lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cnn(-c2cc(-c3cc(S(=O)(=O)NCC(C)(C)O)ccc3C)cnc2N)c1
InChIKey: BKNUWOQIJVIGMO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Kinase Glo Luminescent Kinase Assay (Kglo) for PI 3-Kinase Alpha (A), PI 3-Kinase Beta (B), Vps34 (C), PI 4-Kinase Beta (D): The luminescence-based ATP detection reagent KinaseGlo was obtained from Promega, (Cat. No. V6714, Lot No. 236161) through Catalys, Wallisellen, Switzerland. L-alpha-phosphatidylinositol (PI, liver, bovine) was obtained from Avanti Polar Lipid (Cat. No. 840042C, Lot#LPI-274), phosphatidylinositol-4,5-bisphosphate (PIP(4,5)2) was obtained from Avanti Polar Lipid (Cat. No. 840046X). L-α-phosphatidylserine (PS) was obtained from Avanti Polar Lipid (Cat. No. 840032C), n-octylglucoside from Avanti Polar Lipid (Cat. No. 10634425001). Luminescence is a well established readout to determine ATP concentrations and can thus be used to follow the activity of many kinases regardless of their substrate. The Kinase Glo Luminescent Kinase Assay (Promega, Madison, Wis., USA) is a homogeneous HTS method of measuring kinase activity by quantifying the amount of ATP remaining in solution following a kinase reaction.50 nL of compound dilutions were dispensed onto black 384-well low volume Non Binding Styrene (NBS) plates (Costar Cat. No. NBS#3676). L-α-phosphatidylinositol (PI), provided as 10 mg/ml solution in methanol, was transferred into a glass tube and dried under a nitrogen beam. It was then resuspended in 3% OctylGlucoside (1-O-n-octyl-beta-D-glucopyranoside) by vortexing and stored at 4° C. 5 μl of a mix of PI/OctylGlucoside with the PI 3-kinase alpha and PI 3-kinase beta subtypes, or Vps34 or PI 4-kinase beta were added. Kinase reactions were started by the addition of 5 μl of an ATP-mix containing in a final volume 10 μl 10 mM TRIS-HCl pH 7.5, 3 mM MgCl2, 50 mM NaCl, 0.05% CHAPS, 1 mM DTT and 1 μM ATP at room temperature. Reactions were stopped with 10 μl of KinaseGlo and plates were read 10 mins later in a Synergy2 reader using an integration time of 0.1 seconds per well. 2.5 μM of NVP-BGT226 (1-(3-(trifluoromethyl)-4-(piperazin-1-yl)phenyl)-8-(6-methoxypyridin-3-yl)-3-methyl-1H-imidazo[4,5-c]quinolin-2(3H)-one) was added to the assay plates to generate the 100% inhibition of the kinase reaction, and the 0% inhibition was given by the solvent vehicle (90% DMSO in water). (1-(3-(trifluoromethyl)-4-(piperazin-1-yl)phenyl)-8-(6-methoxypyridin-3-yl)-3-methyl-1H-imidazo[4,5-c]quinolin-2(3H)-one) was used as a reference compound and included in all assay plates in the form of 16 dilution points in duplicate.IC50 values of the percentage inhibition of each compound at 8 concentrations (10, 3.0, 1.0, 0.3, 0.1, 0.030, 0.010 and 0.003 μM) n=2 were derived by fitting a sigmoidal dose-response curve to a plot of assay readout over inhibitor concentration as described. All fits were performed with the program XLfit4 (ID Business Solutions, Guildford, UK).
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.52, ALogP 2.18, HBA 7, HBD 3, PSA 123.13, QED 0.57
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1[nH]c2nc1C(=O)NCCCCCc1cccc-2c1
InChIKey: LOLHRVDRKNBUPF-IZLXSDGUSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 > 900 nM (pChEMBL 6.046000003814697)
Descriptors: MW 575.8, ALogP 5.74, HBA 5, HBD 3, PSA 107.19, QED 0.3
Compound (SMILES): CCCCCNC(=O)C(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12
InChIKey: KZUHSCPMFLPTMN-IBGZPJMESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of SF-tagged DPP4 (unknown origin) expressed in Drosophila S2 cells using fluorogenic substrate by spectrometric analysis
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 424.5, ALogP 1.83, HBA 5, HBD 2, PSA 108.47, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc(SCC(O)C[Se]c2ccccc2)cc1
InChIKey: QKCBBWIKTLMXPY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 402.4
Compound (SMILES): Cn1cc(-c2nc3c(-c4ccc(CN5CCc6cc(C(C)(C)C)ccc6C5=O)c(F)c4)ccnc3[nH]2)cn1
InChIKey: BWKFJQXCFVEGAL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Microfluidic Off-Chip Mobility Shift Assay Protocol for Potency Assessment Against BTK C481S Enzyme: The protocol below describes a microfluidic, off-chip mobility shift kinase assay to measure inherent potency of compounds against BTK C481S enzyme. The mechanics of the assay platform are described by the vendor (PerkinElmer, Hopkinton, Mass.) on their website at the following URL: http://caliperls.com.Briefly, 2.5× stocks of His-TEV-hsBTK(328-659)(C481S) from the Merck Serono Protein Purification Laboratory in Darmstadt, Germany (PCS, Q27/234), 1.6×ATP and appropriate KinKDR peptide substrate (FITC-AHA-EEPLYWSFPAKKK-NH2; Tufts University Core Facility custom synthesis) were prepared in kinase reaction buffer consisting of 25 mM MgCl2, 0.015% Brij-35 (30%), 100 mM HEPES, pH 7.5, and 10 mM DTT.5 uL of enzyme buffer and 7.5 uL of ATP/KinKDR peptide substrate mix were added to Matrix (#4315) 384-well, sterile, flat-bottom