lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1ccc(-c2c(C#N)c(=O)[nH]c3ccccc23)cc1
InChIKey: BGQIAYVCGBRVBK-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: IMAP FP Assay: The fluorescence polarization assay for cyclic nucleotide phosphodiesterases was performed using an IMAP® FP kit supplied by Molecular Devices, Sunnyvale, Calif. (product #R8139). Assays were performed at room temperature in 384-well microtiter plates with an incubation volume of 20.2 μL. Solutions of test compounds were prepared in DMSO and serially diluted with DMSO to yield 8 μL of each of 10 solutions differing by 3-fold in concentration, at 32 serial dilutions per plate. 100% inhibition is determined using a known PDE9 inhibitor. 0% of inhibition is determined by using DMSO (1% final concentrations). A Labcyte Echo 555 is used to dispense 200 nL from each well of the titration plate to the 384 well assay plate. Rhesus membrane preps were diluted to 4 ng/ml, rat membrane preps diluted to 13 ng/ml, and human PDE9A2 diluted to 1 ng/ml. FAM-labeled cGMP substrate (Molecular Devices, Sunnyvale, Calif.) was at a concentration of 100 nM (Km of PDE9 for cGMP is 70-170 nM) in the assay buffer (10 mM Tris HCl, pH 7.2, 10 mM MgCl2, 0.05% NaN3 0.01% Tween-20, and 1 mM DTT).
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 274.32, ALogP 3.63, HBA 2, HBD 1, PSA 56.65, QED 0.78
Compound (SMILES): CCCC(=O)OC1=C(C)C2=CC=C3[C@@](C)(CC[C@@]4(C)[C@@H]5C[C@](C)(C(=O)NCc6nc(C)c(C)nc6C)CC[C@]5(C)CC[C@]34C)C2=CC1=O
InChIKey: HTEJXIVPAHGBFP-DZOSJAHZSA-N
Target: Peroxiredoxin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06830
Assay: Inhibition of PRDX1 (unknown origin) in presence of cofactor A/cofactor B/NADPH incubated for 25 mins
Measurement: IC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 653.91, ALogP 8.43, HBA 6, HBD 1, PSA 98.25, QED 0.31
Compound (SMILES): Cc1cc(-c2nc(C(=O)Nc3cc4cn(CCC(C)(C)O)nc4cc3C(C)(C)O)co2)ccn1
InChIKey: RESRNTSDKPWJNP-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) by Ambit kinase assay
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 463.54, ALogP 4.04, HBA 8, HBD 3, PSA 126.3, QED 0.38
Compound (SMILES): CNC(=O)c1ccsc1Nc1nc(Nc2ccc(N3CCC(N4CCOCC4)CC3)cc2)ncc1C(F)(F)F
InChIKey: QUPSSTNMTKCKSQ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human N-terminal GST-tagged FGFR1 (399 to 822 residues) expressed in baculovirus infected Sf9 cells incubated for 60 mins in presence of ATP by ADP-Glo luminescence microplate reader assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 561.63, ALogP 4.7, HBA 9, HBD 3, PSA 94.65, QED 0.38
Compound (SMILES): CC(C)Oc1cc2nn(C34COC(C)(C3)C4)cc2cc1C(=O)Nc1cccn(C)c1=O
InChIKey: FLLDBLHGRXDXBL-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) incubated for 1 hr in presence of ATP by Mesoscale assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 422.49, ALogP 3.05, HBA 7, HBD 1, PSA 87.38, QED 0.68
Compound (SMILES): C=CS(=O)(=O)CCc1ccc(Cl)c(Oc2cc(Cl)cc(C#N)c2)c1
InChIKey: IUPFVOFIZHBXMD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase using r(A)350 template and d(T)16 primer as substrate preincubated for 1 hr before adding substrate by PicoGreen EnzChek Reverse Transcriptase Assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 382.27, ALogP 4.76, HBA 4, HBD 0, PSA 67.16, QED 0.72
Compound (SMILES): CCCOc1ccc(-c2cc(=O)c3c(OC)cc(F)cc3o2)cc1
InChIKey: WFEMIXVVIAUKHX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate preincubated for 15 mins followed by enzyme addition and measured after 20 mins by fluorescence microplate reader analysis
Measurement: IC50 = 23850 nM (pChEMBL 4.619999885559082)
Descriptors: MW 328.34, ALogP 4.4, HBA 4, HBD 0, PSA 48.67, QED 0.7
Compound (SMILES): Cn1c(C(=O)Nc2ccc(C(C)(C)C)cc2)cc2c(C#Cc3ccccc3)ncnc21
InChIKey: RTRISKUXMWRZDE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 expressed in HEK293 assessed as decrease in intracellular calcium incubated for 30 mins by Fluo-6 calcium dye based FLIPR assay
Measurement: IC50 = 1387 nM (pChEMBL 5.860000133514404)
Descriptors: MW 408.51, ALogP 4.92, HBA 4, HBD 1, PSA 59.81, QED 0.48
Compound (SMILES): C=CC(=O)N(C)CCOc1ccc(Cl)c(Oc2cccn3cc(C#N)cc23)c1
InChIKey: HPFIOIHYQUMXGE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase using r(A)350 template and d(T)16 primer as substrate preincubated for 1 hr before adding substrate by PicoGreen EnzChek Reverse Transcriptase Assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 395.85, ALogP 4.28, HBA 5, HBD 0, PSA 66.97, QED 0.56
Compound (SMILES): COc1cc(-c2ccn3nc(Nc4ccccn4)cc3n2)cnc1OC
InChIKey: BLFHBZZOKOBYDV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha (unknown origin) incubated for 1 hr in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 = 82.9 nM (pChEMBL 7.079999923706055)
Descriptors: MW 348.37, ALogP 2.95, HBA 8, HBD 1, PSA 86.46, QED 0.59
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2ccc(Cl)cc2OCCc2cccc(S(=O)(=O)F)c2)c1
