lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1nc(C(C)C)ccc1-c1cnc2sc(N3CCC(O)(CN)CC3)nn12
InChIKey: FKWJZFVLAJSQLZ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Kinase Biological Assay: Binding reactions were assembled by combining kinases, liganded affinity beads, and test compounds in 1× binding buffer (20% SeaBlock, 0.17×PBS, 0.05% Tween 20, 6 mM DTT). Test compounds were prepared as 111× stocks in 100% DMSO. Kds were determined using an 11-point 3-fold compound dilution series with three DMSO control points. All compounds for Kd measurements are distributed by acoustic transfer (non-contact dispensing) in 100% DMSO. The compounds were then diluted directly into the assays such that the final concentration of DMSO was 0.9%. All reactions performed in polypropylene 384-well plate. Each was a final volume of 0.02 ml. The assay plates were incubated at room temperature with shaking for 1 hour and the affinity beads were washed with wash buffer (1×PBS, 0.05% Tween 20). The beads were then re-suspended in elution buffer (1×PBS, 0.05% Tween 20, 0.5 μM non-biotinylated affinity ligand) and incubated at room temperature with shaking for 30 minutes. The kinase concentration in the eluates was measured by qPCR. Binding constants (Kds) were calculated with a standard dose-response curve using the Hill equation: Response=Background+(Signal−Background)/[1+(KdHill Slope/DoseHill Slope)]
Measurement: Kd > 100 nM (pChEMBL 7)
Descriptors: MW 416.55, ALogP 2.66, HBA 9, HBD 2, PSA 101.8, QED 0.64
Compound (SMILES): COc1cc(CCc2cc(NCc3ccccc3-n3ccnc3)n[nH]2)cc(OC)c1
InChIKey: WIPDDILQGPCCKI-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant N-terminal GST-tagged human FGFR1 (398 to 822 residues) expressed in baculovirus expression system using IGF-1Rtide peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hrs in the presence of ATP by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 403.49, ALogP 4.01, HBA 6, HBD 2, PSA 76.99, QED 0.44
Compound (SMILES): C[C@H](CC[C@](C)(O)C1CC1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: FEGRCLVMYKTTDC-FBIXSMBYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Positive allosteric modulation of recombinant human GluN1/GluN2A 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 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 428.7, ALogP 6.89, HBA 2, HBD 2, PSA 40.46, QED 0.47
Compound (SMILES): C=CC(=O)Nc1cc(N2CCC(N(C)C)CC2)cc(F)c1Nc1n[nH]c2ccc(O[C@H](C)c3c(Cl)cncc3Cl)cc12
InChIKey: DDXOUGXVJORORH-QGZVFWFLSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal 6His-tagged FGFR4 (unknown orgin) (445 to 753 residues) expressed in Rosetta (NEB) cells using Tyr 04 peptide as substrate incubated for 1 hr in presence of 150 uM ATP by FRET based Z'-LYTE assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 612.54, ALogP 6.94, HBA 7, HBD 3, PSA 98.41, QED 0.18
Compound (SMILES): COc1cc(C)[nH]c(=O)c1CNC(=O)c1cccc2c1cc(C)n2[C@H](C)C1CCOCC1
InChIKey: YMYDGZPZCSJMJS-QGZVFWFLSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild-type EZH2 in PRC2 complex (unknown origin) using monomethylated H3K27 as substrate by radiometric assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 437.54, ALogP 3.87, HBA 5, HBD 2, PSA 85.35, QED 0.61
Compound (SMILES): Cc1ccccc1C1C(=O)N(C)c2cnc(Nc3ccc(S(=O)(=O)NCC4CC4)cc3)nc2N1C
InChIKey: ZETIGJJLCPNAGG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of recombinant full length N-terminal GST -tagged human MST1 expressed in baculovirus infected Sf9 insect cells using KKSRGDYMTMQIG as substrate incubated for 1 hr in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 492.61, ALogP 3.37, HBA 7, HBD 2, PSA 107.53, QED 0.52
Compound (SMILES): Cc1c[nH]nc1CN1CCN(c2nc(-c3[nH]c(C)c4c3CCCC4=O)cs2)CC1
InChIKey: NMLXMNVJOHDFQA-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF9
Assay: Inhibition of His6-tagged BAZ2A (unknown origin) (1796 to 1899 residues) using H3K(Ac)14 substrate by AlphaScreen assay
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 410.55, ALogP 3.32, HBA 6, HBD 2, PSA 80.91, QED 0.69
Compound (SMILES): CN(C)CC(=O)N1CCC(n2cc(Nc3nc(NC4(C)CC4)c4c(=O)n(C)ccc4n3)cn2)CC1
InChIKey: JRIKPOYKWFZULJ-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human recombinant IRAK4 assessed as unphosphorylated KKARFSRFAGSSPSQSSMVAR peptide substrate measured after 2 hrs by LC-MS/MS analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 479.59, ALogP 1.96, HBA 10, HBD 2, PSA 113.21, QED 0.53
Compound (SMILES): N#CC1(NC(=O)[C@@H]2CCCC[C@H]2c2nn(-c3ccc(F)cc3)cc2-c2ccc(N3CCS(=O)(=O)CC3)cc2)CC1
InChIKey: MGGVXFSORZOPTL-CLJLJLNGSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human Cathepsin K