polypropylene plates (Thermo Fisher Scientific, Hudson, N.H.) with 125 nL of serially diluted compounds prepared in 100% DMSO, and incubated for 90 min. at 25° C. Following the incubation period, reactions were terminated by adding 65 uL quench buffer consisting of 100 mM HEPES, pH 7.5, 0.015% Brij-35 (30%), 0.277% Coating Reagent #3 (PerkinElmer, Mountain View, Calif.), 5% DMSO. Terminated reactions were monitored at −2 PSI, −3000 V/−700 Volts in a LabChip 3000 plate reader from Caliper Life Sciences, a PerkinElmer Company (Hopkinton, Mass.), and the activity was quantified by laser-induced fluorescence measuring the charge/mass difference between substrate and product resulting from peptide phosphorylation. IC50 and efficacy were determined by plotting log [Inhibitor] vs. % Activity in GeneData Screener (Basel, Switzerland).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 508.6, ALogP 5.66, HBA 5, HBD 1, PSA 79.7, QED 0.34
Compound (SMILES): Cc1cncc(-c2cnc(NC3CCN(C)CC3)c3[nH]c(=O)c(C)cc23)c1
InChIKey: YZDIVCSVYIVOCO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 363.47, ALogP 3.11, HBA 5, HBD 2, PSA 73.91, QED 0.75
Compound (SMILES): COc1cc2nc(-c3ccc(C)o3)cc(N[C@H]3CC[C@@H](C(=O)NO)CC3)c2cc1OC
InChIKey: CKAUZVWYKGPLFK-GASCZTMLSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length human N-terminal GST-tagged HDAC6 using fluorogenic acetylated peptide as substrate incubated for 30 mins by fluorescence plate reader assay
Measurement: IC50 = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 425.49, ALogP 4.3, HBA 7, HBD 3, PSA 105.85, QED 0.4
Compound (SMILES): NS(=O)(=O)c1ccc(N2CN(Cc3ccc(C(F)(F)F)cc3)CCS2(=O)=O)cc1
InChIKey: JQMCOHBFOVQMRA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 assessed as inhibition constant preincubated for 15 mins by measured for 10 to 100 secs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 290.2 nM (pChEMBL 6.539999961853027)
Descriptors: MW 449.48, ALogP 1.96, HBA 5, HBD 1, PSA 100.78, QED 0.77
Compound (SMILES): CC(=O)Nc1ccc(-c2ccc(N[C@H]3C[C@@H]4CN(CC5CCOCC5)C[C@@H]4C3)nn2)cc1
InChIKey: TZSADVGJILSNGR-SGRGSNTQSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at human muscarinic acetylcholine M4 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization
Measurement: IC50 = 1.549 nM (pChEMBL 8.8100004196167)
Descriptors: MW 435.57, ALogP 3.65, HBA 6, HBD 2, PSA 79.38, QED 0.72
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)CCc2ccc(O)c(OC)c2)cn1
InChIKey: TYTLIFJNIMETBZ-AHKZPQOWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 585.72, ALogP 3.17, HBA 8, HBD 3, PSA 138.29, QED 0.25
Compound (SMILES): C[C@@H](N)Cn1nnc(-c2ccc(Oc3ccc(Cl)cc3)cc2)n1
InChIKey: CCQRQYPKTGXISV-LLVKDONJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from recombinant human ERG stably expressed in HEK293 cell membranes measured after 90 mins by microbeta liquid scintillation counting method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 329.79, ALogP 3.13, HBA 6, HBD 1, PSA 78.85, QED 0.78
Compound (SMILES): Fc1ccccc1CNC1CC12CCc1ccccc12
InChIKey: RAPIPJBUMYLYKZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in baculovirus infected BTI insect cells by fluorescence method
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 267.35, ALogP 3.57, HBA 1, HBD 1, PSA 12.03, QED 0.9
Compound (SMILES): NC(=O)c1cccc(NC(=O)[C@@H](NC(=O)c2ccc(C(=O)c3ccccc3)cc2)c2ccc(OCc3ccccc3)cc2)c1
InChIKey: YDKNVMSNEVUUBN-YTTGMZPUSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Competitive inhibition of DENV2 NS2B-NS3 protease expressed in Escherichia coli BL21 lambda(DE3) using FRET substrate preincubated with enzyme for 15 mins followed by varying concentrations of substrate addition for 15 mins by Cheng-Prusoff plot analysis
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 583.64, ALogP 5.71, HBA 5, HBD 3, PSA 127.59, QED 0.17
Compound (SMILES): CCS(=O)(=O)N1CC(CC#N)(n2cc(-n3c(-c4ccc(C)o4)cc4cnc5[nH]ccc5c43)cn2)C1
InChIKey: PDIQRKQRVCXOTR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human N-terminal His-tagged JAK2 (826 to 1132 residues) expressed in baculovirus expression system
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 489.56, ALogP 3.55, HBA 8, HBD 1, PSA 125.74, QED 0.39
Compound (SMILES): Cc1c(C(=O)N2CCNCC2)oc2ccc(Nc3ncnc4ccc(Cl)nc34)cc12
InChIKey: QCAHOZXFGZWYAT-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of MKN2 (unknown origin) in presence of ATP by HTRF assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 422.88, ALogP 3.52, HBA 7, HBD 2, PSA 96.18, QED 0.49
Compound (SMILES): CNC(=O)c1ccc(O[C@@H](C)c2ccccn2)c(-c2cn(C)nn2)c1
InChIKey: WJCQAWUMEIEFAA-LBPRGKRZSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 337.38, ALogP 2.38, HBA 6, HBD 1, PSA 81.93, QED 0.77
Compound (SMILES): COc1ccc(C(=O)NO)cc1NC(=O)c1ccc(-c2ccccc2)cc1Cl
InChIKey: MOWGJAJBYVLPPG-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using H2N-Arg-His-Lys(Ac)-Lys(Ac)-AMC as substrate after 90 mins by fluorescence based micro plate assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 396.83, ALogP 4.39, HBA 4, HBD 3, PSA 87.66, QED 0.44