InChIKey: IXONXFAUUIBELD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase using r(A)350 template and d(T)16 primer as substrate preincubated for 1 hr before adding substrate by PicoGreen EnzChek Reverse Transcriptase Assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 466.32, ALogP 5.94, HBA 5, HBD 0, PSA 76.39, QED 0.4
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(OC)c(OC)c3)c3c(N)n[nH]c3n2)cc1
InChIKey: JBQXHKRLWWMCTB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate measured after 15 to 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 376.42, ALogP 3.9, HBA 6, HBD 2, PSA 95.28, QED 0.55
Compound (SMILES): Cc1nc2ccccc2n1C1CCN(CC[C@H](NC(=O)c2ccccc2)c2ccccc2)CC1
InChIKey: OZWIFUZORWEWKP-SANMLTNESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1alpha from CCR5 receptor (unknown origin) expressed in HEK293 cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 452.6, ALogP 5.54, HBA 4, HBD 1, PSA 50.16, QED 0.4
Compound (SMILES): C=CCN1C[C@H](OC(=O)Nc2cc(C)ccc2OC)C[C@H]1CNC(=O)c1cc(CCCF)cc(OC)c1OC
InChIKey: IJMODPWKQJNRMT-FCHUYYIVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human D2L receptor expressed in HEK cells measured after 60 mins by gamma counting method
Measurement: Ki = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 543.64, ALogP 4.53, HBA 7, HBD 2, PSA 98.36, QED 0.36
Compound (SMILES): CCCNNC(=O)CCCCCCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1.Cl
InChIKey: GONUDELWGXHOFD-OEQHGMQKSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney CD13 using L-leucine-p-nitroanilide as substrate incubated for 30 mins by microplate reader analysis
Measurement: IC50 = 9530 nM (pChEMBL 5.019999980926514)
Descriptors: MW 491.68, ALogP 1.55, HBA 6, HBD 6, PSA 145.58, QED 0.14
Compound (SMILES): CNC(=O)c1nccc2cc(-c3cncc(Nc4ccc(OC5CC5)nc4)c3C)[nH]c12
InChIKey: SCSUPNQGNWGCEV-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit (unknown origin) in presence of ATP
Measurement: IC50 = 1.13 nM (pChEMBL 8.949999809265137)
Descriptors: MW 414.47, ALogP 3.97, HBA 6, HBD 3, PSA 104.82, QED 0.44
Compound (SMILES): CCCN(C(=O)Cn1nnc(-c2ccccc2)n1)c1ccccc1
InChIKey: KVPXUWIUGJEGLT-UHFFFAOYSA-N
Target: Ryanodine receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: E9Q401
Assay: Inhibition of Full length wild type mouse RyR2 expressed in Flp-In-T-REx-293 cells assessed as increase in Ca2+ release endoplasmic reticulum by flex-station 3 fluorometer analysis
Measurement: EC50 = 29400 nM (pChEMBL 4.53000020980835)
Descriptors: MW 321.38, ALogP 2.78, HBA 5, HBD 0, PSA 63.91, QED 0.7
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(C(=O)O)cc3)cc3[nH]c(=O)ccc23)c(=O)[nH]1
InChIKey: CBFWBIGEWCZBFG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin)
Measurement: IC50 = 2.12 nM (pChEMBL 8.670000076293945)
Descriptors: MW 443.46, ALogP 3.13, HBA 4, HBD 4, PSA 132.12, QED 0.38
Compound (SMILES): C=CCN1C[C@H](OCc2ccccc2)C[C@H]1CNC(=O)c1cc(CCCF)cc(OC)c1OC
InChIKey: UDVAQYIDEGUIPQ-XZOQPEGZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human D2L receptor expressed in HEK cells measured after 60 mins by gamma counting method
Measurement: Ki = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 470.59, ALogP 4.18, HBA 5, HBD 1, PSA 60.03, QED 0.45
Compound (SMILES): O=C1Nc2ccccc2/C1=C1/Nc2ccc(C(=O)NCC3CCN(C(=O)CCl)CC3)cc2C1=O
InChIKey: SVKJPENABBWJPQ-DQRAZIAOSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Inhibition of GPX4 (unknown origin) incubated for 1 hr by absorbance based assay
Measurement: IC50 = 6480 nM (pChEMBL 5.190000057220459)
Descriptors: MW 478.94, ALogP 2.87, HBA 5, HBD 3, PSA 107.61, QED 0.46
Compound (SMILES): N#Cc1ccc2cc(-c3n[nH]c4c3C3(CCC3)N(C(=O)NC3CC3)C4)[nH]c2c1
InChIKey: ZVBPPXGSPBELIA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: O60331
Assay: Inhibition of N-terminal 6His-tagged full-length recombinant human PIP5K1C expressed in baculovirus infected Sf21 cells using PI4P/PS as substrate incubated for 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 372.43, ALogP 3.5, HBA 3, HBD 3, PSA 100.6, QED 0.64
Compound (SMILES): COc1ccc(NC(=O)c2cc3c(C#Cc4csc(C)n4)ncnc3n2C)cc1
InChIKey: MYCLXRKBFGVTSJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 expressed in HEK293 assessed as decrease in intracellular calcium incubated for 30 mins by Fluo-6 calcium dye based FLIPR assay
Measurement: IC50 = 236.1 nM (pChEMBL 6.630000114440918)
Descriptors: MW 403.47, ALogP 3.39, HBA 7, HBD 1, PSA 81.93, QED 0.53
Compound (SMILES): Cc1nn(C)c(C)c1Cc1nnc(-c2sc3ccccc3c2NC2CCNCC2)o1
InChIKey: ZUKNBZPXSLZPIG-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9U419
Assay: Binding affinity to Plasmodium falciparum NMT assessed as inhibition constant using GSNKSKPKDASQRRR-NH2 as peptide substrate
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 422.56, ALogP 4.06, HBA 8, HBD 2, PSA 80.8, QED 0.5
Compound (SMILES): Cc1ccc(CN2C(=O)S/C(=C\c3ccc(OCc4ccccc4)s3)C2=O)cc1