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 561.68, ALogP 4.36, HBA 7, HBD 1, PSA 108.09, QED 0.48
Compound (SMILES): CCc1cc(=O)n2nc(NCCN3CCN(C(=O)Oc4ccccc4)CC3)sc2n1
InChIKey: FCMGOSOOEHXCSG-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Activation of human ACKR3 overexpressed in CHO-K1 cells assessed as induction of beta-arrestin recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 428.52, ALogP 1.94, HBA 9, HBD 1, PSA 92.07, QED 0.64
Compound (SMILES): CCOC(=O)N1c2ccccc2NC(=O)[C@]1(C#CC1CC1)C(F)(F)F
InChIKey: YLISVVOJYGYVMO-MRXNPFEDSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 352.31, ALogP 3.32, HBA 3, HBD 1, PSA 58.64, QED 0.79
Compound (SMILES): CCCCCc1nnc(-c2ccccc2)c(-c2ccccc2)n1
InChIKey: IIBMSVWOFAMFTG-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human Galphai2-fused GPR84 stably expressed in Flp-In-T-REx-293 cell membranes assessed as inhibition of PSB-16671-induced [35S]GTPgammaS binding preincubated for 15 mins followed by PSB-16671 addition and measured after 45 mins by liquid scintillation counting analysis
Measurement: IC50 = 7585.78 nM (pChEMBL 5.119999885559082)
Descriptors: MW 303.41, ALogP 4.94, HBA 3, HBD 0, PSA 38.67, QED 0.61
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)C(c1ccccc1)N(CC(=O)N[C@H](C)c1nc3c(C(N)=O)cccc3[nH]1)C(=O)N2
InChIKey: KDPQFXRDUUVUMM-WPUOIDIFSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) using biotinylated NAD+ as substrate by microplate reader method
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 563.62, ALogP 4.75, HBA 6, HBD 4, PSA 159.24, QED 0.22
Compound (SMILES): CC(C)(C)[C@H](NC(=O)C1CCCCC1)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
InChIKey: HDAXXCNMBNTMAB-KKFDQILXSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 Main protease using TAMRA-SITSAVLQSGFRKMK-DABCYL-OH fluorogenic peptide as substrate preincubated or 30 mins followed by substrate addition by FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 513.68, ALogP 2.12, HBA 5, HBD 3, PSA 131.4, QED 0.48
Compound (SMILES): Cc1[nH]cnc1-c1nccc2c1[nH]c1ccccc12
InChIKey: JYMJXRXSEUMGMU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5 (unknown origin)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 248.29, ALogP 3.41, HBA 2, HBD 2, PSA 57.36, QED 0.54
Compound (SMILES): COC(=O)c1ccc(COc2cccc([C@@H](NC(=O)O[C@H]3CN4CCC3CC4)c3ccccc3)c2)cc1
InChIKey: NGFTUHBZDQTYRM-NSOVKSMOSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-methylscopolamine from human muscarinic M3 receptor expressed in CHO-K1 cell membrane measured after 2 hr by Cheng-prusoff equation analysis
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 500.6, ALogP 4.96, HBA 6, HBD 1, PSA 77.1, QED 0.44
Compound (SMILES): CC(C)=CC1CC(C)(CCN)Oc2c1c(=O)n(C)c1ccccc21
InChIKey: PXNIXIGOMLEELK-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D2 (86 to 413 residues) (unknown origin) expressed in Escherichia coli BL21 using [3H-GMP] or [3H-AMP] as substrate incubated for 15 mins by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.44, ALogP 3.48, HBA 4, HBD 1, PSA 57.25, QED 0.88
Compound (SMILES): Cc1onc(-c2ccc(F)cc2)c1COc1ccc2c(n1)CCN(C(=O)c1ccno1)C2
InChIKey: UMFHAUNGEIGDID-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro151788 from human recombinant alpha5beta3gamma2 GABAA receptor stably expressed in HEK293 cell membrane assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 434.43, ALogP 3.95, HBA 7, HBD 0, PSA 94.49, QED 0.47
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(O[11CH3])nc(NCc3cccs3)n2)cc1
InChIKey: LCBPHWBIGQTLTF-BJUDXGSMSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 375.48, ALogP 3.23, HBA 7, HBD 1, PSA 81.18, QED 0.71
Compound (SMILES): CCc1nc(C(N)CC(C)C)nc2ccc(-c3ccncc3)cc12
InChIKey: FJTXVHJHSDVQNI-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of recombinant human GST-Xa-tagged-AAK1 (30 to 330 residues) using (5-FAM)-Aha-KEEQSQITSQVTGQIGWR-NH2 as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 320.44, ALogP 4.3, HBA 4, HBD 1, PSA 64.69, QED 0.76
Compound (SMILES): CCN(CC)CC.Cc1cc(-c2noc(=S)[nH]2)cc(N2C(=O)CC(=O)Nc3c2ccc2ccccc32)c1
InChIKey: OCMCFJHNKGQAJA-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4R transfected in HEK293 cells preincubated for 30 mins followed by CTP addition by fluorescence based assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 416.46, ALogP 4.87, HBA 5, HBD 2, PSA 91.23, QED 0.36
Compound (SMILES): O=c1cc(/N=N/N=P(CCP(=N/N=N/c2cc(=O)oc3ccccc23)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)c2ccccc2o1
InChIKey: KYZDSNSHJIAEDG-MLGMXDONSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 34.96 nM (pChEMBL 7.460000038146973)
Descriptors: MW 772.74, ALogP 10.3, HBA 6, HBD 0, PSA 134.58, QED 0.06