Compound (SMILES): CC(=O)N[C@H](CCCN)C(=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NCCN1CCN(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: YTCVTCCDSUVDDT-XHSFFIIJSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 0.195 nM (pChEMBL 9.710000038146973)
Descriptors: MW 902.16, ALogP 1.03, HBA 12, HBD 9, PSA 263.45, QED 0.04
Compound (SMILES): Cn1cc(-c2ccc(NC(=O)c3cn(C4CCOCC4)cc(-c4ccc(F)cc4)c3=O)cc2)c2c(N)ncnc21
InChIKey: VOMZTXKSRXWVTR-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) by ELISA
Measurement: IC50 = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 538.58, ALogP 4.79, HBA 8, HBD 2, PSA 117.06, QED 0.33
Compound (SMILES): CNS(=O)(=O)c1ccc(NC(=O)NCc2ccncc2)cc1
InChIKey: TYFIKGHWMCXKQF-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Enzyme Assay and NMN Detection: NAMPT reaction was performed in 50 mM HEPES, pH 7.5, containing 5 mM MgCl2, 0.1% Prionex, 0.005% Tween 20, and 1 mM TCEP at room temperature in Greiner 384-well black polypropylene plates. The concentration of substrates and enzymes in the final assay were as follows: ATP (120 uM), nicotinamide (5 uM), phosphoribosylpyrophosphate (6.25 uM), NAMPT enzyme (16 nM), pyrophosphatase (0.04 U/ml) in the final reaction volume 6 uL. Following 2 h incubation the reaction was stopped by addition 2.5 ul 20% acetophenone in dimethyl sulfoxide (DMSO) and 2.5 ul 2 MKOH. Plates were centrifuges and added with 10.5 ul 88% formic acid. The fluorescence (ex380/em460) was measured following another short incubation and 30 min incubation. The increased concentration of NMN was determined from a calibration curve obtained at the time of experiment.
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 320.37, ALogP 1.31, HBA 4, HBD 3, PSA 100.19, QED 0.77
Compound (SMILES): COc1ccccc1C1=C(Nc2cccc(F)c2)C(=O)NC1=O
InChIKey: CLBAMRRPLGIROG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O94804
Assay: Binding affinity human STK10 by binding displacement assay
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 312.3, ALogP 2.31, HBA 4, HBD 2, PSA 67.43, QED 0.85
Compound (SMILES): COc1ccc2c(c1)C(C1=CCN(C)CC1)=Nc1cc(C)ccc1N2
InChIKey: KNQWZRSCBVNFCG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Agonist activity at muscarinic M4 receptor (unknown origin) expressed in CHO cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 333.44, ALogP 4.44, HBA 4, HBD 1, PSA 36.86, QED 0.88
Compound (SMILES): Cc1n[nH]c(C)c1-c1nc2ccc3[nH]ncc3c2c2c1CCCC2
InChIKey: FPRGSAMEQUWSEZ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 ITD mutant using EAIYAAPFAKKK as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by filter binding method
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 317.4, ALogP 4, HBA 3, HBD 2, PSA 70.25, QED 0.56
Compound (SMILES): COc1cncc2c1[C@]1(O)[C@@H](CN)C[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2
InChIKey: ZODGQNOIBMPUAB-GRADPPADSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of eIF4A (unknown origin) assessed as inhibition of translation of RNA featuring short 5'-UTR of tubulin
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 413.48, ALogP 3.2, HBA 6, HBD 2, PSA 101.39, QED 0.68
Compound (SMILES): O=C1NC(=O)C(c2ccccc2C(F)(F)F)=C1Nc1cccc(O)c1
InChIKey: SDZGICWQUNHKAE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O94804
Assay: Binding affinity human STK10 by binding displacement assay
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 348.28, ALogP 2.89, HBA 4, HBD 3, PSA 78.43, QED 0.75
Compound (SMILES): COc1ccc(C(=O)O)cc1OC[C@H](C)COc1ccc(C(=O)CC(C)(C)C)c(O)c1C
InChIKey: GZICFKHMHKUSKA-OAHLLOKOSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Positive allosteric modulator activity at rat mGlu2 receptor transfected in GIRK channel overexpressing cells assessed as potentiation of glutamate-induced response by thallium mobilization assay
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 444.52, ALogP 5.12, HBA 6, HBD 2, PSA 102.29, QED 0.49
Compound (SMILES): COC(=O)CCOc1ccc2c(c1)[nH]c1c(C)nccc12
InChIKey: UMTMDRNLWWDPJZ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A by Eu kinase activity assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 284.31, ALogP 2.97, HBA 4, HBD 1, PSA 64.21, QED 0.75
Compound (SMILES): CCN(C(=O)C1CCOCC1)c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C
InChIKey: DENODOKGCNTEOM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641F mutant (unknown origin) using SAM as substrate incubated for 60 mins by luminescence microplate reader assay
Measurement: IC50 = 268.9 nM (pChEMBL 6.570000171661377)
Descriptors: MW 600.76, ALogP 4.51, HBA 6, HBD 2, PSA 103.97, QED 0.37
Compound (SMILES): O=C1NCc2c1cc(-c1cccc(F)c1)cc2-c1cc(O)cc(F)c1
InChIKey: CSVQHWXGCOMKOM-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 HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.32, ALogP 4.25, HBA 2, HBD 2, PSA 49.33, QED 0.73
Compound (SMILES): CCOC(=O)C1CCN(Cc2c(O)cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)CC1
