lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1nc(=O)n(C[C@@H](CO)OCP(=O)(O)O)s1)c1ccccc1
InChIKey: ASXCQCRXSFNIAX-JTQLQIEISA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta using GSK3 peptide as substrate preincubated for 15 mins followed by ATP addition and measured after 90 mins by ADP-Glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.33, ALogP 0.07, HBA 8, HBD 4, PSA 150.98, QED 0.46
Compound (SMILES): O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCCOc2ccccc2)CC1
InChIKey: DXWRIDGYFFSIIY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-methylspiperone from recombinant human D2 receptor stably expressed in CHO-K1 cell membranes measured after 60 mins by microbeta2 scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 408.88, ALogP 4.09, HBA 3, HBD 1, PSA 41.57, QED 0.7
Compound (SMILES): CCN(Cc1ccc(F)cc1)Cc1nn(-c2ccccc2F)c2c1CCS(=O)(=O)O2
InChIKey: QUOBNSOOJGVMTA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by addition of substrate and measured after 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 433.48, ALogP 3.44, HBA 6, HBD 0, PSA 64.43, QED 0.56
Compound (SMILES): O=C(COc1ccc(C2CCCCC2)cc1)Nc1ccc(-c2nc3ncccc3[nH]2)cc1
InChIKey: UFRKAUYGVVIDOZ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenate using [3H]AEA as substrate
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 426.52, ALogP 5.69, HBA 4, HBD 2, PSA 79.9, QED 0.42
Compound (SMILES): CC(C)S(=O)(=O)c1c(Cl)ccc(NC2=NC(=O)[C@@H](Cc3ccccc3)N2)c1O
InChIKey: CKOYOYZZWAJOMZ-OAHLLOKOSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity in CXCR2 (unknown origin) expressed in human HEK293 cells co-expressing Galpha16 assessed as reduction in calcium immobilization pretreated with Fluo-4AM for 45 mins followed by compound addition and measured after 10 mins by Fluo-4AM dye based fluorescence assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 421.91, ALogP 2.74, HBA 6, HBD 3, PSA 107.86, QED 0.64
Compound (SMILES): COc1ccc(S(=O)(=O)NC(=O)c2cc3c(Nc4ccc(F)c(OC)c4)ccc([N+](=O)[O-])c3[nH]2)cc1
InChIKey: XMDFGSSLWXUEGU-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli BL21(DE3) using FBP as substrate in presence of PGI and G6PDH by spectrophotometric method
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 514.49, ALogP 4.09, HBA 8, HBD 3, PSA 152.66, QED 0.23
Compound (SMILES): CN(CCc1cccnc1)c1nc(C(=O)NCC2CC2)cc(N2CCOCC2)n1
InChIKey: CMKQRPHFCXOQBF-UHFFFAOYSA-N
Target: N-acyl-phosphatidylethanolamine-hydrolyzing phospholipase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ20
Assay: Inhibition of full length human NAPE-PLD expressed in HEK293T cell lysate using PED6 as substrate preincubated for 30 mins followed by substrate addition and measured at 2 mins interval for 1 hr by tecan-plate reader analysis
Measurement: IC50 = 10715.19 nM (pChEMBL 4.96999979019165)
Descriptors: MW 396.5, ALogP 1.53, HBA 7, HBD 1, PSA 83.48, QED 0.72
Compound (SMILES): CO[C@@]12CC[C@@H](N[C@@H](CCCCN)C(=O)O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: NKIQDONKAOALDB-FDDRLWOQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membranes incubated for 45 mins by liquid scintillation counting method
Measurement: Ki = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 445.56, ALogP 1.37, HBA 7, HBD 4, PSA 117.28, QED 0.44
Compound (SMILES): CNc1cc(C)nc(Nc2ccc(OC)c(C3=CCNCCC3)c2)n1
InChIKey: JOHUZOVWSNNWQZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition G9a (unknown origin)
Measurement: IC50 = 4.31 nM (pChEMBL 8.369999885559082)
Descriptors: MW 339.44, ALogP 3.35, HBA 6, HBD 3, PSA 71.1, QED 0.78
Compound (SMILES): Cc1cccc(F)c1-c1ccc2cnn(-c3ccc(N4CCN(C)CC4)cc3)c2c1