Compound (SMILES): Cc1ccc(NC(=O)CCc2cc(-c3cnc4[nH]ccc4c3)ccc2Cl)cc1C(F)(F)F
InChIKey: URERNPUOVOAZAR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) incubated in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 85.4 nM (pChEMBL 7.070000171661377)
Descriptors: MW 457.88, ALogP 6.78, HBA 2, HBD 2, PSA 57.78, QED 0.35
Compound (SMILES): N=C(N)N/N=C/c1ccc(N2CCN(c3ccc(/C=N/NC(=N)N)cc3)CC2)cc1
InChIKey: RTCPORDVFQNBQN-BKHCZYBLSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of soluble recombinant human furin using pyroGlu-Arg-Thr-Lys-Arg-AMC as substrate and measured by fluorescence assay
Measurement: Ki = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 406.5, ALogP 0.65, HBA 6, HBD 6, PSA 155, QED 0.24
Compound (SMILES): CC1(O)CCN(C[C@@H]2CCCN2c2ncc(Cn3cc(NC(=O)c4cncc(-c5c(C(F)F)ccc(Cl)c5F)n4)cn3)cn2)C1
InChIKey: AOTDMCPWTWDFEH-JGZNSJETSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein assessed as substrate hydrolysis using acetyl-K-P-R-AFC as substrate by spectrofluorometric analysis
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 642.09, ALogP 4.59, HBA 10, HBD 2, PSA 125.19, QED 0.27
Compound (SMILES): CON(C)C(=O)Oc1ccc(C2CC(=O)c3c(O)cc(OC(=O)N(C)OC)cc3O2)cc1
InChIKey: ODMAPYZVYSQENJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex AChE using acetylthiocholine as substrate incubated for 15 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 446.41, ALogP 3.08, HBA 9, HBD 1, PSA 124.07, QED 0.69
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)OCc3ccccc3)C(C)(C)S(=O)(=O)[C@H]12
InChIKey: FTFSSTKKUFSWQX-DUOVIKOCSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 Main protease using ALNDFSNSGSDVLYQPPQTSITSAVLQ/SGFRKMAFPS-NH2 as substrate preincubated for 45 to 75 mins followed by substrate addition measured after 6 mins by SPE-MS inhibition assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 585.68, ALogP 2.3, HBA 8, HBD 2, PSA 148.18, QED 0.32
Compound (SMILES): COc1ccc(CN(C)C2CCc3ccc(NS(=O)(=O)c4cc(-c5cccc(C(=O)N(C)C)c5)ccc4OC)cc32)cc1
InChIKey: AALQUECXBILQKO-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at OX1R (unknown origin)
Measurement: EC50 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 599.75, ALogP 5.99, HBA 6, HBD 1, PSA 88.18, QED 0.24
Compound (SMILES): O=c1[nH]c(=O)n(C2CC2)c2nc(Cc3nc4cc5c(cc4[nH]3)OCO5)n(Cc3ccccc3)c12
InChIKey: DYALZIDUQZQWAO-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: In Vitro Enzyme Activity Assay: These compounds according to the afore-mentioned examples were tested for tryptophan hydroxylase (TPH) inhibitory activity in a fluorescence-based in vitro assay, using recombinant human TPH1 (Swiss-Prot: P17752) and TPH2 (Swiss-Prot: Q8IWU9).The full-length coding sequences of human TPH1 and TPH2 were PCR amplified, ligated into a MBP fusion vector (pMalc2x, New England Biolabs, MA, USA) and transformed into SCS1 (Stratagene, CA, USA) to amplify plasmid DNA. For the overexpression of TPH proteins, the constructs were transformed into Rosetta (DE3) (Novagen®/EMD Millipore, MA, USA) and cultivated in terrific broth (TB) medium (AppliChem, Darmstadt, Germany) at 37° C. When the bacterial cultures reached an ≈2, expression was induced with 0.5 mM IPTG (AppliChem, Darmstadt, Germany) over night at 17° C. The purification of soluble proteins started with sonication-mediated cell disruption in lysis buffer (1×PBS pH 7.4, 0.5 M NaCl, 5% Glycerol+CHAPS, DTT, PMSF, benzonase), followed by affinity purification (MBPTrap, GE Healthcare, UK) and gel filtration (26/60 Superdex 200 prep grade, GE Healthcare, UK), according to the manufacturer's protocol. The quality of protein expression and solubility was controlled by SDS-PAGE and Coomassie blue staining.The enzymatic reaction was carried out in black 96-well flat bottom plates (Corning GmbH, Wiesbaden). TPH1 and TPH2 activities were measured in a reaction mixture containing 50 mM 4-Morpholineethanesulfonic acid (MES), pH 7.0, 40 μM tryptophan, 200 mM ammonium sulfate, 25 μM ferrous ammonium sulfate, 50 μM tetrahydrobiopterin, 25 μg/ml catalase, and 7 mM DTT. The reactions were initiated by adding TPH1 or TPH2 to a final concentration of 5 μg/ml. Initial velocity of the reactions was determined by following the change of fluorescence at 330 nm (excitation wavelength=300 nm) (Infinite M200, Tecan, Crailsheim).TPH1 and TPH2 inhibition was determined by measuring a compound dose response, using a serial dilution of a 5 mM DMSO stock solution. The potency of a given compound was calculated in GraphPad PRISM 6 software (San Diego, USA) with a Nonlinear Regression fit (log(inhibitor) vs. response-variable slope) using the relative fluorescence units (RFU) of the sample triplicates.