InChIKey: KHTYUQMITQHDQX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human full-length PARP-2 using biotinylated substrate
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 439.46, ALogP 3.35, HBA 8, HBD 3, PSA 120.44, QED 0.52
Compound (SMILES): CN(Cc1cccc(O)c1Cl)CC1(c2ccccc2F)CCCC1
InChIKey: ZKLONXSLTZQICC-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha Y537S mutant (unknown origin) expressed in Escherichia coli preincubated for 15 mins followed by ligand addition and measured after 1 hr by fluorescent polarization assay
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 347.86, ALogP 5.13, HBA 2, HBD 1, PSA 23.47, QED 0.81
Compound (SMILES): CC(=O)N1CCN([C@H]2C[C@@H](n3cc(-c4ccc(O)cc4)c4c(N)ncnc43)C2)CC1
InChIKey: AJCGQNHDULZJOR-CALCHBBNSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Tel fused KDR (unknown origin) expressed in mouse BaF3 cells assessed as reduction in cell proliferation incubated for 48 hrs by cell proliferation assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 406.49, ALogP 2.25, HBA 7, HBD 2, PSA 100.51, QED 0.69
Compound (SMILES): CCOC(=O)C1CCc2c(c(-c3c[nH]nc3C(F)(F)F)nc3ccc4[nH]ncc4c23)C1
InChIKey: KWLUBUXQTWBTEJ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 ITD mutant using EAIYAAPFAKKK as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by filter binding method
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 429.4, ALogP 4.19, HBA 5, HBD 2, PSA 96.55, QED 0.48
Compound (SMILES): CC1(C)C[C@@H](Nc2cc(NCc3cnccc3C(F)(F)F)ncc2C#N)CC[C@@H]1O
InChIKey: VDRCTDRTPPONJY-YJBOKZPZSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKA-delta (unknown origin) using Fam-labelled S6-derived peptide incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 419.45, ALogP 4.33, HBA 6, HBD 3, PSA 93.86, QED 0.67
Compound (SMILES): Cn1ncc2c(=O)n(-c3ccccc3)c(OCc3cccc(F)c3)nc21
InChIKey: CFAVIJUAZHGTDI-UHFFFAOYSA-N
Target: Retinal dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O94788
Assay: Inhibition of human ALDH1A2 assessed as NADH formation using propionaldehyde as substrate by spectrophotometery
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 350.35, ALogP 2.84, HBA 6, HBD 0, PSA 61.94, QED 0.57
Compound (SMILES): CCN(CCCOc1ccc2c(c1)NC(=O)CC2)CC1CC1c1cc(Cl)ccc1OC
InChIKey: IKIBUPWYLOJVHV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from D2 receptor (unknown origin) expressed in HEK293T cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 442.99, ALogP 5.13, HBA 4, HBD 1, PSA 50.8, QED 0.52
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1COCCCCCC(=O)N2C[C@H](F)C[C@H]2C(=O)N1)C(=O)[C@@]1(C)CO1
InChIKey: LUPXHLYUJILCJO-RBIWONGKSA-N
Target: Proteasome subunit beta type-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of human 20S proteasome LMP2 using Ac-PAL-AMC as fluorogenic substrate measured every minute for 1 hr by fluorescence assay
Measurement: IC50 = 2131 nM (pChEMBL 5.670000076293945)
Descriptors: MW 469.55, ALogP 0.89, HBA 6, HBD 2, PSA 117.34, QED 0.56
Compound (SMILES): COc1ccccc1C1CCN([C@H]2CCCC[C@@H]2NS(=O)(=O)c2ccccc2)CC1
InChIKey: BZGVZEBWUFZSJY-GOTSBHOMSA-N
Target: Mucolipin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDD5
Assay: Inhibition of human TRPML3-YFP expressed in HEK293 cells preincubated for 10 mins followed by stimulation with ML-SA1 and measured after 10 mins by Fluo-4 dye calcium imaging based FLIPR analysis
Measurement: IC50 = 56200 nM (pChEMBL 4.25)
Descriptors: MW 428.6, ALogP 4.16, HBA 4, HBD 1, PSA 58.64, QED 0.75
Compound (SMILES): CN(CCNc1ccc2ncc(-c3ccc(C(N)=O)cc3)n2n1)C(=O)OC(C)(C)C
InChIKey: YNQNYIHMAZLJAV-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of recombinant AAK1 expressed in human HEK293F cells co-expressed with AP-2 assessed as reduction in AP-2 phosphorylation by western blotting
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 410.48, ALogP 2.77, HBA 7, HBD 2, PSA 114.85, QED 0.65
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CNc2ccccc2)cc1
InChIKey: HPNLZCZLGMOXIR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 pre-incubated for 15 mins measured by stopped flow CO2 hydration assay
Measurement: Ki = 86.8 nM (pChEMBL 7.059999942779541)
Descriptors: MW 319.39, ALogP 1.06, HBA 4, HBD 3, PSA 101.29, QED 0.74
Compound (SMILES): COc1cccc(Cn2c(CCCc3ccc(OC(C)(C)C(=O)O)cc3)nn(Cc3ccc(C)cc3)c2=O)c1
InChIKey: ALFCSHCWZKYUDQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: Agonist activity at Gal4-fused mouse PPARalpha co-expressed with RXRalpha in monkey CV1 cells assessed as PPRE transcriptional activation incubated for 45 hrs by luciferase reporter gene assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 529.64, ALogP 4.88, HBA 7, HBD 1, PSA 95.58, QED 0.28
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C(\F)S(=O)(=O)Oc1ccccc1)CCc1ccccc1)c1ccc2c(c1)OCCO2
InChIKey: OCMFCUAXRGEYQU-SARUODQOSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesain assessed as fluorescence using Cbz-Phe-Arg-AMC as substrate measured using Dixon equation by fluorometric enzyme assays
