccc1CC1OC(=O)c2cc(N3CC[C@@H](O)C3)ccc21
InChIKey: PANBMLFTKYYCTD-VTBWFHPJSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Sprague-Dawley rat MAO-B
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 323.39, ALogP 3.02, HBA 4, HBD 1, PSA 49.77, QED 0.88
Compound (SMILES): O=C(Cc1ccccc1)N[C@@H]1C[C@]23CCN(CC4CC4)[C@H](Cc4ccc(O)cc42)[C@]32CC[C@@H]1O2
InChIKey: OHPZSCSFNDIFCZ-IFJBLKETSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-DPDPE from recombinant human DOR expressed in CHO cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 0.522 nM (pChEMBL 9.279999732971191)
Descriptors: MW 458.6, ALogP 3.72, HBA 4, HBD 2, PSA 61.8, QED 0.72
Compound (SMILES): Nc1cccc(C2(c3ccccc3)CC(O)=C(Sc3ccccc3Cl)C(=O)O2)c1
InChIKey: QUVMPUZOMMZIIF-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA (unknown origin)
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 423.92, ALogP 5.67, HBA 5, HBD 2, PSA 72.55, QED 0.42
Compound (SMILES): CCOc1ccc(-c2cccc(COc3ccc(OCC(=O)O)c(F)c3)c2)cc1
InChIKey: PWKBYMOZGAVIDO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at pBIND tagged human PPARdelta expressed in human HepG2 cells incubated for 18 hrs by dual luciferase reporter assay
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 396.41, ALogP 4.93, HBA 4, HBD 1, PSA 64.99, QED 0.56
Compound (SMILES): Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1CSCCCC[C@H](N)C(=O)O
InChIKey: MJTJWLGZCHZLJG-WUHRBBMRSA-N
Target: DNA (cytosine-5)-methyltransferase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBC3
Assay: Inhibition of human C-terminal domain DNMT3b catalytic domain (568 to 853 residues) expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as inhibition of methylated dI-dC formation using poly dI-dC and [Me-3H]SAM as substrate incubated for 45 mins in presence of DNMT3L by liquid scintillation counting analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 402.47, ALogP -0.72, HBA 10, HBD 5, PSA 173.92, QED 0.31
Compound (SMILES): CCCCCCCCCCCCOc1c2cccc1Cc1cc(C(=O)P(=O)(O)O)cc(c1O)Cc1cccc(c1OCCCCCCCCCCCC)Cc1cc(C(=O)P(=O)(O)O)cc(c1O)C2
InChIKey: DPBFTIOYMAEXQE-UHFFFAOYSA-N
Target: Glutathione S-transferase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08263
Assay: Inhibition of recombinant human GSTA1-1 using GSH and CDNB as substrate preincubated for 2 mins followed by substrate addition and measured upto 6 mins in the presence of UV irradiation by spectrophotometric analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 977.12, ALogP 13.01, HBA 8, HBD 6, PSA 208.12, QED 0.02
Compound (SMILES): O=C1CCC(C(=O)Nc2ccc(-c3onc4ccc(C(=O)O)cc34)cc2)CN1
InChIKey: RGPILQZRDRJTRK-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHH9
Assay: Inhibition of N-terminal 6His-tagged/TEV cleavage site fused recombinant human IP6K2 expressed in Escherichia coli assessed as inorganic phosphate release using InsP6 as substrate in presence of ATP measured after 60 to 120 mins by malachite green based colorimetric - DIPP1 coupled enzyme assay
Measurement: IC50 = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 379.37, ALogP 2.66, HBA 5, HBD 3, PSA 121.53, QED 0.64
Compound (SMILES): CC(C)(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC1CC1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: ZWCBQUIHQGWUEV-MYGLTJDJSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of His/SUMO tagged SARS-CoV2 main protease expressed in Escherichia coli BL21 (DE3) cells using Dabcyl-KTSAVLQSGFRKME-Edans as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence plate reader analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 514.62, ALogP 1.82, HBA 6, HBD 4, PSA 142.7, QED 0.31
Compound (SMILES): COc1ccc2cc(C3NCCc4c3[nH]c3ccc(Cl)cc43)ccc2c1.Cl
InChIKey: IDDCKVCGQSWXCM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A 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 = 1318.26 nM (pChEMBL 5.880000114440918)