InChIKey: PQIOLQSYDABIRM-MOSHPQCFSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma in HEK293 cells assessed as transactivation incubated for 5 to 10 mins by microplate reader analysis
Measurement: EC50 = 2011 nM (pChEMBL 5.699999809265137)
Descriptors: MW 421.54, ALogP 5.87, HBA 5, HBD 0, PSA 46.61, QED 0.47
Compound (SMILES): CCC(Oc1cc(Cl)ccc1Cl)c1nc(Nc2ccccc2)nc(N2CCN(C)CC2)n1
InChIKey: IGMNWVAHYACLEO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by Microbeta plate reader based analysis
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 473.41, ALogP 5.2, HBA 7, HBD 1, PSA 66.41, QED 0.51
Compound (SMILES): O=C(CCOC[C@@H]1CCN1c1cn[nH]c(=O)c1C(F)(F)F)N1CCN2c3ncc(Cl)cc3OC[C@@H]2C1
InChIKey: IHMJGOPWJYAQLC-GJZGRUSLSA-N
Target: Protein mono-ADP-ribosyltransferase TIPARP (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z3E1
Assay: Inhibition of PARP7 (unknown origin) using histone as substrate incubated for 1 hr by chemiluminescence assay
Measurement: IC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 528.92, ALogP 1.93, HBA 8, HBD 1, PSA 103.89, QED 0.57
Compound (SMILES): Cn1c(C(=O)Nc2ccccc2)cc2c(C#Cc3ccccc3)ncnc21
InChIKey: KNAZGWHUHOMMQG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 expressed in HEK293 assessed as decrease in intracellular calcium incubated for 30 mins by Fluo-6 calcium dye based FLIPR assay
Measurement: IC50 = 75.4 nM (pChEMBL 7.119999885559082)
Descriptors: MW 352.4, ALogP 3.62, HBA 4, HBD 1, PSA 59.81, QED 0.56
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)Cc2ccccc2)cc1.Cl
InChIKey: GUZVWUNPFOZNRE-FWOASIKKSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney CD13 using L-leucine-p-nitroanilide as substrate incubated for 30 mins by microplate reader analysis
Measurement: IC50 = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 594.76, ALogP 1.4, HBA 7, HBD 6, PSA 165.89, QED 0.13
Compound (SMILES): Cc1nn2c(-c3ccc(Br)cc3)ccnc2c1C(N)=O
InChIKey: OGJHYZPOJBSQJC-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human recombinant TrkA using Poly (Glu,Tyr) 4:1 as substrate in presence of ATP by kinase-Glo luminescence assay
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 331.17, ALogP 2.57, HBA 4, HBD 1, PSA 73.28, QED 0.78
Compound (SMILES): O=C(CN1C/C(=C\c2ccccc2Br)C(=O)/C(=C/c2ccccc2Br)C1)NCCOCCOCCOCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIKey: MSJQVDOQEDVIAO-KBWMUOTDSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Binding affinity to DYRK2 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 29700 nM (pChEMBL 4.53000020980835)
Descriptors: MW 921.64, ALogP 4.24, HBA 11, HBD 3, PSA 172.68, QED 0.09
Compound (SMILES): CC1=C(OC(=O)/C=C/c2ccccc2)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)NCc4nc(C)c(C)nc4C)CC[C@]3(C)CC[C@]12C
InChIKey: FRYSNRRDKCJCDD-MAYJLFPOSA-N
Target: Peroxiredoxin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06830
Assay: Inhibition of PRDX1 (unknown origin) in presence of cofactor A/cofactor B/NADPH incubated for 25 mins
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 713.96, ALogP 9.34, HBA 6, HBD 1, PSA 98.25, QED 0.24
Compound (SMILES): COc1ccc(C(=C[C@@H]2COC[C@H]2S(=O)(=O)c2nnc(-c3ccc(Cl)cc3)[nH]2)c2ccc(OC)cc2)cc1
InChIKey: SUEWVYXWEDEBMC-QFQXNSOFSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease expressed in Escherichia coli BL21 (DE3) Rosetta competent cells using DabcylKNSTLQSGLRKE-Edan as fluorescence substrate preincubated for 60 mins followed by substrate addition and measured after 20 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 552.05, ALogP 5.06, HBA 7, HBD 1, PSA 103.4, QED 0.33
Compound (SMILES): C=CCN1C[C@H](OC(=O)Nc2ccccc2C)C[C@H]1CNC(=O)c1cc(CCCF)cc(OC)c1OC
InChIKey: ZTEUONPYEGTUMM-FCHUYYIVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human D2L receptor expressed in HEK cells measured after 60 mins by gamma counting method
Measurement: Ki = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 513.61, ALogP 4.52, HBA 6, HBD 2, PSA 89.13, QED 0.41
Compound (SMILES): O=C(Cn1nnc(-c2cccc(F)c2)n1)N1CCc2ccccc21
InChIKey: JREPBVJEEDKALC-UHFFFAOYSA-N
Target: Ryanodine receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: E9Q401
Assay: Inhibition of Full length wild type mouse RyR2 expressed in Flp-In-T-REx-293 cells assessed as increase in Ca2+ release endoplasmic reticulum by flex-station 3 fluorometer analysis
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 323.33, ALogP 2.07, HBA 5, HBD 0, PSA 63.91, QED 0.74
Compound (SMILES): CCC(Oc1cccc(Cl)c1Cl)c1nc(Nc2ccccc2)nc(N2CCN(C)CC2)n1
InChIKey: ONPULWXCGHHFCO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by Microbeta plate reader based analysis
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 473.41, ALogP 5.2, HBA 7, HBD 1, PSA 66.41, QED 0.51
Compound (SMILES): N#Cc1ccc(Cn2c(-c3nonc3N)nc3cccc(F)c32)nn1
InChIKey: YVTLETRYRVKLCU-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB14