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 644.72, ALogP 5.14, HBA 7, HBD 2, PSA 120.03, QED 0.19
Compound (SMILES): COc1ccccc1C1=C(Nc2cccc(-c3ccsc3)c2)C(=O)NC1=O
InChIKey: KQYIOQLUBKIUIT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O94804
Assay: Binding affinity human STK10 by binding displacement assay
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 376.44, ALogP 3.9, HBA 5, HBD 2, PSA 67.43, QED 0.66
Compound (SMILES): Cc1cc(C#N)ccc1-c1ccc2[nH]c(C(=O)NCC3CCNCC3)cc2c1
InChIKey: OGMAWAXSKFBCBH-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of Dengue virus 2 NS2B (50 to 95 residues)/NS3 (1 to 182 residues) protease expressed in Escherichia coli BL21 using Bz-Nle-Lys-Lys-Arg-AMC as substrate preincubated for 10 mins by fluorescence-based biochemical assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 372.47, ALogP 3.74, HBA 3, HBD 3, PSA 80.71, QED 0.65
Compound (SMILES): O=C([O-])c1ccc2c(c1)cc(-c1cccnc1)c1ccncc12.[Na+]
InChIKey: YFCPMFLPUUGMKP-UHFFFAOYSA-M
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of CSNK2A1(unknown origin) using Ser/Thr 11 as substrate incubated for 60 mins in presence of ATP by Z'-LYTE assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 300.32, ALogP 4.15, HBA 3, HBD 1, PSA 63.08, QED 0.56
Compound (SMILES): COc1ccc(-n2nc(-c3ccc(O)cc3)nc2CNc2ccc(C(=O)NO)cc2)cc1
InChIKey: BAUYICSIOBYCIO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Z-(Ac)-Lys-AMC as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 4303 nM (pChEMBL 5.369999885559082)
Descriptors: MW 431.45, ALogP 3.38, HBA 8, HBD 4, PSA 121.53, QED 0.26
Compound (SMILES): CC(C)(Oc1cccc(N2CCCC(C(=O)N(Cc3ccc(-c4cccs4)cc3)C3CC3)C2)c1)C(=O)NS(=O)(=O)c1cccc(O)c1
InChIKey: HIQCGOYSTZLFPO-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length C-terminal 6-His-tagged beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 673.86, ALogP 6.19, HBA 8, HBD 2, PSA 116.25, QED 0.2
Compound (SMILES): NC(=O)c1cccc2c(N[C@H](CN3CCC3)c3cccc(Cl)c3)ncnc12
InChIKey: SIRZTYWYVGTPEV-QGZVFWFLSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of His-tagged human AKT1 expressed in baculovirus expression system using TC-AHA-GRPRTSSFAEG-NH2 as substrate incubated for 90 mins by mobility shift assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 381.87, ALogP 3.24, HBA 5, HBD 2, PSA 84.14, QED 0.68
Compound (SMILES): C=C(CC(C)(O)C(=O)O)C(=O)O
InChIKey: MTKAWYCBZAZECN-UHFFFAOYSA-N
Target: Methylcytosine dioxygenase TET2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6N021
Assay: Binding affinity to human recombinant TET2 (1099 to 1936) catalytic domain assessed as dissociation constant by micro-scale thermophoresis analysis
Measurement: Kd = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 174.15, ALogP -0.15, HBA 3, HBD 3, PSA 94.83, QED 0.52
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc3oc(-c4ccc(NC(=O)c5cccc(C)c5[N+](=O)[O-])cc4)nc3c2)cc1
InChIKey: XQZPJRIFYFZNTK-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured rhodanese
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 558.57, ALogP 5.77, HBA 8, HBD 2, PSA 153.67, QED 0.18
Compound (SMILES): COc1ccccc1C(=O)Nc1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12
InChIKey: LBIUFHZODARWDR-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED in human G-401 cells assessed as reduction in H3K27 trimethylation incubated for 48 hrs by HTRF assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 434.43, ALogP 3.07, HBA 8, HBD 2, PSA 102.67, QED 0.48
Compound (SMILES): Cc1cncc(-c2ccc3ncc4nnc(C5CCOCC5)n4c3c2)c1
InChIKey: SOXBKQLMGFCRFW-UHFFFAOYSA-N
Target: ATR/ATRIP (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WXE1
Assay: Displacement of 5-TAMRA-labelled Tracer A from human GST-fused/FLAG-tagged full length ATR/human N-terminal FLAG-tagged full length ATRIP expressed in HEK293-6E cells preincubated for 15 mins followed by tracer A addition and measured after 30 mins by TR-FRET based competition binding assay
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 345.41, ALogP 3.54, HBA 6, HBD 0, PSA 65.2, QED 0.56
Compound (SMILES): Cc1ccc(NC(=O)Cn2ncc(F)cc2=O)cc1S(=O)(=O)NCCc1ccccn1
InChIKey: BODWOVLGSBVTDS-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Covalent inhibition of human PRMT5 assessed as initial binding constant by LC-MS analysis
Measurement: Ki = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 445.48, ALogP 1.25, HBA 7, HBD 2, PSA 123.05, QED 0.54
Compound (SMILES): Cc1cc(C(=O)N2CCC(c3cn([C@H]4CC[C@H](O)CC4)c4nc(N[C@@H]5CCc6ccccc65)ncc34)CC2)cc(C)n1
InChIKey: GAZFCMBOTHVCNP-MMXANPLTSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin)
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 564.73, ALogP 6.04, HBA 7, HBD 2, PSA 96.17, QED 0.31
Compound (SMILES): COc1ccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)CCc2ccc(O)c(O)c2)C2CC2)cc1
InChIKey: XPEMJGOMDMKXIU-LBNVMWSVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 4.04 nM (pChEMBL 8.390000343322754)