Descriptors: MW 362.86, ALogP 5.22, HBA 2, HBD 2, PSA 37.05, QED 0.51
Compound (SMILES): C=CC(=O)N1CCC(c2ccc(OC)cc2)(c2nnn[nH]2)CC1
InChIKey: AQHQJQYLUKZBAW-UHFFFAOYSA-N
Target: Methylcytosine dioxygenase TET1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NFU7
Assay: Inhibition of GST-tagged human TET1 (583 to 633 residues) expressed in Escherichia coli BL21 cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 313.36, ALogP 1.3, HBA 5, HBD 1, PSA 84, QED 0.86
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4c3CCN(C3CCCCC3)C4=O)cn2)CC1
InChIKey: WJSYQJFCHPTVCI-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ALK2 (unknown origin)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 436.56, ALogP 3.04, HBA 6, HBD 1, PSA 97.35, QED 0.8
Compound (SMILES): COc1ccc(CNC(=O)c2cc(F)ccc2N2CCOCC2)cc1OCC(=O)NO
InChIKey: PZUVXTINZATZEB-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 in human HeLa cells using BOC-K(Ac)-AMC as substrate measured after 30 mins by fluorescence based microtiter plate reader assay
Measurement: IC50 = 6720 nM (pChEMBL 5.170000076293945)
Descriptors: MW 433.44, ALogP 1.49, HBA 7, HBD 3, PSA 109.36, QED 0.43
Compound (SMILES): CNC(=O)N1N=C(c2ccc(N3CCN(C(=O)CCOCCOCCOCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2)c2cc(OC)c(OC)cc2C[C@@H]1C
InChIKey: RMSPJEQBXIFKPD-FIMWSPJOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged recombinant human BRD4 BD2 using (SGRGK(Ac)GGK(Ac)GLGK(Ac)GGAK(Ac)RHGSGSK-biotin) as substrate by TR-FRET assay
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 897, ALogP 2.64, HBA 14, HBD 3, PSA 209.98, QED 0.12
Compound (SMILES): O=C(Sc1nc2ccccc2s1)c1ccc(-c2ccccc2)s1
InChIKey: KHFZDFJKGAIOGC-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant his tagged SARS CoV-2 main protease expressed in Escherichia coli BL21 assessed as inhibition constant using Boc-Abu-Tle-Leu-Gln-AMC37 as fluorogenic substrate pre-incubated for 5 mins followed by substrate addition measured after 60 mins by FRET based assay
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 353.49, ALogP 5.96, HBA 5, HBD 0, PSA 29.96, QED 0.43
Compound (SMILES): FC(F)(F)c1c(Cl)ccc(-n2ccnn2)c1Cl
InChIKey: XVFXHCLMGYJAQI-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of full length recombinant human Notum expressed in HEK293S cells expressing TCF-LEF preincubated for 30 mins followed by Wnt-3A addition and measured after 1 hr by luminescence based microplate reader analysis
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 282.05, ALogP 3.59, HBA 3, HBD 0, PSA 30.71, QED 0.8
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc(Cl)ccc1Cl)B(O)O
InChIKey: LPOORDMXQOPIES-NSHDSACASA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome beta5 subunit (unknown origin) using Suc-LLVY-AMC as flurogenic substrate measured after 1 hr by fluorescence based analysis
Measurement: IC50 > 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 303.98
Compound (SMILES): Cc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)[C@H]2O)n(-c2cc(Cl)ccc2C(F)(F)F)n1
InChIKey: OVVGNSLOWJHGCL-WHCFWRGISA-N
Target: Galectin-3 (SINGLE PROTEIN), Mus musculus
UniProt: P16110
Assay: Inhibition of His-tagged recombinant mouse Gal-3 preincubated for 30 mins followed by B-ASF addition measured after 1 hr by time resolved fluorescence based assay
Measurement: IC50 = 472 nM (pChEMBL 6.329999923706055)
Descriptors: MW 604.9, ALogP 3.32, HBA 10, HBD 3, PSA 131.34, QED 0.23
Compound (SMILES): Cc1cc(-c2[nH]c3ccc(C4CCNCC4)cc3c2C(C)C)c(C)cn1
InChIKey: SPDNWFVSOMYGJA-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 = 1 nM (pChEMBL 9)
Descriptors: MW 347.51, ALogP 5.44, HBA 2, HBD 2, PSA 40.71, QED 0.66
Compound (SMILES): Cc1cnc(N2CCN(Cc3ccc4c5c(c(=O)[nH]c4c3)COCC5)CC2)n1C