Assay: Inhibition of human KCNK13 transfected in HEK293 cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 336.29, ALogP 1.52, HBA 9, HBD 1, PSA 132.33, QED 0.6
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3ccc4ncccc4c3)cc3[nH]c(=O)ccc23)c(=O)[nH]1
InChIKey: LVKOPVQOKWZMQB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin)
Measurement: IC50 = 8.23 nM (pChEMBL 8.09000015258789)
Descriptors: MW 450.5, ALogP 3.98, HBA 4, HBD 3, PSA 107.71, QED 0.38
Compound (SMILES): CN(C(=O)Cn1nnc(-c2ccccc2)n1)c1ccccc1F
InChIKey: MKRBLNPAAFKDAY-UHFFFAOYSA-N
Target: Ryanodine receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: E9Q401
Assay: Inhibition of Full length wild type mouse RyR2 expressed in Flp-In-T-REx-293 cells assessed as increase in Ca2+ release endoplasmic reticulum by flex-station 3 fluorometer analysis
Measurement: EC50 = 859 nM (pChEMBL 6.070000171661377)
Descriptors: MW 311.32, ALogP 2.14, HBA 5, HBD 0, PSA 63.91, QED 0.74
Compound (SMILES): O=C1[C@@H]2CC=CC[C@@H]2C(c2cccc(OC/C=C/COc3ccc(-c4nn[nH]n4)cc3)c2)=NN1C1CCCCCC1
InChIKey: UGGPIPXIWDQRBE-NZMSKWGQSA-N
Target: DNA (cytosine-5)-methyltransferase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6K1
Assay: Inhibition of DNMT3A (unknown origin) using [3H]-SAM as substrate incubated for 1 hr by scintillation counter analysis
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 552.68, ALogP 5.73, HBA 7, HBD 1, PSA 105.59, QED 0.27
Compound (SMILES): Cc1ccc(-c2cc3nc(C(C)(C)C)[nH]c(=O)c3s2)cc1.Cl
InChIKey: LJPYMYFJNYSQFV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG incubated for 4 hrs by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 298.41, ALogP 4.26, HBA 3, HBD 1, PSA 45.75, QED 0.73
Compound (SMILES): CNCCCNC(=O)c1ccc2[nH]nc(-c3nc4ccc(N5CCOCC5)cc4[nH]3)c2c1
InChIKey: LVZXYQLZWKIZEY-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant wild type FLT3 kinase domain (unknown origin) using peptide substrate incubated for for 30 mins by HTRF assay
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 433.52, ALogP 2.28, HBA 6, HBD 4, PSA 110.96, QED 0.33
Compound (SMILES): CN1CC[C@@](O)(c2nnc(-c3cccc(-c4ccnc(Nc5cnn(C)c5Cl)n4)n3)s2)C1=O
InChIKey: PVAYUDWSTXYVOO-HXUWFJFHSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of human recombinant GST tagged NIK incubated for 2 hrs in presence of ATP by alpha screen assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 483.95, ALogP 2.24, HBA 11, HBD 2, PSA 134.84, QED 0.44
Compound (SMILES): CC(C)(C)n1cc(-c2ccnc(NCCCNS(=O)(=O)c3cccc(F)c3)c2)c(-c2cccc(O)c2)n1
InChIKey: SAWBNROBILVSAP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1 in presence of ATP
Measurement: IC50 = 6.81 nM (pChEMBL 8.170000076293945)
Descriptors: MW 523.63, ALogP 4.99, HBA 7, HBD 3, PSA 109.14, QED 0.27
Compound (SMILES): CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(OCC5(CN6CC(F)(F)C6)COC5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)C1
InChIKey: HNFUHNMKWYBWNI-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 901.42, ALogP 6.88, HBA 10, HBD 1, PSA 125.56, QED 0.18
Compound (SMILES): C/C=C/c1cc(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)ccn1
InChIKey: VCVDEHMGBUAFRX-HWKANZROSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type N-terminal GST-tagged EGFR (669 to 1210 residues) (unknown origin) using poly(Glu, Tyr) 4:1 as substrate preincubated with compound for 15 mins followed by substrate addition and measured after 50 mins in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 436.87, ALogP 6.39, HBA 6, HBD 1, PSA 69.16, QED 0.38
Compound (SMILES): C/C(=N\NC(=O)c1ccc(O)cc1)c1ccc(NC(=O)c2ccco2)cc1
InChIKey: LJQHVOYJPRTPPM-LPYMAVHISA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus H5N1 neuraminidase H274Y mutant
Measurement: IC50 = 21160 nM (pChEMBL 4.670000076293945)
Descriptors: MW 363.37, ALogP 3.39, HBA 5, HBD 3, PSA 103.93, QED 0.48
Compound (SMILES): CCC(Oc1cc(Cl)ccc1F)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: WYUFNZWNEWDSLQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by Microbeta plate reader based analysis
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 380.86, ALogP 2.53, HBA 7, HBD 1, PSA 80.4, QED 0.85
Compound (SMILES): COc1cc(-c2ccn3nc(Nc4cccc(CNC(=O)c5cccc(F)c5)n4)cc3n2)cnc1OC
InChIKey: PRXYMLOSAFSKGK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha (unknown origin) incubated for 1 hr in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 499.51, ALogP 4.02, HBA 9, HBD 2, PSA 115.56, QED 0.33
Compound (SMILES): NC(=O)C(NC(=O)c1cnc2ccc(-c3ccc4oc(N)nc4c3)cn12)c1ccccc1
InChIKey: GYJNKJXPIZGNEA-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) by ADP-Glo luminescent kinase assay
Measurement: IC50 = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 426.44, ALogP 2.68, HBA 7, HBD 3, PSA 141.54, QED 0.39
Compound (SMILES): COc1cccc(CN2C(=O)S/C(=C\c3ccc(Nc4cccc(Cl)c4)cc3)C2=O)c1
InChIKey: SFRTXCGTOOVGMB-XKZIYDEJSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma in HEK293 cells assessed as transactivation incubated for 5 to 10 mins by microplate reader analysis