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 456.46, ALogP 2.47, HBA 8, HBD 2, PSA 119.82, QED 0.42
Compound (SMILES): COCCN1CCN(C(=O)CNC2CC2c2cc(F)cc(F)c2OCc2ccnc(F)c2)CC1
InChIKey: RUKOUNPQLPXRHS-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human LSD1 assessed as demethylase activity of LSD1 using Histone H3(1-20)K4me2 peptide as substrate incubated for 10 mins followed by substrate addition by peroxidase-coupled reaction assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 478.52, ALogP 2.31, HBA 6, HBD 1, PSA 66.93, QED 0.53
Compound (SMILES): CC(C)c1ccc(C(=O)c2c(N)c(C(N)=O)c3ccccn23)cc1
InChIKey: UDJNKZROMRFXAK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknG (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI73
Assay: Binding affinity to full length Mycobacterium tuberculosis protein kinase G expressed in Escherichia coli BL21 assessed as dissociation constant at 21 degreeC by fluorescence spectroscopy based
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 321.38, ALogP 2.97, HBA 4, HBD 2, PSA 90.59, QED 0.72
Compound (SMILES): O=C(c1ccc([18F])cc1)N(Cc1ccccc1)C1CCCCC1
InChIKey: WVNMMNCGRUJQPK-GJQNQZCXSA-N
Target: Advanced glycosylation end product-specific receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q15109
Assay: Binding affinity to RAGE (unknown origin) assessed as dissociation constant
Measurement: Kd = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 311.4, ALogP 4.8, HBA 1, HBD 0, PSA 20.31, QED 0.79
Compound (SMILES): Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CC[C@@H](N2CCCC2)C(=O)N3)oc2ccccc12
InChIKey: QFAZQNRZYGJMDK-RUCTVCJSSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Escherichia coli FabL assessed as measuring NADH consumption rate
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 458.56, ALogP 4.16, HBA 5, HBD 1, PSA 78.68, QED 0.58
Compound (SMILES): Cn1ncc(-c2cc(Cl)c3c(=O)[nH]nc(CN)c3c2)c1-c1sc2ccccc2c1C#N
InChIKey: QRSLYNZZAYJMFT-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 methyltransferase activity in MTAP knockout human HCT-116 cells assessed as inhibition of PRMT5-mediated SDMA modification level incubated for 96 hrs by In-cell Western analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 446.92, ALogP 4.19, HBA 7, HBD 2, PSA 113.38, QED 0.43
Compound (SMILES): CC(=O)c1ccc(C(=O)Nc2sccc2C(=O)NC(=O)OCC2CC2)cc1
InChIKey: UAQJKJZYHBFAKO-UHFFFAOYSA-N
Target: Decaprenylphosphoryl-beta-D-ribose oxidase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WJF1
Assay: Inhibition of Mycobacterium tuberculosis wild type DprE1 expressed in Escherichia coli BL21 DE3 assessed as formation of resorufin using FPR as substrate incubated for 10 mins by Amplex Red dye microplate assay
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 386.43, ALogP 3.48, HBA 6, HBD 2, PSA 101.57, QED 0.74
Compound (SMILES): CCCC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H]([C@@H](C)C(=O)O)CC[C@]5(C(=O)NCC(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: BARACQNQCSMTAJ-NTJBJDAQSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at FXR (unknown origin) expressed in HEK293T cells cotransfected with pCMV-Script-hFXR/pGL4.11-hSHP-Luciferase incubated for 24 hrs in presence of GW4064 by Steady-glo luciferase assay
Measurement: IC50 = 25700 nM (pChEMBL 4.590000152587891)
Descriptors: MW 615.85, ALogP 6.7, HBA 5, HBD 3, PSA 130, QED 0.26
Compound (SMILES): C=CC(=O)N1CCN(c2c3ccc(-c4cccc(F)c4)cc3nn2CCCO)CC1
InChIKey: HSZMCLVZKZIWPW-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Displacement of fluorescein tagged BID BH3 peptide from His-tagged recombinant BFL-1 (1 to 151 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant incubated for 24 hrs by fluorescence polarization-based competitive binding assay
Measurement: Ki = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 408.48, ALogP 3.06, HBA 5, HBD 1, PSA 61.6, QED 0.64
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(=O)CCCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3OC)ncc2C(F)(F)F)c1
InChIKey: XXBWDTDSMDBAQK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) incubated for 10 mins by HTRF KinEASE-TK assay
Measurement: IC50 = 614.4 nM (pChEMBL 6.210000038146973)
Descriptors: MW 868.87, ALogP 5.45, HBA 13, HBD 5, PSA 207.3, QED 0.06
Compound (SMILES): O=C(Nc1n[nH]c2cc(-c3cn([C@@H]4CN[C@H](C(=O)Nc5ccc(Cl)cc5Cl)C4)nn3)ccc12)C1CC1
InChIKey: SAYPRYYFORNPCK-YWZLYKJASA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 525.4, ALogP 4.02, HBA 7, HBD 4, PSA 129.62, QED 0.3
Compound (SMILES): COc1cc(-c2n[nH]c(C)c2-c2ccc(-c3cccc(S(N)(=O)=O)c3)cc2)ccn1
InChIKey: FLKSJWPFLMPHCZ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full-length wild type LRRK2 (unknown origin) using LRRKtide as substrate incubated for 1 hr in presence of ATP by TR-FRET based ADAPTA assay
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 420.49, ALogP 3.77, HBA 5, HBD 2, PSA 110.96, QED 0.51
Compound (SMILES): CN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(S(=O)(=O)NCCOCCOCCOCCNC(=O)C(O)C(O)NCCOCCOCCOCCNS(=O)(=O)c3cccc(C4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)c2)C1
InChIKey: XZINBWWCZGRBRS-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P48764