InChIKey: LLBJIYDIZMEDJE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of human recombinant N-terminal Avi-6His-TEV tagged PARP2 full length expressed in pFastBac expression system incubated for 4 hrs by fluorescence anisotropy binding assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 393.49, ALogP 1.96, HBA 6, HBD 1, PSA 66.39, QED 0.74
Compound (SMILES): CCNc1nc(Cl)nc2c1ncn2Cc1ccc(C(=O)Nc2ccccc2N)cc1
InChIKey: NXPXTIKDUKRMJQ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human N-terminal GST-tagged HDAC6 (1 to 1215 residues) expressed in Sf9 insect cells using fluorogenic HDAC substrate 3 measured after 30 mins by fluorimetry
Measurement: IC50 = 31700 nM (pChEMBL 4.5)
Descriptors: MW 421.89, ALogP 3.79, HBA 7, HBD 3, PSA 110.75, QED 0.32
Compound (SMILES): C[C@H]1CC[C@@H](c2nc3cccc(Cl)c3c(=O)n2-c2ccccc2)N1c1nc(N)nc2[nH]cnc12
InChIKey: QXQIOGDLSRWGPA-GUYCJALGSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin)
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 472.94, ALogP 4.02, HBA 8, HBD 2, PSA 118.61, QED 0.41
Compound (SMILES): Cc1cc(Oc2ccc(Cn3nc4ccc(Cl)cc4c3C(=O)NS(=O)(=O)c3ccc(NCc4cccnc4)c([N+](=O)[O-])c3)cc2)cc(C)c1Cl
InChIKey: LODZXAOFSAXVKV-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of BCL-2 (unknown origin) by fluorescence polarization competition assay
Measurement: Ki = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 731.62, ALogP 7.83, HBA 10, HBD 2, PSA 158.35, QED 0.1
Compound (SMILES): COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1cnccc1C(F)(F)F
InChIKey: ZHJJZIGZXRDDHP-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibitory Activity In Vitro Assay: KLK1 inhibitory activity in vitro was determined using standard published methods. Human KLK1 (Callbiochem) was incubated at 25° C. with the fluorogenic substrate H-DVal-Leu-Arg-AFC and various concentrations of the test compound. Residual enzyme activity (initial rate of reaction) was determined by measuring the change in optical absorbance at 410 nm and the IC50 value for the test compound was determined.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 511.5, ALogP 3.63, HBA 7, HBD 1, PSA 91.04, QED 0.37
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)c2ccc(O)cc2)n1
InChIKey: GTELYBSSPKMRNM-UHFFFAOYSA-N
Target: Adenylate cyclase type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40145
Assay: Inhibition of Ca2+/ CAM stimulated human AC8 activity expressed in AC3 and AC6-knockout HEK293 cells assessed as A23187 stimulated cAMP accumulation incubated for 30 mins followed by A2318 stimulation in presence of IBMX for 1 hr by HTRF assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 339.36, ALogP 1.78, HBA 6, HBD 3, PSA 112.9, QED 0.67
Compound (SMILES): Cc1ccc(OCCC2CCN(c3nc4ccc(Cl)cc4s3)CC2)cc1CC(=O)O
InChIKey: ACXVPJWIBMHZAF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of Gal4-fused human PPARdelta expressed in CHO cells co expressing pG5-Luc reporter
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 444.98, ALogP 5.57, HBA 5, HBD 1, PSA 62.66, QED 0.52
Compound (SMILES): COc1cc2nc(NCCN(C)C)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
InChIKey: GMXYXMQFGWCTDH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin) assessed as reduction in substrate methylation using histone H3 and SAM as substrate measured after 15 to 60 mins by microfluidic capillary electrophoresis analysis
Measurement: Ki = 5260 nM (pChEMBL 5.28000020980835)
Descriptors: MW 464.61, ALogP 3.7, HBA 8, HBD 2, PSA 74.78, QED 0.47
Compound (SMILES): COc1cc(OC)c(C2NCCc3c2[nH]c2ccc(O)cc32)cc1OC.Cl
InChIKey: PVTMHJQDZUKZLW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A 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 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 354.41, ALogP 3.13, HBA 5, HBD 3, PSA 75.74, QED 0.67