Descriptors: MW 554.67, ALogP 2.98, HBA 7, HBD 4, PSA 136.4, QED 0.24
Compound (SMILES): COc1cc2c(NC3CCN(c4ccc(C(=O)NO)cc4)CC3)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1
InChIKey: LZYFRBDZTMNLFR-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length human N-terminal GST-tagged HDAC6 using fluorogenic acetylated peptide as substrate incubated for 30 mins by fluorescence plate reader assay
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 599.73, ALogP 5.88, HBA 9, HBD 3, PSA 112.33, QED 0.11
Compound (SMILES): O=C(NCCCCN1CCO[C@@H]2c3ccccc3OC[C@H]21)c1cccs1
InChIKey: SVODCKBJAYKLJL-VQIMIIECSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor transfected in HEK293 cell membrane measured after 50 mins by competitive radioligand binding analysis
Measurement: Ki = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 372.49, ALogP 3.09, HBA 5, HBD 1, PSA 50.8, QED 0.79
Compound (SMILES): O=C(Nc1cncc(OC2CCN(Cc3ccccc3)CC2)c1)c1ccnc(NC(=O)C2CC2)c1
InChIKey: BGSBLBSUQGBVNW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel recombinant AChE preincubated for 1 min in presence of DNTB followed by addition of acetylthiocholine iodide substrate and measured after 20 mins by Ellman's method
Measurement: IC50 = 9806 nM (pChEMBL 5.010000228881836)
Descriptors: MW 471.56, ALogP 4.12, HBA 6, HBD 2, PSA 96.45, QED 0.51
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccn3c(-c4ccc(-c5ccncc5)s4)cnc3c2)cc1
InChIKey: PSIIWAWNSLFTBC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of NEK2 (unknown origin) using 5' FAM-KKLNRTLSVA-COOH peptide as a substrate in the presence of ATP incubated for 60 mins by microfluidics assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 431.54, ALogP 5.2, HBA 6, HBD 0, PSA 64.33, QED 0.39
Compound (SMILES): CC(C)(Oc1cccc(N2CCCC(C(=O)N(Cc3ccc(-c4ccoc4)cc3)C3CC3)C2)c1)C(=O)O
InChIKey: RJCAFVHMEIIOQF-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length C-terminal 6-His-tagged beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: Ki > 90000 nM (pChEMBL 4.046000003814697)
Descriptors: MW 502.61, ALogP 5.6, HBA 5, HBD 1, PSA 83.22, QED 0.41
Compound (SMILES): Cc1nc(Nc2ncc(C(=O)Nc3c(Cl)ccnc3C)s2)cc(NN2CCN(CCO)CC2)n1
InChIKey: CRLZGLXSANQWFT-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of His-tagged SRC (unknown origin) using poly(Glu, Tyr) as substrate in presence of [32P]gammaATP by microplate scintillation counter analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 504.02, ALogP 2.53, HBA 11, HBD 4, PSA 131.43, QED 0.36
Compound (SMILES): CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(OCC5CCCOC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(C(F)(F)F)cc2)C1
InChIKey: HEYSOLNBDTZSGL-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of Bak derived peptide from Bcl-xL (unknown origin) measured after 15 mins by microplate reader assay
Measurement: IC50 = 761 nM (pChEMBL 6.119999885559082)
Descriptors: MW 902.99, ALogP 8.99, HBA 11, HBD 2, PSA 169.23, QED 0.09
Compound (SMILES): O=C(c1cccc(Cl)c1)N1CCc2nc(C3(C(=O)Nc4ccc(F)cc4)CCC3)ccc21
InChIKey: ZAYGWGKRPKRVAE-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 by human whole blood assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 449.91, ALogP 5.14, HBA 3, HBD 1, PSA 62.3, QED 0.6
Compound (SMILES): COc1ccc(N(CC(F)(F)F)S(=O)(=O)C2CC3OC2C(c2ccc(NC(=O)CCCCCCC(=O)O)cc2)=C3c2ccc(O)cc2)cc1
InChIKey: JRFNPZUNHIANMN-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta LBD assessed as inhibition constant measured after 2 hrs by microplate reader
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 702.75, ALogP 6.61, HBA 7, HBD 3, PSA 142.47, QED 0.15
Compound (SMILES): CCOC(=O)/C(=N\Nc1ccc(OC)cc1)C(=O)C(F)(F)F
InChIKey: ROMZBPLFSUOSKG-ZDLGFXPLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 4620 nM (pChEMBL 5.329999923706055)
Descriptors: MW 318.25, ALogP 2.16, HBA 6, HBD 1, PSA 76.99, QED 0.38
Compound (SMILES): Oc1cc(-c2ncc3c(N4CC5CCC(C4)N5)nc(OCC45CCCN4C(CF)CC5)nc3c2F)c2ccccc2c1
InChIKey: UFYKSLQATOYGLJ-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: KRas G12D Binding Assay: Table 2: The ability of a compound to bind to KRAS G12D was measured using a TR-FRET displacement assay. Biotinylated GDP-loaded recombinant human KRAS G12D (corresponding to amino acids 1:169, produced at Array BioPharma) was incubated with a custom-made Cy5 labelled tracer, europium labelled streptavidin and compound (2% DMSO final) in buffer (50 mM HEPES [pH 7.5], 5mM MgCl2, 0.005% Tween-20 & 1 mM DTT). After a 60 minute incubation at 22° C., the reaction was measured using a PerkinElmer EnVision multimode plate reader via TR-FRET dual wavelength detection, and the percent of control (POC) calculated using a ratiometric emission factor. 100 POC is determined using no test compound and 0 POC is determined using a concentration of control compound that completely inhibits binding of the tracer to KRAS. The POC values were fit to a 4-parameter logistic curve and the IC50 value was determined as the concentration where the curve crosses 50 POC.