Assay: Inhibition of human NHE3 expressed in opossum kidney cells assessed as reduction in Na-HEPES buffer-mediated pH recovery in presence of NEH1 inhibitor ethyl isopropyl amiloride by BCECF-AM dye based fluorescence assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 1179.08
Compound (SMILES): OC(c1ccc([Si](Cc2ccccc2)(Cc2ccccc2)Cc2ccccc2)cc1)(C(F)(F)F)C(F)(F)F
InChIKey: WKXKAKRVCIDNQA-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity against human LXRalpha expressed in human HEK293T cells co-expressing CMX-GAL4N-hLXRalpha incubated for 24 hrs by reporter gene assay
Measurement: EC50 = 4980 nM (pChEMBL 5.300000190734863)
Descriptors: MW 544.61
Compound (SMILES): COCCOCCOCCOC(=O)/C(C#N)=C/c1ccc2cc(N3CCN(C)CC3)ccc2c1
InChIKey: VMCGTMUWVWWXNJ-HKOYGPOVSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to amyloid beta (1 to 42) (unknown origin) aggregates
Measurement: Kd = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 467.57, ALogP 2.72, HBA 8, HBD 0, PSA 84.26, QED 0.2
Compound (SMILES): Cc1ccc2c(c1)nc([C@H]1C[C@H](n3ccnc3CN)CN1C(=O)c1cnc3[nH]ccc3c1)n2Cc1ccc(Cl)cc1
InChIKey: DAQWYPCUWSCNSW-RPLLCQBOSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of N-terminal 6His-tagged full length human recombinant NNMT (1 to 264 residues) expressed in Escherichia coli BL21 (DE3) cells using S-adenosyl-L-methionine and NAM as substrate incubated for 22 to 24 hrs by RapidFire Mass Spectrometry
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 565.08, ALogP 5.41, HBA 7, HBD 2, PSA 110.65, QED 0.28
Compound (SMILES): CCn1cc(NC(=O)NCc2ccc(Cl)cc2)c2cc(-c3nc(CN4CCOCC4)cs3)ccc21
InChIKey: SAXIPEVUSDTOLP-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using FS-3 as substrate preincubated for 45 mins followed by substrate addition measured every 1 min for 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 32.1 nM (pChEMBL 7.489999771118164)
Descriptors: MW 510.06, ALogP 5.59, HBA 6, HBD 2, PSA 71.42, QED 0.34
Compound (SMILES): CN1CCN(c2ccc(Nc3nc(N)c(C(=O)c4ccc(Cl)cc4Cl)s3)cc2)CC1
InChIKey: LDYJFQFMUDGPPS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQ88
Assay: Binding affinity to wild type human partial length CDK11A (D391 to K730 residues) expressed in bacterial expression system assessed as dissociation constant by KdELECT assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 462.41, ALogP 4.76, HBA 7, HBD 2, PSA 74.49, QED 0.53
Compound (SMILES): C=CC(=O)Nc1ccc(OC)cc1Nc1n[nH]c2ccc(O[C@H](C)c3c(Cl)cncc3Cl)cc12
InChIKey: KQHLAONZLYYNLX-CYBMUJFWSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal 6His-tagged FGFR4 (unknown orgin) (445 to 753 residues) expressed in Rosetta (NEB) cells using Tyr 04 peptide as substrate incubated for 1 hr in presence of 150 uM ATP by FRET based Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 498.37, ALogP 6.28, HBA 6, HBD 3, PSA 101.16, QED 0.25
Compound (SMILES): COc1cc(/C=C2\N=C(Nc3ccc(N4CCN(C)CC4)cc3)NC2=O)ccc1O
InChIKey: HRVRSEHLJQHGFO-AQTBWJFISA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Mus musculus
UniProt: O35493
Assay: Inhibition of GST-fused mouse recombinant CLK4 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 407.47, ALogP 2.09, HBA 7, HBD 3, PSA 89.43, QED 0.67
Compound (SMILES): O=c1[nH][nH]c(=O)c2cc(OCc3ccsc3)ccc12
InChIKey: RFKWWUGSOVDNFF-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of human PARP-10 using NAD+ as substrate incubated for 10 mins by fluorescence based analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 274.3, ALogP 1.86, HBA 4, HBD 2, PSA 74.95, QED 0.77
Compound (SMILES): N#Cc1ccc(-n2ccc(CNC(=O)c3ccc(C(F)(F)F)cc3)n2)cc1C(F)(F)F
InChIKey: LHHUSZXTYKSVMG-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor (unknown origin) in human LNCap-ARR2PB-eGFP cells by measuring fluorescence intensity measured after 3 days by transcriptional assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 438.33, ALogP 4.71, HBA 4, HBD 1, PSA 70.71, QED 0.6
Compound (SMILES): O=c1ccc(-c2ccccc2O)nn1CCCCCCN1CCCCC1
InChIKey: OXUAUIAIYMIAGO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 4560 nM (pChEMBL 5.340000152587891)
Descriptors: MW 355.48, ALogP 3.66, HBA 5, HBD 1, PSA 58.36, QED 0.73
Compound (SMILES): CCc1nc2c(C)cc(-c3ccc(CN4CCSCC4)cc3)cn2c1NC(=O)OCc1ccc(F)c(F)c1
InChIKey: PTMRCLGFZPFXEV-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Negative allosteric modulation activity against human ATX using FS-3 as substrate preincubated for 45 mins followed by substrate addition and measured every 30 mins by multi-mode microplate reader
Measurement: IC50 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 536.65, ALogP 6.45, HBA 6, HBD 1, PSA 58.87, QED 0.29
Compound (SMILES): NNC(=O)c1nc(-c2ccc(C(F)(F)F)nc2)cc(N2CCc3ccccc3C2)n1
InChIKey: YFCUWRHIHVTALL-UHFFFAOYSA-N
Target: Utrophin (SINGLE PROTEIN), Mus musculus
UniProt: E9Q6R7
Assay: Modulation of mouse Utrophin in mouse myoblast expressing LUmdx assessed as upregulation of utrophin mRNA expression incubated for 24 hrs by cell-based luciferase reporter assay
Measurement: EC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 414.39, ALogP 2.72, HBA 6, HBD 2, PSA 97.03, QED 0.39
Compound (SMILES): CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)NCc1ccccc1)C2(C)C)C(C)(C)C