InChIKey: GONTZZGHVIOSOV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Displacement of Tracer 222 from N-terminal GST-tagged human recombinant HPK1 (1 to 346 residues ) expressed in baculovirus-infected Sf9 cells incubated for 1 hr by HTRF lanthascreen binding assay
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 400.5, ALogP 4.89, HBA 4, HBD 0, PSA 24.3, QED 0.49
Compound (SMILES): CCCCC(NC1=NS(=O)(=O)c2ccccc21)C(=O)NCC(NC(=O)COCCOCCNC(=O)C(C1CC1)n1cc(-c2cccc(OC)c2)nn1)C(=O)NC(CCCCNC(=O)CCCC[C@@H]1SCC2NC(=O)NC21)C(N)=O
InChIKey: GGQGMYHZPZYOLY-BXAHNNPDSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of N-terminal GST-tagged recombinant human PTP1B (1 to 321 residues) expressed in Escherichia coli using DifMup as substrate preincubated for 30 mins followed by substrate addition and measured immediately
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 1136.37
Compound (SMILES): O=C(CN1CCC2(CC1)COc1cc(C(F)(F)F)ccc12)Nc1ccc(Cl)cc1
InChIKey: GVPCIJQMPFBEPO-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO in HEK cells
Measurement: IC50 = 25700 nM (pChEMBL 4.590000152587891)
Descriptors: MW 424.85, ALogP 4.72, HBA 3, HBD 1, PSA 41.57, QED 0.77
Compound (SMILES): O=C(C[C@@H]1Cc2cc(Cl)c3[nH]ncc3c2CN(CC(F)(F)F)C1=O)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIKey: BZGGZTXYNYSIPK-SFHVURJKSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CGRP receptor
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 589.02, ALogP 4.71, HBA 4, HBD 2, PSA 101.64, QED 0.46
Compound (SMILES): Cc1c(-c2ccc(C(N)=O)c3[nH]c4cc(C(C)(C)O)ccc4c23)cccc1-n1c(=O)cc2ccccn2c1=O
InChIKey: ZBUAACUFPJCODX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant full-length His-tagged human BTK expressed in baculovirus expression system using fluoresceinated peptide as substrate incubated for 60 mins by fluorescence assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 518.57, ALogP 4.39, HBA 6, HBD 3, PSA 122.59, QED 0.32
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NCc2cc(=O)oc3cc(O)ccc23)cc1
InChIKey: VRMCATPXWRGROO-URLMMPGGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of recombinant HIV1 protease measured assessed as hydrolysis of fluorogenic substrate by FRET assay
Measurement: IC50 = 0.053 nM (pChEMBL 10.279999732971191)
Descriptors: MW 580.7, ALogP 3.92, HBA 8, HBD 3, PSA 129.31, QED 0.2
Compound (SMILES): COc1ccc(S(=O)(=O)NC(=O)c2cc3c(NCc4cccc(OC)c4)ccc([N+](=O)[O-])c3[nH]2)cc1
InChIKey: VCYCJHZRQQOLSO-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli BL21(DE3) using FBP as substrate in presence of PGI and G6PDH by spectrophotometric method
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 510.53, ALogP 3.82, HBA 8, HBD 3, PSA 152.66, QED 0.23
Compound (SMILES): C=CC(=O)Nc1cccc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)[nH]c3ncnc(OCC)c23)c1
InChIKey: RGKMUWLBUIKZDZ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of C-terminal His6-tagged HER2 (703 to 1029 residues) (unknown origin) expressed in Sf9 insect cells using TK as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of XL665-labeled streptavidin by HTRF assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 482.59, ALogP 4.57, HBA 6, HBD 2, PSA 86.38, QED 0.38
Compound (SMILES): N#Cc1c(-c2ccccc2)nc2c(/N=N/c3ccc(S(N)(=O)=O)cc3)c(N)nn2c1N
InChIKey: CCJFFHRRJCAICV-OCEACIFDSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydrase assay
Measurement: Ki = 2683 nM (pChEMBL 5.570000171661377)
Descriptors: MW 433.46, ALogP 2.5, HBA 10, HBD 3, PSA 190.9, QED 0.41
Compound (SMILES): Cn1cc(-c2cn3nccc3c(-c3cnn(C4(CC#N)CN(CC#N)C4)c3)n2)cn1