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(Cc2ccc(Cl)cc2)C(=O)c2ccc(-c3cssc3=S)cc2)cc1
InChIKey: VCZXSLHRLYRBBW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 pre-incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 2974 nM (pChEMBL 5.53000020980835)
Descriptors: MW 561.18, ALogP 6.39, HBA 6, HBD 1, PSA 80.47, QED 0.2
Compound (SMILES): CC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C2(C)C)C(C)(C)C
InChIKey: DARSQROBXWSNPS-UGDFAFBOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal hexa-histidine tagged SARS-CoV-2 main protease expressed in Escherichia coli BL21 (DE3) using HiLyte Fluor 488TM-ESATLQSGLRKAK-QXL520TM-NH2 as substrate by FRET assay
Measurement: Ki = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 445.56, ALogP 0.55, HBA 5, HBD 3, PSA 131.4, QED 0.55
Compound (SMILES): O=c1[nH]cc(CSc2ccc(C(F)(F)F)cc2)[nH]c1=O
InChIKey: NWZNILNWDJYNJV-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of full length human DAO transfected in CHO-K1 cells incubated for 30 mins by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 302.28, ALogP 2.37, HBA 3, HBD 2, PSA 65.72, QED 0.68
Compound (SMILES): Cc1cc(OCCCNCCC(N)=O)ccc1Cc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)n[nH]c1C(C)C
InChIKey: MDBARDSTXONTFS-MNDUUMEHSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of recombinant human SGLT2 expressed in COS-7 cells assessed as inhibition of [14C]AMG uptake
Measurement: Ki = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 536.63, ALogP -0.16, HBA 10, HBD 7, PSA 192.41, QED 0.16
Compound (SMILES): Cc1ccc(-c2cc(C(=O)Nc3cccc(S(N)(=O)=O)c3)c3cc(Cl)ccc3n2)cc1
InChIKey: PVZXSGNFTQZCCI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 292.7 nM (pChEMBL 6.53000020980835)
Descriptors: MW 451.94, ALogP 4.76, HBA 4, HBD 2, PSA 102.15, QED 0.47
Compound (SMILES): C[C@H]1CCOc2c(c3cc(Nc4ccnc(Cl)c4C#N)ccc3n(C)c2=O)N1
InChIKey: BQTQTNBOKMCWAJ-NSHDSACASA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of human N-terminal thioredoxin 6-His tagged BCL6 BTB domain (5 to 129 residues) expressed in Escherichia coli BL21-AI using BCOR-AF633 peptide as substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 395.85, ALogP 3.79, HBA 7, HBD 2, PSA 91.97, QED 0.64
Compound (SMILES): Cc1ccccc1NC(=O)c1cccc(NC(=O)c2cccs2)c1
InChIKey: ZAUUCBCNLQOICJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using acetylthiocholine iodide or butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 11070 nM (pChEMBL 4.960000038146973)
Descriptors: MW 336.42, ALogP 4.56, HBA 3, HBD 2, PSA 58.2, QED 0.73
Compound (SMILES): COc1cc(-c2n[nH]c3ccc(/C=C(\C#N)C(=O)NC(C)(C)CO)cc23)cc(OC)c1OC
InChIKey: FCCMYBKAZCDQGX-LZYBPNLTSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Inhibition of N-terminal His-Smt-tagged MSK1 C-terminal kinase domain (414 to 738 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using FAM-PSKPAATRKRRWSAPESR-NH2 as substrate preincubated for 1 hr followed by substrate addition and measured after 70 mins by ADP-Glo kinase assay
Measurement: IC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 450.5, ALogP 3.05, HBA 7, HBD 3, PSA 129.49, QED 0.36
Compound (SMILES): Cc1ccc(COc2ccc3c(c2)C(=O)CCC3)cc1
InChIKey: VJUAOJJUEQQCNW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using kynuramine as substrate by fluorescence spectrophotometry
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 266.34, ALogP 4.09, HBA 2, HBD 0, PSA 26.3, QED 0.84
Compound (SMILES): CN1CC2(CC(n3cc(Nc4nc(NC5(C)CC5)c5c(=O)n(CC(F)F)ccc5n4)cn3)C2)C1
InChIKey: YTGSDNUYBBJPQX-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in IL1-stimulated human KARPAS-299 cells assessed as fluorescence intensity
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 470.53, ALogP 3.23, HBA 9, HBD 2, PSA 92.9, QED 0.55