InChIKey: NJPUBJFSKWSUAL-LQCCLCBXSA-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-Lys-Thr-Ser-Ala-Val-Leu-Gln-Ser-Gly-Phe-Arg-Lys-Met-Glu-EDANS as fluorogenic substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence plate reader analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 638.81, ALogP 1.88, HBA 6, HBD 5, PSA 165.81, QED 0.25
Compound (SMILES): CC(=O)N(C)c1cc(Nc2ccccc2)cc(-c2ccnc(NC(=O)C3CCOCC3)c2)c1
InChIKey: MDAJVZNANJQUOT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: O60331
Assay: Inhibition of PIP5Kgamma (unknown origin)
Measurement: IC50 = 66.6 nM (pChEMBL 7.179999828338623)
Descriptors: MW 444.54, ALogP 4.84, HBA 5, HBD 2, PSA 83.56, QED 0.57
Compound (SMILES): Cc1ccc(-c2noc(-c3ccc(F)cc3NC(=O)CCCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)n2)cn1
InChIKey: GJMBVDIDEITXSR-DPZBCOQUSA-N
Target: 26S proteasome non-ATPase regulatory subunit 11 (SINGLE PROTEIN), Homo sapiens
UniProt: O00231
Assay: Binding affinity to biotinylated recombinant Rpn6 (unknown origin) assessed as dissociation constant by biolayer interferometry analysis
Measurement: Kd = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 609.73, ALogP 4.59, HBA 8, HBD 4, PSA 151.14, QED 0.15
Compound (SMILES): CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3cc(-c4cc(C)c(OCCO)c(C)c4)oc23)c1
InChIKey: NTRTUSHHLLPBQN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of C-terminal His6-tagged BRD4 BD1 (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 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 624.66, ALogP 6.29, HBA 8, HBD 2, PSA 120, QED 0.19
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)cc1C(F)(F)F)c1ccccc1
InChIKey: FPPAYVPIDJCRIG-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta pol domain (1819 to 2590 residues) expressed in Escherichia coli BL21 (DE3) cells preincubated for 15 mins followed by DNA and dNTP addition and measured after 120 mins by Picogreen dye fluorescence intensity analysis
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 327.73, ALogP 4.56, HBA 1, HBD 0, PSA 20.31, QED 0.81
Compound (SMILES): Nc1nc(NCCNC(=O)CCCNc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)nn1-c1ccc(-c2ccccc2)nn1
InChIKey: UNNSCNKCWPYRPP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) measured by FRET assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 623.68, ALogP 1.49, HBA 12, HBD 5, PSA 202.15, QED 0.11
Compound (SMILES): O=C(N[C@@H](Cc1coc2ccccc12)B(O)O)[C@H]1CCCO1
InChIKey: AXRZDEGVEPTORD-KGLIPLIRSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta-5i subunit using Suc-LLVY-AMC as substrate preincubated for 2 hrs followed by substrate addition and measured after 1 hr by fluorescence intensity assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 303.12
Compound (SMILES): CC(=O)Nc1n[nH]c2cc(Br)ccc12
InChIKey: RSQKXBFYFPFAKD-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Binding affinity to human DYRK1A (127 to 485 residues) expressed in Escherichia coli BL21 (DE3) cells assessed as dissociation constant by isothermal titration calorimetry assay
Measurement: Kd = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 254.09, ALogP 2.28, HBA 2, HBD 2, PSA 57.78, QED 0.82
Compound (SMILES): CCCCCCNC(=O)Nc1cc(-c2cccc([N+](=O)[O-])c2)sc1C(=O)O
InChIKey: XXUXYEPEOVIAPZ-UHFFFAOYSA-N
Target: Energy-coupling factor transporter transmembrane protein EcfT (SINGLE PROTEIN), Lactobacillus casei
UniProt: A0A510WMC0
Assay: Inhibition of Lactobacillus casei ECF-FolT assessed as inhibition of radiolabelled folic acid uptake pre-incubated for 10 mins followed tritium labeled folic acid addition measured after 30 mins by liquid scintillation analysis
Measurement: IC50 = 43300 nM (pChEMBL 4.360000133514404)
Descriptors: MW 391.45, ALogP 4.72, HBA 5, HBD 3, PSA 121.57, QED 0.32
Compound (SMILES): CNC(=O)c1cc(Nc2ccc(OC)cc2)cc(-c2ccnc(NC(=O)C3CCOCC3)c2)c1
InChIKey: KKPJKAAGFZRLBJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: O60331
Assay: Inhibition of PIP5Kgamma (unknown origin)
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 460.53, ALogP 4.23, HBA 6, HBD 3, PSA 101.58, QED 0.49
Compound (SMILES): CCn1c2ccccc2c2cc(Nc3ncnc4ccc(N)cc34)ccc21
InChIKey: ZKHXHSKJNKHJNN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (14 to 721 residues) (unknown origin) by western blot analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.43, ALogP 5.08, HBA 5, HBD 2, PSA 68.76, QED 0.44
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccn(-c2ccccc2)n1
InChIKey: WKGXHJXCBVCTDK-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW60
Assay: Inhibition of ELOVL1 (unknown origin) using C22-acyl-CoA as substrate by radiometric enzyme assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 277.33, ALogP 3.05, HBA 3, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): O=C(NCc1ccccc1)c1cccc(NC(=O)c2cccs2)c1
InChIKey: XFMCRBJMFJZSTH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using acetylthiocholine iodide or butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 97270 nM (pChEMBL 4.010000228881836)
Descriptors: MW 336.42, ALogP 3.93, HBA 3, HBD 2, PSA 58.2, QED 0.74
Compound (SMILES): Cc1ccccc1-c1cccc2c(CCCOc3cccc4c3CCCC4)c(C(=O)O)[nH]c12