Measurement: EC50 = 1621 nM (pChEMBL 5.789999961853027)
Descriptors: MW 450.95, ALogP 6.33, HBA 5, HBD 1, PSA 58.64, QED 0.44
Compound (SMILES): COC(=O)CN1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)O)cc3)o2)S/C1=N\c1ccccc1
InChIKey: DJGIMFTYZSLQLR-QUSCMMCHSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immuno proteosome beta5i subunit using Ac-ANW-AMC as substrate measured after 30 mins
Measurement: IC50 = 185.8 nM (pChEMBL 6.730000019073486)
Descriptors: MW 462.48, ALogP 4.42, HBA 7, HBD 1, PSA 109.41, QED 0.43
Compound (SMILES): C[C@H](CCCS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OS(=O)(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C.[Na+].[Na+]
InChIKey: NQZVBMLIKBIUNU-ZRXQDSHASA-L
Target: Beta-galactoside alpha-2,6-sialyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15907
Assay: Inhibition of recombinant human N-terminal His tagged ST6GAL1 (44 to 406 residues) by UPLC-based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 506.73, ALogP 5.14, HBA 5, HBD 2, PSA 117.97, QED 0.46
Compound (SMILES): CC(C)Oc1cc2nn(C34COC(C)(C3)C4)cc2cc1C(=O)Nc1cccn([C@H]2C[C@H]2F)c1=O
InChIKey: ZGYYNBOVNKZSEB-MULNXWOJSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) incubated for 1 hr in presence of ATP by Mesoscale assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 466.51, ALogP 3.8, HBA 7, HBD 1, PSA 87.38, QED 0.6
Compound (SMILES): Nc1nonc1-c1nc2c(F)cccc2n1Cc1ccncc1
InChIKey: NJMADHUDKHTZQS-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB14
Assay: Inhibition of human KCNK13 transfected in HEK293 cells
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 310.29, ALogP 2.25, HBA 7, HBD 1, PSA 95.65, QED 0.62
Compound (SMILES): Cc1nc(-c2c(C)nn3c(-c4ccccc4)ccnc23)no1
InChIKey: FYTKRHWUZSNWFH-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human recombinant TrkA using Poly (Glu,Tyr) 4:1 as substrate in presence of ATP by kinase-Glo luminescence assay
Measurement: IC50 = 2614 nM (pChEMBL 5.579999923706055)
Descriptors: MW 291.31, ALogP 3.06, HBA 6, HBD 0, PSA 69.11, QED 0.57
Compound (SMILES): O=C(/C=C/c1cc(O)ccc1O)Nc1nc2ccccc2s1
InChIKey: ZKZHYDCFBSQORW-VMPITWQZSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Inhibition of alpha-Syn (unknown origin) in PBS at pH 7.4 incubated for 72 hrs by ThT fluorescence assay
Measurement: IC50 = 3120 nM (pChEMBL 5.510000228881836)
Descriptors: MW 312.35, ALogP 3.36, HBA 5, HBD 3, PSA 82.45, QED 0.51
Compound (SMILES): CC(=O)OC1=C(C)C2=CC=C3[C@@](C)(CC[C@@]4(C)[C@@H]5C[C@](C)(C(=O)NCc6nc(C)c(C)nc6C)CC[C@]5(C)CC[C@]34C)C2=CC1=O
InChIKey: GQIRCCSYTZUQAX-MCLIRCHUSA-N
Target: Peroxiredoxin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06830
Assay: Inhibition of PRDX1 (unknown origin) in presence of cofactor A/cofactor B/NADPH incubated for 25 mins
Measurement: IC50 = 1472 nM (pChEMBL 5.829999923706055)
Descriptors: MW 625.85, ALogP 7.65, HBA 6, HBD 1, PSA 98.25, QED 0.35
Compound (SMILES): CC[C@H](C)[C@H]1C(=O)N(Cc2ccc(F)c3ccccc23)C[C@@H]2N(C(=O)NCc3ccc(Br)cc3)CCC(=O)N12
InChIKey: DEYTVXKXZOIAGM-QBLOJZIGSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human CLpP by measuring alpha-casein hydrolysis using alpha-casein as substrate preincubated for 10 mins followed by substrate addition and measured after 120 mins by Coomassie brilliant blue staining based SDS-PAGE assay
Measurement: EC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 595.51, ALogP 5.27, HBA 3, HBD 1, PSA 72.96, QED 0.42
Compound (SMILES): CC(Nc1cc(-c2cnn(CCCO)c2)cnc1N)c1cc(F)ccc1F
InChIKey: KKFTWZDCRUHOCZ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 373.41, ALogP 3.36, HBA 6, HBD 3, PSA 88.99, QED 0.59
Compound (SMILES): COc1ccc(-c2cc(-c3ccccc3)nc3[nH]nc(N)c23)cc1OC
InChIKey: PKZSCEAPZMUGIA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate measured after 15 to 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 9630 nM (pChEMBL 5.019999980926514)
Descriptors: MW 346.39, ALogP 3.89, HBA 5, HBD 2, PSA 86.05, QED 0.59
Compound (SMILES): C=CC(=O)Nc1cc(CN2CCOCC2)ccc1-c1cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c(C)c(N(CC)C(=O)C2CC2)c1
InChIKey: YWRMRNAKAKNECC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of human N-terminal His-tagged EZH2 (2 to end residues) using [3H]-SAM as substrate preincubated for 15 mins followed by substrate addition and measured after 180 mins by AlphaLISA assay
Measurement: IC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 625.77, ALogP 4.62, HBA 6, HBD 3, PSA 123.84, QED 0.27
Compound (SMILES): CN1CCCC(OC(=O)N(c2ccccc2)c2ccccc2)C1
InChIKey: ZDYWHUBLLDNCHL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO-K1 cell membrane assessed as inhibition constant incubated for 90 mins by competitive radioligand binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 310.4, ALogP 4.06, HBA 3, HBD 0, PSA 32.78, QED 0.86
Compound (SMILES): Cn1c(C(=O)Nc2ccc(I)cc2)cc2c(C#Cc3ccccc3)ncnc21