InChIKey: ZEJGQLBINOBMRS-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: JAK Caliper Enzyme Assay at 1 mM ATP: Compounds were added to a 384-well plate. Reaction mixtures contained 10 mM HEPES, pH 7.4, 10 mM MgCl2, 0.01% BSA, 0.0005% Tween 20, 1 mM ATP and 1 μM peptide substrate. The JAK1 and TYK2 assays contained 1 μM of the IRStide peptide (5FAM-KKSRGDYMTMQID) and the JAK2 and JAK3 assays contained 1 μM of the JAKtide peptide (FITC-KGGEEEEYFELVKK). The assays were initiated by the addition of 20 nM JAK1, 1 nM JAK2, 1 nM JAK or 1 nM TYK2 enzyme and were incubated at room temperature for three hours for JAK1, 60 minutes for JAK2, 75 minutes for JAK3 or 135 minutes for TYK2. Enzyme concentrations and incubation times were optimized for each new enzyme preps and were modified slightly over time to ensure 20% to 30% phosphorylation. The assays were stopped with 15 μL of 180 mM HEPES, pH 7.4, 20 mM EDTA, and 0.2% Coating Reagent 3. The assay plates were placed on a Caliper Life Science LC3000 instrument, and each well was sampled using appropriate separation conditions to measure the unphosphorylated and phosphorylated peptide.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 398.43, ALogP 1.44, HBA 10, HBD 0, PSA 116.65, QED 0.47
Compound (SMILES): Cc1cc(-c2cnc3[nH]cc(-c4ccncc4)c3c2)cc2c1C(=O)N(C(C)(C)C)C2
InChIKey: LGYVLJKQEJVYOR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K p120gamma (unknown origin) using phosphatidylinositol 4,5-bisphosphate as substrate in presence of ATP incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 396.49, ALogP 5.35, HBA 3, HBD 1, PSA 61.88, QED 0.5
Compound (SMILES): O=C1COc2ccccc2N1CCCCN1CCN(c2cccc3sccc23)CC1
InChIKey: SXEPPXITHUOXQU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at D2 receptor (unknown origin) preincubated for 60 mins followed by addition of Eu-cAMP and measured after 60 mins by plate reader method
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 421.57, ALogP 4.23, HBA 5, HBD 0, PSA 36.02, QED 0.56
Compound (SMILES): c1ccc([C@@H]2CCC[C@@H](CCN3CCCC3)C2)cc1
InChIKey: VYOUEQHNTFGTEI-FUHWJXTLSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-pentazocine from sigma1 receptor in guinea pig brain membrane incubated for 120 mins by liquid scintillation counting method
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 257.42, ALogP 4.45, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): C[C@H](C(=O)N[C@@H](CO)c1ccc(OCC2CCCC2)cc1)c1ccccc1
InChIKey: XBFRMEFOWJWYPO-JTSKRJEESA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production by TR-FRET assay
Measurement: EC50 = 257.04 nM (pChEMBL 6.590000152587891)
Descriptors: MW 367.49, ALogP 4.21, HBA 3, HBD 2, PSA 58.56, QED 0.73
Compound (SMILES): FC(F)(F)c1cnc(Nc2ccc3nc[nH]c3c2)nc1NC1CC1
InChIKey: HTSMUTPVZNMYSW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of recombinant human ULK1 (1-649) expressed in Sf9 cells using myelin basic protein as substrate by ADP-glo assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 334.31, ALogP 3.69, HBA 5, HBD 3, PSA 78.52, QED 0.68
Compound (SMILES): C=Cc1cn2ncc(-c3ccnc(OC)c3)c2nc1NC
InChIKey: WSONRVSMVKMRMP-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of TGFbeta receptor 2 (unknown origin) using biotin-labelled TTLKDLIYDMTTSGSGSGLPLLVQRTIARTsubstrate in presence of [gamma33P] ATP measured after 50 min
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 281.32, ALogP 2.48, HBA 6, HBD 1, PSA 64.34, QED 0.8
Compound (SMILES): CC(=O)Nc1cc(Nc2ccc(F)c(-c3ccsc3)c2)c2cc(C(=O)O)[nH]c2c1
InChIKey: JBUPALPCHYXVLO-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine formation using L-tryptophan as substrate incubated for 45 mins by microplate reader assay
Measurement: IC50 = 3890 nM (pChEMBL 5.409999847412109)