InChIKey: XMMADTDLICKLMQ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of N-terminal GST-tagged Mcl-1 (171 to 327 residues) (unknown origin) expressed in Escherichia coli using fluor 647-labeled Bim peptide WIAQELRRIGDEFN as substrate incubated for 120 to 180 mins by TR-FRET assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 439.56, ALogP 6.73, HBA 2, HBD 2, PSA 62.32, QED 0.31
Compound (SMILES): O=C(N1CC2Cc3ccccc3C2C1)C1(c2ccc(Cl)cc2)CC1
InChIKey: CGHZLJNOPXYDNQ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 (unknown origin)
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 337.85, ALogP 4.17, HBA 1, HBD 0, PSA 20.31, QED 0.81
Compound (SMILES): C#CCN(C)CCCOc1cc(NC(=O)CCCCCCCCC(=O)NO)ccc1Cl
InChIKey: RJFPFHKFYMNRQP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin) expressed in mouse GL26 cells using 14C 5-hydroxytryptamine as substrate pre-incubated for 20 mins followed by substrate addition measured after 20 mins by liquid scintillation spectroscopy
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 452, ALogP 4.24, HBA 5, HBD 3, PSA 90.9, QED 0.15
Compound (SMILES): Cl.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(-c2c(O)c3ccccc3[nH]c2=O)cc1
InChIKey: TVOFDXGCYTXROH-BDQAORGHSA-N
Target: RuvB-like 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y265
Assay: Inhibition of RUVBL1 (unknown origin)
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 438.49, ALogP 3.89, HBA 4, HBD 5, PSA 124, QED 0.29
Compound (SMILES): CCN(CCCCCCn1nc(-c2cc(N(C)C)ccc2O)ccc1=O)Cc1ccccc1OC
InChIKey: WHSAAHBYBUISFJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 478.64, ALogP 4.77, HBA 7, HBD 1, PSA 70.83, QED 0.36
Compound (SMILES): COc1cc(N2CCN(CCCCCCCCCCCCNC(=O)CC34CC5CC(CC(C5)C3)C4)CC2)ccc1Nc1ncc2c(C)cc(=O)n(-c3cccc(N)c3)c2n1
InChIKey: IBJVWVMAZRVJBI-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Induction of AKT1 degradation in human NCI-H1975 cells assessed as reduction in AKT1 protein level incubated for 24 hrs under serum free medium by Western blot analysis
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 817.14, ALogP 9.17, HBA 10, HBD 3, PSA 130.64, QED 0.06
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)Nc1n[nH]c(C(F)(F)F)c1[C@]2(C)c1ccccc1
InChIKey: HSFYCTPGOPYGHQ-LJQANCHMSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of GSK3alpha (unknown origin) by ADP-glo analysis
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 375.39, ALogP 4.8, HBA 3, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): COc1cc(-c2ccc(C#N)cc2)ccc1Oc1cc(N)nc(Nc2ccc(C#N)cc2)n1
InChIKey: GHLSNPLVYIWBNS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using oligo(dT)16 as primer measured after 40 mins by picogreen-dye based spectrofluorometric analysis
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 434.46, ALogP 5.01, HBA 8, HBD 2, PSA 129.87, QED 0.43
Compound (SMILES): CC#CC(=O)Nc1cc(-c2cc3c(cn2)cc(-c2c(Cl)c(OC)cc(OC)c2Cl)c(=O)n3CC)c(OC)cc1N1C[C@H]2C[C@@H]1CO2
InChIKey: VDIDNMGZRIMBKL-WOJBJXKFSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of wild type FGFR1 (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA
Measurement: IC50 = 3069 nM (pChEMBL 5.510000228881836)
Descriptors: MW 663.56, ALogP 6.02, HBA 9, HBD 1, PSA 104.15, QED 0.23
Compound (SMILES): COc1ccccc1CC(=O)N(C)C1CCCc2ccc(NS(=O)(=O)c3cc(-c4cccc(C(=O)N(C)C)c4)ccc3OC)cc21
InChIKey: BYBSSFQICDINMK-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at OX1R (unknown origin)
Measurement: EC50 = 92.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 641.79, ALogP 5.95, HBA 6, HBD 1, PSA 105.25, QED 0.23
Compound (SMILES): C=CC(=O)Nc1cc(-c2cc3c(cn2)cc(-c2c(Cl)c(OC)cc(OC)c2Cl)c(=O)n3CC)c(OC)nc1N1CCN(CC)CC1
InChIKey: XFKCGDGYNRZJRQ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of wild type FGFR1 (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA
Measurement: IC50 = 80.8 nM (pChEMBL 7.090000152587891)
Descriptors: MW 667.59, ALogP 5.74, HBA 10, HBD 1, PSA 111.05, QED 0.21
Compound (SMILES): c1cc(Oc2cn(C3CC3)nc2C2CCOCC2)cc(Nc2ccn3ncnc3c2)n1
InChIKey: KNIGEIPLUNXHRI-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin)
Measurement: IC50 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 417.47, ALogP 4.09, HBA 9, HBD 1, PSA 91.39, QED 0.51
Compound (SMILES): O=P(O)(O)c1nc2ccc(Br)cc2nc1P(=O)(O)O
InChIKey: OPZPBBWWIDJKDB-UHFFFAOYSA-N
Target: Collagenase ColQ1 (SINGLE PROTEIN), Bacillus cereus
UniProt: B9J3S4
Assay: Inhibition of Bacillus cereus collagenase unit of N-terminal His6-tagged ColQ1 expressed in Escherichia coli NiCo21(DE3) cells incubated for 144 seconds by FRET based assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 369, ALogP 0, HBA 4, HBD 4, PSA 140.84, QED 0.54
Compound (SMILES): CC(C)C(NC(=O)[C@@H]1C[C@H](n2cc(CO)nn2)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: AKJXZRVRLGIUGZ-GGYSDRBRSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using methoxysuccinyl-Ala-Ala-Pro-Val-pNA as substrate incubated for 10 mins
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 712.78, ALogP 5.3, HBA 11, HBD 3, PSA 174.21, QED 0.21
Compound (SMILES): C[C@H](N)c1cc(Cl)ccc1Cn1c(=S)[nH]c(=O)c2[nH]ccc21
InChIKey: BHKKSKOHRFHHIN-QMMMGPOBSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of MPO (unknown origin) measured after 15 mins in presence of H2O2 by chemiluminescence assay