InChIKey: AWNCNEQCJBNGAK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 expressed in HEK293 assessed as decrease in intracellular calcium incubated for 30 mins by Fluo-6 calcium dye based FLIPR assay
Measurement: IC50 = 194.4 nM (pChEMBL 6.710000038146973)
Descriptors: MW 478.29, ALogP 4.23, HBA 4, HBD 1, PSA 59.81, QED 0.35
Compound (SMILES): COCCOc1ccc2nc(-c3n[nH]c4ccc(C(=O)NCCCN)cc34)[nH]c2c1
InChIKey: DOIMPEDBFWTTBQ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant wild type FLT3 kinase domain (unknown origin) using peptide substrate incubated for for 30 mins by HTRF assay
Measurement: IC50 = 0.273 nM (pChEMBL 9.5600004196167)
Descriptors: MW 408.46, ALogP 2.21, HBA 6, HBD 4, PSA 130.94, QED 0.31
Compound (SMILES): Cc1ccc(CN2C(=O)S/C(=C\c3ccc(Nc4ccccc4[N+](=O)[O-])s3)C2=O)cc1
InChIKey: FSIMDKUTJYDRCU-UNOMPAQXSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma in HEK293 cells assessed as transactivation incubated for 5 to 10 mins by microplate reader analysis
Measurement: EC50 = 926.6 nM (pChEMBL 6.03000020980835)
Descriptors: MW 451.53, ALogP 5.94, HBA 7, HBD 1, PSA 92.55, QED 0.28
Compound (SMILES): CN1N=C(c2cccc(OCCCCOc3ccc(-c4nn[nH]n4)cc3)c2)[C@H]2CC=CC[C@H]2C1=O
InChIKey: ATGOHUNNEVBYOA-XZOQPEGZSA-N
Target: DNA (cytosine-5)-methyltransferase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6K1
Assay: Inhibition of DNMT3A (unknown origin) using [3H]-SAM as substrate incubated for 1 hr by scintillation counter analysis
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 472.55, ALogP 3.86, HBA 7, HBD 1, PSA 105.59, QED 0.37
Compound (SMILES): CC(C)Cc1ccc(-c2cc(=O)c3c(O)cc(F)cc3o2)cc1
InChIKey: PYFZHHMTPVIFFK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate preincubated for 15 mins followed by enzyme addition and measured after 20 mins by fluorescence microplate reader analysis
Measurement: IC50 = 67270 nM (pChEMBL 4.170000076293945)
Descriptors: MW 312.34, ALogP 4.5, HBA 3, HBD 1, PSA 50.44, QED 0.77
Compound (SMILES): COc1ccc(-c2nnn(CC(=O)N(C)c3ccc(F)cc3)n2)cc1OC
InChIKey: QGCZJPHOOZUUAU-UHFFFAOYSA-N
Target: Ryanodine receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: E9Q401
Assay: Inhibition of Full length wild type mouse RyR2 expressed in Flp-In-T-REx-293 cells assessed as increase in Ca2+ release endoplasmic reticulum by flex-station 3 fluorometer analysis
Measurement: EC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 371.37, ALogP 2.16, HBA 7, HBD 0, PSA 82.37, QED 0.66
Compound (SMILES): Cc1ccc(-c2nn(-c3ccc(S(N)(=O)=O)cc3)cc2C(=O)NO)cc1
InChIKey: DRHORVWATOGGRC-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins followed by substrate addition and measured after 30 mins by spectrophotometric method
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 372.41, ALogP 1.61, HBA 6, HBD 3, PSA 127.31, QED 0.47
Compound (SMILES): Cn1cc(-c2cnn3c(N)cc([C@@H]4CCCNC4)nc23)cn1
InChIKey: XSORFODKYDJTGR-SNVBAGLBSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant CHK1 using CHKtide as substrate in presence of ATP by ADP-Glo luminescence kinase assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 297.37, ALogP 1.18, HBA 7, HBD 2, PSA 86.06, QED 0.74
Compound (SMILES): Cc1ccc(C2=CC(C)(C)Oc3ccc(NS(=O)(=O)c4ccc(C(=O)O)cc4)cc32)cc1
InChIKey: HJGHWKJMGWNFPU-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Antagonist activity at recombinant human RAR-alpha expressed in mammalian cells in presence of 9-cis-RA by luciferase reporter gene based transactivation assay
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 449.53, ALogP 5.1, HBA 4, HBD 2, PSA 92.7, QED 0.57
Compound (SMILES): CC(=O)N1CCC(c2ccc(-c3cc4nccnc4c(NC[C@@H]4CNCCO4)n3)cc2F)CC1
InChIKey: CPQXTCRENIMNFB-IBGZPJMESA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk (unknown origin) incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 464.55, ALogP 2.96, HBA 7, HBD 2, PSA 92.27, QED 0.6
Compound (SMILES): CNC(=O)c1ccsc1Nc1nc(Nc2ccc(N3CCC(N4CCCCC4)CC3)cc2)ncc1C(F)(F)F
InChIKey: VMWRMINOTAWTRV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human N-terminal GST-tagged FGFR1 (399 to 822 residues) expressed in baculovirus infected Sf9 cells incubated for 60 mins in presence of ATP by ADP-Glo luminescence microplate reader assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 559.66, ALogP 5.86, HBA 8, HBD 3, PSA 85.42, QED 0.33
Compound (SMILES): Cc1ccc(CN2C(=O)S/C(=C\c3ccc(Oc4ccccc4)s3)C2=O)cc1
InChIKey: HHANBPMOIARBKR-UYRXBGFRSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma in HEK293 cells assessed as transactivation incubated for 5 to 10 mins by microplate reader analysis
Measurement: EC50 = 2744 nM (pChEMBL 5.559999942779541)
Descriptors: MW 407.52, ALogP 6.09, HBA 5, HBD 0, PSA 46.61, QED 0.48
Compound (SMILES): C=CCN1C[C@H](OCCCNC(=O)c2ccc(-c3ccsc3)cc2)C[C@H]1CNC(=O)c1cc(CCCF)cc(OC)c1OC