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 572.66, ALogP 4.98, HBA 8, HBD 2, PSA 86.64, QED 0.33
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CCCCc1cn(CCCC(=O)NCCc3c[nH]c4ccccc34)nn1)C2
InChIKey: OCGOVZKWSYWPMO-DUDRRYTISA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChe using butyrylthiocholine iodide as substrate incubated for 25 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 624.79, ALogP 4.46, HBA 8, HBD 3, PSA 117.53, QED 0.15
Compound (SMILES): CC(=O)N1CCc2cc(S(C)(=O)=O)ccc2C1C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: MFEXYBHSQPMAMB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 538.47, ALogP 3.49, HBA 5, HBD 2, PSA 103.78, QED 0.58
Compound (SMILES): Cc1cnc2[nH]c3c(C4CC4)cccc3c2n1
InChIKey: IDHISQQOABKUKS-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16654
Assay: Inhibition of human PDHK4 co-complexed with porcine PDH using sodium pyruvate, coenzymeA and NAD as substrate preincubated with enzyme complex for 45 mins followed by ATP addition and then later incubated with substrate for 90 mins by absorption spectrophotometric assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 223.28, ALogP 3.3, HBA 2, HBD 1, PSA 41.57, QED 0.69
Compound (SMILES): COc1ccccc1C1CC1CNC/C=C/COc1ccc2c(c1)NC(=O)CC2
InChIKey: SRFNDHKXJPAPGT-SNAWJCMRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from D2 receptor (unknown origin) expressed in HEK293T cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 457.09 nM (pChEMBL 6.340000152587891)
Descriptors: MW 392.5, ALogP 3.91, HBA 4, HBD 2, PSA 59.59, QED 0.5
Compound (SMILES): CC(C)(Cc1ccccc1)NC(=O)Nc1ccc(Cl)cc1
InChIKey: KNFIABKLMCSFAA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at human CB2 receptor expressed in CHO-RD-HGA16 cells overexpressing Galpha16 assessed as inhibition of CP55940-stimulated calcium mobilization preincubated for 15 mins followed by agonist addition and measured every 1 sec for 90 secs by Calcium-3 dye based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 302.81, ALogP 4.48, HBA 1, HBD 2, PSA 41.13, QED 0.86
Compound (SMILES): COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN([C@H]4CC[C@H](C(=O)O)CC4)CC3)cc12
InChIKey: JQQQJMZBOAYKKR-UAPYVXQJSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 in human A-431 cells assessed as reduction in RNA polymerase2 phosphorylation at C-terminal ser2 residue incubated for 4 hrs by In-cell Western analysis
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 449.53, ALogP 5.11, HBA 4, HBD 2, PSA 78.45, QED 0.57
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(NC(CO)c4ccccc4)n3)cc12
InChIKey: WQCXLUNOPQPYFK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 146.85 nM (pChEMBL 6.829999923706055)
Descriptors: MW 345.41, ALogP 3.47, HBA 5, HBD 3, PSA 86.72, QED 0.52
Compound (SMILES): Cc1ccc(C(=O)Nc2nc3cc(O)c(O)cc3s2)cc1
InChIKey: DVEPLLUYDPEYJT-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of DENV2 NS2B-NS3 protease expressed in Escherichia coli BL21(DE3) using Boc-Gly-Arg-Arg-AMC as substrate by FRET assay
Measurement: IC50 = 6390 nM (pChEMBL 5.190000057220459)
Descriptors: MW 300.34, ALogP 3.27, HBA 5, HBD 3, PSA 82.45, QED 0.63
Compound (SMILES): N#Cc1ccc2nccc(NCCc3ccccc3)c2c1
InChIKey: KRKQQBUPNGUMRJ-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of kinase tracer 236 binding to His tagged recombinant human CDK8/cyclin C incubated for 60 min FRET based LanthaScreen Eu-Kinase binding assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 273.34, ALogP 3.76, HBA 3, HBD 1, PSA 48.71, QED 0.79
Compound (SMILES): CC(C)(C)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C(c1ccccc1)c1ccccc1
InChIKey: SGKQSSMGZUXLMP-IZZNHLLZSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuchE using butyrylthiocholine as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by Ellman's method
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 444.62, ALogP 4.54, HBA 3, HBD 3, PSA 61.36, QED 0.43
Compound (SMILES): C[C@@H](C(=O)Nc1ccc(F)cc1)C1CCC2C(CCCN2C(=O)c2cccc(Cl)c2)C1
InChIKey: BFOQXJQFNLUAQC-XTIFALICSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells assessed as production of N-formylkynurenine using tryptophan as substrate in presence of inactivated fetal bovine serum
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 442.96, ALogP 5.77, HBA 2, HBD 1, PSA 49.41, QED 0.65
Compound (SMILES): CCN(CC)c1ccc2c(C)c(CCOC(=O)NCc3cccc(-c4c[nH]cn4)c3)c(=O)oc2c1
InChIKey: WFSFODPKYFDLDK-UHFFFAOYSA-N
Target: Immunoglobulin lambda variable 6-57 (SINGLE PROTEIN), Homo sapiens
UniProt: P01721