Descriptors: MW 409.44, ALogP 5.44, HBA 4, HBD 4, PSA 94.22, QED 0.35
Compound (SMILES): O=C(NCCCN1CCCC1)c1cncc(-c2ccccc2C(=O)NCCCCNC(=O)C2CC2)c1
InChIKey: WKLOSYPDNLGIKG-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of SMYD2 (unknown origin) transfected in human U2OS cells assessed as inhibition of methylation of monomethyl p53 peptide incubated for 24 hrs by immunofluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 491.64, ALogP 3, HBA 5, HBD 3, PSA 103.43, QED 0.37
Compound (SMILES): CN1CCC(c2cccc(-c3coc4ccc(-c5cnn(C)c5)nc34)c2)CC1
InChIKey: BWUOLNXJAQPJKF-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant CLK1 using ERMRPRKRQGSVR substrate by radiometric scintillation assay
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 372.47, ALogP 4.7, HBA 5, HBD 0, PSA 47.09, QED 0.52
Compound (SMILES): N#Cc1ccc(N2CCN([C@@H]3C=C(c4cc5c(N)cccc5c(=O)[nH]4)CC3)CC2)cc1
InChIKey: UYSWVENMUWDLDZ-FQEVSTJZSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of N-terminal GST-tagged human full length PARP1 (2 to 1041 residues) expressed in baculovirus infected Sf9 cells using histone mixture (H2A and H2B) and biotinylated NAD+ as substrate in presence of activated DNA incubated for 60 mins by chemiluminescence assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 411.51, ALogP 3.35, HBA 5, HBD 2, PSA 89.15, QED 0.65
Compound (SMILES): C[C@@H](Nc1ncnc2[nH]c(-c3ccncc3)cc12)c1ccccc1
InChIKey: PIKQXZXKAHGTFO-CYBMUJFWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR using poly[Glu:Tyr] (4:1) as substrate in presence of [gamma33P]ATP by radiometric HotSpot assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 315.38, ALogP 4.19, HBA 4, HBD 2, PSA 66.49, QED 0.59
Compound (SMILES): CN(C)/C=N/c1nc(=O)n(C[C@H](O)COC(c2ccccc2)(c2ccccc2)c2ccccc2)s1
InChIKey: MNWWKYXIZAOUBP-FTGODIDHSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human Cathepsin K expressed in Pichia pastoris X-33 using Z-Gly-Pro-Arg-AMC as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by fluorescence based microplate reader assay
Measurement: IC50 = 10080 nM (pChEMBL 5)
Descriptors: MW 488.61, ALogP 3.9, HBA 7, HBD 1, PSA 79.95, QED 0.21
Compound (SMILES): CNC(=O)c1cn(C[C@H](F)CCc2ccc(NC(=O)Cc3cc(OC4CC(F)(F)C4)cc(C)n3)nn2)nn1
InChIKey: GEHZIZWHNLQFAS-OAHLLOKOSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Binding affinity to wild-type human partial length JAK3 JH1 catalytic domain (I781 to S1124 residues) expressed in mammalian expression system by Kinomescan method relative to control
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 532.53, ALogP 2.46, HBA 9, HBD 2, PSA 136.81, QED 0.38
Compound (SMILES): COc1ccc(-c2c3c4cc(OC)c(O)cc4[nH]c(=O)c3n3ccc4cc(O)c(OC)cc4c23)cc1O
InChIKey: NZFSEFXZZPPHMO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant wild type EGFR (696 to C terminal end) (unknown origin) using poly (Glu-Tyr) as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by ELISA
Measurement: IC50 = 307.7 nM (pChEMBL 6.510000228881836)
Descriptors: MW 498.49, ALogP 4.9, HBA 8, HBD 4, PSA 125.65, QED 0.27
Compound (SMILES): Cc1nc(CN(C)[C@H]2CCCc3cccnc32)cc(N2CCN(C)[C@H](C)C2)n1
InChIKey: LZMLDTRNPXORID-UZLBHIALSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human HPBALL cells assessed as inhibition of APC-conjugate clone 12G5 antibody signal incubated for 3 hrs by flow cytometric analysis
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 380.54, ALogP 2.83, HBA 6, HBD 0, PSA 48.39, QED 0.81
Compound (SMILES): O=C(NCc1cn(-c2ccc(O)c(F)c2)nn1)c1cc2cc(Cl)ccc2[nH]1
InChIKey: AXXDWEHJHMJKTF-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of C-terminal His-tagged recombinant human MIF expressed in Escherichia coli BL21 (DE3) using 4-HPP as substrate preincubated for 10 mins followed by substrate addition by UV absorption spectrum analysis