Measurement: IC50 = 26.4 nM (pChEMBL 7.579999923706055)
Descriptors: MW 334.83, ALogP 3.11, HBA 4, HBD 3, PSA 79.6, QED 0.64
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(-c2cn(S(=O)(=O)C3CC3)c3ccccc23)n1
InChIKey: FNVICIAEHMPIRB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR 19 del/T790M/C797S mutant (unknown origin) by ELISA
Measurement: IC50 = 33.3 nM (pChEMBL 7.480000019073486)
Descriptors: MW 636.22, ALogP 5.06, HBA 10, HBD 1, PSA 95.83, QED 0.29
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3cccs3)cc2C)[C@H]1NC(C)=O
InChIKey: GNECDPRSSICWGT-JBRSBNLGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/PR/8/1934 (H1N1) neuraminidase using MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by fluorescence based microplate reader method
Measurement: IC50 = 8.54 nM (pChEMBL 8.069999694824219)
Descriptors: MW 470.64, ALogP 4.67, HBA 5, HBD 3, PSA 87.66, QED 0.47
Compound (SMILES): C[C@H]1C[C@@H](n2cc(Nc3nc(NC4(C)CC4)c4c(=O)n(C)ccc4n3)cn2)CCN1C
InChIKey: KRRNWAQIPCYHMU-HOCLYGCPSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human recombinant IRAK4 assessed as unphosphorylated KKARFSRFAGSSPSQSSMVAR peptide substrate measured after 2 hrs by LC-MS/MS analysis
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 422.54, ALogP 2.89, HBA 9, HBD 2, PSA 92.9, QED 0.65
Compound (SMILES): Fc1ccc(Nc2nc(Nc3ccc(-c4ccsc4)cn3)ncc2Cl)cc1F
InChIKey: BTUHWQKBTYQZAJ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate pretreated for 30 mins followed by substrate addition and incubated for 60 mins by microplate reader assay
Measurement: IC50 = 99.8 nM (pChEMBL 7)
Descriptors: MW 415.86, ALogP 6.02, HBA 6, HBD 2, PSA 62.73, QED 0.42
Compound (SMILES): CNc1nc(Oc2ccccc2)cc(-c2ccccn2)n1
InChIKey: JKPSGOIHHALKDG-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Homo sapiens
UniProt: O43194
Assay: Agonist activity at human GPR39 receptor expressed in CHO cells assessed as increase in ca2+ flux
Measurement: EC50 = 481 nM (pChEMBL 6.320000171661377)
Descriptors: MW 278.31, ALogP 3.37, HBA 5, HBD 1, PSA 59.93, QED 0.79
Compound (SMILES): NC(=O)C1CCCN1C(=O)Cc1ccc(N(CCCO)Cc2cnc3nc(N)nc(N)c3n2)cc1
InChIKey: GGQMXOYQALOJNY-UHFFFAOYSA-N
Target: Pteridine reductase, putative (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q581W1
Assay: Inhibition of recombinant Trypanosoma brucei PTR1 expressed in Escherichia coli BL21 (DE3) cells using H2B as substrate in presence of cytochrome c and NADPH by envision multilabel reader
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 479.55, ALogP -0.01, HBA 10, HBD 4, PSA 190.47, QED 0.32
Compound (SMILES): COc1ccc(-c2cc(-c3ccccc3)nc3[nH]nc(N)c23)cc1
InChIKey: CMSQLHIUVNVBGZ-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 = 22380 nM (pChEMBL 4.650000095367432)
Descriptors: MW 316.36, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.6
Compound (SMILES): O=c1ccc(-c2ccccc2)nn1Cc1ccc2ncccc2c1
InChIKey: UJBSWJQKQRDNCG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal His/SUMO tagged wild type human c-Met (1038 to 1346 residues) transfected in Escherichia coli using Tyr06 peptide as substrate incubated for 1 hr in presence of ATP by FRET-based Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.36, ALogP 3.51, HBA 4, HBD 0, PSA 47.78, QED 0.58
Compound (SMILES): Cc1nnn(-c2ccc(F)cc2)c1COc1ccc2c(n1)CCN(C(=O)C1CCCO1)C2
InChIKey: JQPBMFRJWHTYAJ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro151788 from human recombinant alpha5beta3gamma2 GABAA receptor stably expressed in HEK293 cell membrane assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 437.48, ALogP 2.75, HBA 7, HBD 0, PSA 82.37, QED 0.61
Compound (SMILES): [N-]=[N+]=NCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCC(=O)NCCCC(=O)N(CCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)Cc1ccccc1
InChIKey: KKNLUPGNCXUNGB-GTKRZRNESA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of PSMA derived from human LNCaP cell lysate assessed as inhibition of NAAG hydrolysis incubated for 2 hrs in presence of NAAG by Amplex Red assay
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 971.08, ALogP 3.2, HBA 10, HBD 9, PSA 338.5, QED 0.02
Compound (SMILES): O=C(O)Cc1ccc2c(c1)N(CCc1ccccc1)C(=O)C2=O
InChIKey: OELLQFQLMACXSS-UHFFFAOYSA-N
Target: Parkinson disease protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99497
Assay: Inhibition of pET3a-His-tagged DJ1 (unknown origin) expressed in Escherichia coli BL21 assessed as decrease in esterase activity using DiFMUAc as substrate
Measurement: IC50 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 309.32, ALogP 2.09, HBA 3, HBD 1, PSA 74.68, QED 0.86
Compound (SMILES): Cc1cc2cc(N)c(C(=O)N(C)C)nc2[nH]1
InChIKey: AGXIOKCFOFABKQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) assessed as inhibition constant by Lanthascreen binding assay
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 218.26, ALogP 1.16, HBA 3, HBD 2, PSA 75.01, QED 0.75
Compound (SMILES): Nc1nc(-c2ccco2)c2cnn(Cc3cccc(OCCCCC(=O)NO)n3)c2n1
InChIKey: DEKCUYWHVMRDNV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH5826 from human A2AAR incubated for 60 mins by scintillation counter analysis
Measurement: Ki = 50.7 nM (pChEMBL 7.289999961853027)
Descriptors: MW 423.43, ALogP 2.17, HBA 10, HBD 3, PSA 154.21, QED 0.21