Assay: Stabilization of AL patient derived full length fluorescein-labeled IGLV6-57 expressed in Escherichia coli BL21 (DE3) measured after 24 hrs by proteolysis coupled-fluorescence polarization assay
Measurement: EC50 = 77.1 nM (pChEMBL 7.110000133514404)
Descriptors: MW 474.56, ALogP 4.81, HBA 6, HBD 2, PSA 100.46, QED 0.34
Compound (SMILES): COc1cc2nc(-c3ccc(C)o3)cc(NCc3ccc(C(=O)NO)cn3)c2cc1OC
InChIKey: DCNMWOJTQOUNTR-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length human N-terminal GST-tagged HDAC6 using fluorogenic acetylated peptide as substrate incubated for 30 mins by fluorescence plate reader assay
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 434.45, ALogP 3.95, HBA 8, HBD 3, PSA 118.74, QED 0.3
Compound (SMILES): Cc1cc2cc(C(=O)[O-])ccc2c2cnccc12.[Na+]
InChIKey: RNCGWSRINBVKLE-UHFFFAOYSA-M
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of CSNK2A1(unknown origin) using Ser/Thr 11 as substrate incubated for 60 mins in presence of ATP by Z'-LYTE assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 237.26, ALogP 3.39, HBA 2, HBD 1, PSA 50.19, QED 0.66
Compound (SMILES): O=C(N[C@@H](Cc1ccc(O)c(Br)c1)C(=O)O)c1cc2c(F)cccc2[nH]1
InChIKey: AIPXPOWICTUCKN-HNNXBMFYSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Binding affinity to human serum albumin by fluorescence polarization assay
Measurement: Kd = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 421.22, ALogP 3.2, HBA 3, HBD 4, PSA 102.42, QED 0.51
Compound (SMILES): COC(=O)/C(=N\Nc1ccccc1[N+](=O)[O-])C(=O)C(F)(F)F
InChIKey: OOBCFWHYVFQICX-PXNMLYILSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 20900 nM (pChEMBL 4.679999828338623)
Descriptors: MW 319.19, ALogP 1.67, HBA 7, HBD 1, PSA 110.9, QED 0.29
Compound (SMILES): NCCCCc1cn(-c2ccc(-c3nc(-c4ccccc4)c(-c4ccccc4)s3)c(OCCN3CCNC3=O)c2)nn1.O=C(O)C(F)(F)F
InChIKey: RZVHJTRGHNHACL-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of recombinant Leishmania infantum TryR assessed as apparent inhibition constant for initial EI complex in presence of 3.1 uM TS2 by DTNB-reagent based spectrophotometric method
Measurement: Ki = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 579.73, ALogP 5.41, HBA 8, HBD 2, PSA 111.19, QED 0.19
Compound (SMILES): O=S(=O)(N[C@H]1CCCC[C@@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccccc1
InChIKey: JECHTYZCENGTIZ-VXKWHMMOSA-N
Target: Mucolipin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IZK6
Assay: Activation of human TRPML2-YFP expressed in HEK293 cells incubated for 10 mins by Fluo-4 dye calcium imaging based FLIPR analysis
Measurement: EC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 467.56, ALogP 4.12, HBA 4, HBD 1, PSA 52.65, QED 0.72
Compound (SMILES): O=C(O)CCc1nc(-c2ccccc2)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1
InChIKey: KMMWBOHSOIDNLP-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Agonist activity at human RXRbeta transfected in human HEK293T cells co-expressing pFR/pRL-Luc incubated for 14 to 16 hrs by hybrid reporter gene assay
Measurement: EC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 429.32, ALogP 6.06, HBA 3, HBD 1, PSA 63.33, QED 0.5
Compound (SMILES): C#CCNC(=O)c1cc(Nc2cc(C3CC3)[nH]n2)nc(N2CCN(Cc3ccc(S(=O)(=O)F)cc3)CC2)n1
InChIKey: ZBSPMOBILDLOCV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) using fluoresceine-labelled poly-GT peptide as substrate preincubated with enzyme for 3 hrs followed by substrate and ATP addition by TR-FRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 538.61, ALogP 2.16, HBA 9, HBD 3, PSA 136.21, QED 0.28
Compound (SMILES): Cn1cc(-c2nc3c(-c4ccc5c(c4)CCCC5NC(=O)c4nc(C(C)(C)C)no4)ccnc3[nH]2)cn1
InChIKey: GAVDTIOVHBDWGP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human PBMC
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 496.58, ALogP 4.51, HBA 8, HBD 2, PSA 127.41, QED 0.37
Compound (SMILES): CC(C)(Oc1cccc(N2CCCC(C(=O)N(Cc3ccc(-c4cccs4)cc3)C3CC3)C2)c1)C(=O)NS(=O)(=O)C1CC1
InChIKey: NWWAOVBKNDIRFQ-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length C-terminal 6-His-tagged beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 621.83, ALogP 5.59, HBA 7, HBD 1, PSA 96.02, QED 0.3
Compound (SMILES): Cc1cc(C)cc(-c2oc(CCC(=O)O)nc2-c2ccccc2)c1
InChIKey: RPVYYZNUXXZUPG-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Agonist activity at human RXRbeta transfected in human HEK293T cells co-expressing pFR/pRL-Luc incubated for 14 to 16 hrs by hybrid reporter gene assay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 321.38, ALogP 4.64, HBA 3, HBD 1, PSA 63.33, QED 0.74