Compound (SMILES): CCCCCCCc1ccc(C(=O)/C=C/C(=O)O)cc1
InChIKey: PEOVWOYAVKZVNZ-OUKQBFOZSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibition of PLA2 (unknown origin)
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 274.36, ALogP 4.02, HBA 2, HBD 1, PSA 54.37, QED 0.42
Compound (SMILES): O=P(O)(O)CCN1CCC(Nc2cc(N3CCOCC3)nc(NCc3cn(CCCO)nn3)n2)CC1
InChIKey: YNGSKNHAZWDVCI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human liver CYP2C9 expressed in baculovirus-infected insect cell supersomes assessed as diclofenac 4-hydroxylation
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 525.55, ALogP -0.05, HBA 12, HBD 5, PSA 174.02, QED 0.23
Compound (SMILES): CCOc1cc2ncnc(Nc3ccc(Oc4cc5nncn5cn4)c(C)c3)c2cc1NC(=O)/C(F)=C/[C@H]1CCCN1C
InChIKey: BQKAPRHCWWQTIM-OERAWDQMSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type human N-terminal GST tagged EGFR (669 to 1210 residues) expressed in Sf21 insect cells incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 8.13 nM (pChEMBL 8.09000015258789)
Descriptors: MW 583.63, ALogP 5.2, HBA 11, HBD 2, PSA 131.69, QED 0.22
Compound (SMILES): C=CC(=O)N(C)c1cc(Nc2ncc(Cl)c(NCCCNC(=O)c3ccc(C#N)cc3)n2)ccc1F
InChIKey: ZHLODYGHLUYMDJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Kinase Profile Screening Assay: Briefly, according to the requirements of different kinase reactions, 0.2 μL test compound (50 μM, dissolved in dimethyl sulfoxide (DMSO)) is added to reaction buffer containing specific kinase (the buffer system containing 20 mM MOPS, 1 mM EDTA, 0.01% Brij-35, 5% Glycerol, 0.1% β-mercaptoethanol, 1 mg/mL BSA, or 50 mM TRIS, 0.1 mM EGTA, 0.1 mM Na3VO4, 0.1% β-mercaptoethanol, 1 mg/mL BSA, based on the type of kinase used). Subsequently, a kinase specific substrate at a final concentration of 50 μM (specific substrate used for specific kinase), 10 mM Mg Acetate and isotope-labeled γ-33P ATP (radio-activity of about 500 cpm/pmol) are sequentially added to a total volume of 10 μL for the reaction system. After incubation at room temperature for 40 min, the reaction is terminated by adding 3% phosphoric acid solution. The mixture is then transferred to a filter-type low temperature spray dryer (P30 filtermat), and washed by 75 mM phosphoric acid solution for 3 times and by methanol once. After drying, radio-activity is detected.
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 507.96, ALogP 4.27, HBA 7, HBD 3, PSA 123.04, QED 0.28
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCCc4ccc(O)c(O)c4)nc(C#Cc4ccc(Cl)s4)nc31)[C@H](O)[C@@H]2O
InChIKey: LZSQMQYONJQWBJ-QSNYBYPBSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Mus musculus
UniProt: Q61618
Assay: Displacement of [125I] N6-4-amino-3-iodobenzyl adenosine 5-N-methyluronamide from mouse A3A receptor stably expressed in HEK293 cell membrane by radioligand inhibition assay
Measurement: Ki = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 581.05, ALogP 2.04, HBA 11, HBD 6, PSA 165.65, QED 0.15
Compound (SMILES): Cc1ccc(Cc2c(C)nc3c(C(=O)N4CCN(c5cccc(C(F)(F)F)c5)CC4)cnn3c2C)cc1
InChIKey: DWMRUZCWNNNCJM-UHFFFAOYSA-N
Target: RuvB-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y230
Assay: Inhibition of full length recombinant His6 tagged human RUVBL2 expressed in Escherichia coli Rosetta cells incubated for 70 mins in presence of ATP by ATPase assay
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 507.56, ALogP 5.23, HBA 5, HBD 0, PSA 53.74, QED 0.38
Compound (SMILES): CCN(c1cc(-c2ccc(CN3CCN(C)CC3)cc2)cc(C(=O)NCc2c3c(c(C)[nH]c2=O)CCCC3)c1C)C1CCCCC1
InChIKey: AWROWLFZQZJJAH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641F mutant (unknown origin) by AlphaLisa assay
Measurement: IC50 = 182.3 nM (pChEMBL 6.739999771118164)
Descriptors: MW 623.89, ALogP 6.37, HBA 5, HBD 2, PSA 71.68, QED 0.29