InChIKey: OYQMOAPXBDHMCQ-URLMMPGGSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human D3 receptor expressed in CHO-K1 cells assessed as inhibition of dopamine-induced beta-arrestin recruitment preincubated for 30 mins followed by dopamine addition and measured after 90 mins by pathhunter assay
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 623.79, ALogP 5.53, HBA 7, HBD 2, PSA 89.13, QED 0.15
Compound (SMILES): Cn1cc2c(n1)C(=O)NCCn1cc(cn1)-c1ccc(=O)n(n1)Cc1cccc(c1)C(=O)N2
InChIKey: WGAIHKWWBXYAKM-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Enzymatic Assay: IRAK4 is a human purified recombinant enzyme (His-TEV-IRAK4 (1-460)). In this assay, IRAK4 hydrolyses ATP, autophosphorylates and phosphorylates a Serine/Threonine generic peptidic substrate (STK: 61ST1BLC from CisBio International). Measurement of IRAK-4 inhibition is performed in 384-well format based on a luminescence assay (ADP-Glo Kinase Assay from Promega). Purified human recombinant IRAK4 (0.3 ug/ml) and serial diluted compounds in DMSO (range of concentration from 10 uM to 0.5 nM) or controls (1% DMSO) are incubated for 15 minutes at RT in assay buffer containing 50 mM Hepes pH 7.0, Fatty acid-free BSA 0.1%, Dithiothreitol (DTT) 2 mM, MgCl2 10 mM, EGTA 0.5 mM, Triton X-100 0.01%, MnCl2 5 mM. The kinase reaction is then initiated by the addition of ATP (2 uM) and the peptidic substrate STK1-biotin peptide (300 nM). After 2 hours of incubation at RT, the reaction is stopped and the unconsumed ATP depleted by the addition of ADP-Glo Reagent according to supplier instructions. After 40 minutes of incubation at RT, the Kinase Detection Reagent is then added to the assay plate according to supplier instructions. After 20 minutes of incubation at RT, the luminescence signal is measured with a plate-reading luminometer (PerkinElmer Envision or equivalent reader).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 444.46, ALogP 0.88, HBA 9, HBD 2, PSA 128.73, QED 0.41
Compound (SMILES): C=CCN1C[C@H](OC(=O)Nc2ccsc2)C[C@H]1CNC(=O)c1cc(CCCF)cc(OC)c1OC
InChIKey: IPSCKONIPWPNAA-VQTJNVASSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human D2L receptor expressed in HEK cells measured after 60 mins by gamma counting method
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 505.61, ALogP 4.27, HBA 7, HBD 2, PSA 89.13, QED 0.42
Compound (SMILES): C[C@H](CCCOS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.[K+]
InChIKey: IDTYSHBPDNXECB-PDWFKUSUSA-M
Target: Beta-galactoside alpha-2,6-sialyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15907
Assay: Inhibition of recombinant human N-terminal His tagged ST6GAL1 (44 to 406 residues) by UPLC-based assay
Measurement: IC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 442.66, ALogP 5.24, HBA 4, HBD 2, PSA 83.83, QED 0.43
Compound (SMILES): Cn1c(-c2n[nH]c3c2C2(CCC2)N(C(=O)NC2CC2)C3)cc2ccccc21
InChIKey: SBSBHKKODVDLTC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: O60331
Assay: Inhibition of N-terminal 6His-tagged full-length recombinant human PIP5K1C expressed in baculovirus infected Sf21 cells using PI4P/PS as substrate incubated for 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.45, ALogP 3.64, HBA 3, HBD 2, PSA 65.95, QED 0.73
Compound (SMILES): Cc1ccc(-c2nn(-c3ccc(S(N)(=O)=O)cc3)cc2C(=O)NNC(N)=O)cc1
InChIKey: NNDUKLGCUXMQHP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins followed by substrate addition and measured after 30 mins by spectrophotometric method
Measurement: IC50 = 832 nM (pChEMBL 6.079999923706055)
Descriptors: MW 414.45, ALogP 0.81, HBA 6, HBD 4, PSA 162.2, QED 0.46
Compound (SMILES): CCOC(=O)c1cc(-c2ccccc2)n(-c2ccc(S(N)(=O)=O)cc2)n1
InChIKey: ALXQQOQOXOQEDX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human CA9 assessed as inhibition constant
Measurement: Ki = 225.3 nM (pChEMBL 6.650000095367432)
Descriptors: MW 371.42, ALogP 2.36, HBA 6, HBD 1, PSA 104.28, QED 0.69
Compound (SMILES): O=C(NC1CC1)N1Cc2[nH]nc(-c3cc4ccc(F)cc4[nH]3)c2C12CCC2
InChIKey: YZHSCRJGVNPXBH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: O60331
Assay: Inhibition of N-terminal 6His-tagged full-length recombinant human PIP5K1C expressed in baculovirus infected Sf21 cells using PI4P/PS as substrate incubated for 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 365.41, ALogP 3.76, HBA 2, HBD 3, PSA 76.81, QED 0.65
Compound (SMILES): COc1ccc(COc2ccc(Cn3cnc4ccccc43)cc2OC)cc1
InChIKey: MKBCZXPMSLSGOM-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of N-terminal GST-fused human CSF1R (538 to 972 residues) expressed in Sf21 insect cells preincubated for 15 mins followed by substrate addition and measured after 2 hrs in presence of ATP by fluorescence based analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 374.44, ALogP 4.68, HBA 5, HBD 0, PSA 45.51, QED 0.47
Compound (SMILES): CSCCN1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)O)cc3)o2)S/C1=N\c1ccccc1
InChIKey: IDPMHGUIEQRHNK-PSYZWBJOSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immuno proteosome beta5i subunit using Ac-ANW-AMC as substrate measured after 30 mins
Measurement: IC50 = 169.2 nM (pChEMBL 6.769999980926514)
Descriptors: MW 464.57, ALogP 5.61, HBA 6, HBD 1, PSA 83.11, QED 0.46
Compound (SMILES): CN1CC[C@@](O)(c2cc(-c3cccc(-c4ccnc(Nc5cnn(C)c5C5CC5)n4)n3)no2)C1=O
InChIKey: RGYSAOKFONRWME-XMMPIXPASA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of human recombinant GST tagged NIK incubated for 2 hrs in presence of ATP by alpha screen assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 472.51, ALogP 2.6, HBA 10, HBD 2, PSA 135.09, QED 0.43
Compound (SMILES): Cc1ccc(-c2cc3nc(NC4CCC4)[nH]c(=O)c3s2)cc1.Cl
InChIKey: UWRSGJLOYXZBSW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG incubated for 4 hrs by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 311.41, ALogP 3.92, HBA 4, HBD 2, PSA 57.78, QED 0.77
Compound (SMILES): NC[C@@H]1CCN(c2nc(-c3ccc(N4CCOCC4)cc3)cc3nccnc23)C1
InChIKey: DNXJVCZBTFVYFU-INIZCTEOSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk in human RBL-2H3 cells assessed as DNP-BSA-induced beta-hexosaminidase secretion preincubated with compound for 20 mins followed by DNP-BSA induction for 45 mins and 1.5 hrs of 4Nitrophenyl N-acetyl-beta-D-glucosaminide substrate addition
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 390.49, ALogP 2.31, HBA 7, HBD 1, PSA 80.4, QED 0.73
Compound (SMILES): CS(=O)(=O)N1CCN(c2ccc(-c3cc4nccnc4c(NC[C@@H]4CNCCO4)n3)cc2F)CC1
InChIKey: URWLZYRKQMJGBE-KRWDZBQOSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk (unknown origin) incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 501.59, ALogP 1.31, HBA 9, HBD 2, PSA 112.58, QED 0.52
Compound (SMILES): CC[C@H](C)[C@H]1C(=O)N(Cc2cccc3ccccc23)C[C@@H]2N(C(=O)NCC3CCOCC3)CCC(=O)N12
InChIKey: INSWGMXQPRXHGR-FESMNKHTSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human CLpP by measuring alpha-casein hydrolysis using alpha-casein as substrate preincubated for 10 mins followed by substrate addition and measured after 120 mins by Coomassie brilliant blue staining based SDS-PAGE assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 506.65, ALogP 3.59, HBA 4, HBD 1, PSA 82.19, QED 0.65
Compound (SMILES): CCC(Oc1cc(Cl)cc(Cl)c1)c1nc(Nc2ccncc2)nc(N2CCN(C)CC2)n1
InChIKey: CYTWSFCTEHSEGC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by Microbeta plate reader based analysis
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 474.4, ALogP 4.6, HBA 8, HBD 1, PSA 79.3, QED 0.53
Compound (SMILES): Cc1cccc(NCc2nc3cc(C(=O)NO)ccc3n2C)c1
InChIKey: FDAOUDSIEQOAKO-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) preincubated for 10 mins followed by substrate addition measured for 1 hr by fluorescence based assay
Measurement: IC50 = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 310.36, ALogP 2.61, HBA 5, HBD 3, PSA 79.18, QED 0.51
Compound (SMILES): COc1cc(-c2ccn3nc(Nc4cccc(CNC(=O)c5ccc(OC(F)(F)F)cc5)n4)cc3n2)cnc1OC
InChIKey: BUOSMKAGFRTJKQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha (unknown origin) incubated for 1 hr in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 565.51, ALogP 4.78, HBA 10, HBD 2, PSA 124.79, QED 0.26
Compound (SMILES): O=S(=O)(Cc1ccc2cnccc2c1)c1nnc(-c2ccc(Cl)cc2)o1
InChIKey: LXLFKRYIQOAYEK-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease expressed in Escherichia coli BL21 (DE3) Rosetta competent cells using DabcylKNSTLQSGLRKE-Edan as fluorescence substrate preincubated for 60 mins followed by substrate addition and measured after 20 mins by FRET assay
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 385.83, ALogP 3.91, HBA 6, HBD 0, PSA 85.95, QED 0.53
Compound (SMILES): C=CS(=O)(=O)c1cccc(CCOc2cc(Cl)ccc2Oc2cc(Cl)cc(C#N)c2)c1
InChIKey: XLRCRPDXURBDNK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase using r(A)350 template and d(T)16 primer as substrate preincubated for 1 hr before adding substrate by PicoGreen EnzChek Reverse Transcriptase Assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 474.37, ALogP 6.2, HBA 5, HBD 0, PSA 76.39, QED 0.39
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnc2ccc(-c3ccc4oc(N)nc4c3)cn12
InChIKey: GULTVWSPBDOPAF-SFHVURJKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by ADP-Glo luminescent kinase assay
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 440.46, ALogP 2.55, HBA 7, HBD 3, PSA 141.54, QED 0.37
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(C(=O)NO)c(-c3ccc(Br)cc3)n2)cc1
InChIKey: YHEAQWZITWOPOY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins followed by substrate addition and measured after 30 mins by spectrophotometric method
Measurement: IC50 = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 437.28, ALogP 2.07, HBA 6, HBD 3, PSA 127.31, QED 0.43
Compound (SMILES): COc1ccc(-c2ccccc2Cc2nc(N3CCC(CCO)CC3)c(C#N)c(=O)[nH]2)cn1
InChIKey: URMVHGQXPDBOLP-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of PDE9A (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 445.52, ALogP 2.9, HBA 7, HBD 2, PSA 115.13, QED 0.57