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 385.79, ALogP 3.18, HBA 5, HBD 3, PSA 95.83, QED 0.5
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)O)cc1)c1[nH]c(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1
InChIKey: PTIVVOLWASWSSP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of recombinant SHP2 (262 to 532 amino acids) (unknown origin) incubated for 1 hr using 20 uM DiFMUP by DiFMUP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 464.46, ALogP 4.15, HBA 6, HBD 3, PSA 155.29, QED 0.22
Compound (SMILES): COc1ccc([C@H]2C[C@@H]2NCC2CCN(CCCc3ccc(C(=O)NO)cc3)CC2)cc1
InChIKey: HQQZDZUCNFOPJH-RPBOFIJWSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 437.58, ALogP 3.6, HBA 5, HBD 3, PSA 73.83, QED 0.39
Compound (SMILES): Cc1cc(-c2cnc3cc(-c4ccc(N5CCN(C(C)C)CC5)nc4)ccn23)c2ccccc2n1
InChIKey: MIQNNSWBNZHANG-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 using casein as substrate by [gamma-33P]-ATP assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 462.6, ALogP 5.45, HBA 6, HBD 0, PSA 49.56, QED 0.36
Compound (SMILES): CCOP(=O)(OCC)C(=Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1)P(=O)(OCC)OCC
InChIKey: XVMWELNRLBAKPF-UHFFFAOYSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Induction of degradation of Flag-tagged human HMGCR-dCat-ELuc membrane domain (1 to 499 residues) expressed in HEK293 cells assessed as reduction in HMGCR-dCat-Eluc protein level after 4 hrs by luciferase reporter assay
Measurement: EC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 488.54, ALogP 8.11, HBA 6, HBD 0, PSA 71.06, QED 0.29
Compound (SMILES): Cc1cnc(NS(C)(=O)=O)nc1COc1ccc(C(C)(C)c2cc(Cl)c(OCCCl)c(C#N)c2)cc1
InChIKey: RHMINSZZIGELKG-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Modulation of AR in human LNCAP cells transfected with PSA reporter gene assessed as inhibition of R1881-induced PSA luciferase activity pretreated for 1 hr followed by R1881 addition and measured after 24 hrs by luciferase assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 549.48, ALogP 5.2, HBA 7, HBD 1, PSA 114.2, QED 0.35
Compound (SMILES): CC(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O
InChIKey: PNFBXEASENQIGI-JQGYAOAWSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Biochemical Assay: Assay Reaction ConditionsAssay Volume: 70 μlReaction Volume: 50 μlCD73: 0.3208 nMAMP: 15 μMAssay Buffer: 25 mM Tris-HCL, pH 7.4, 0.01% Brij-35, 0.01% BSA, 5 mM MgCl2Assay Procedure:Used 384 clear plate.Made dose titration of testing compounds in assay buffer, 10 points ½ log titrations in duplicates starting at 100 μM.Added 25 μl of CD73 to each well for a final concentration of 320 pM.Incubated at RT for 15 min.Added 25 μl of AMP to each well for a final concentration of 15 μM.Incubated at RT for 10 min.Added 10 μl of Malachite Green Reagent A, incubate at RT for 10 min.Added 10 of Malachite Green Reagent B, incubate at RT for 45 min.Read the Absorbance on Envision plate reader using excitation filter: Cy5 620 nM.The ability of the compounds disclosed herein to inhibit CD73 activity was quantified and the respective IC50 values were determined.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 477.84, ALogP 0.99, HBA 10, HBD 5, PSA 172.08, QED 0.28
Compound (SMILES): Cc1cc(/C=C2/C(=O)Nc3ccc(NC(=O)CCN4CCOCC4)cc32)cc(C)c1O
InChIKey: YRRKUWAOFPVMTL-DEDYPNTBSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 (unknown origin)
Measurement: IC50 = 12150 nM (pChEMBL 4.920000076293945)
Descriptors: MW 421.5, ALogP 3.16, HBA 5, HBD 3, PSA 90.9, QED 0.65
Compound (SMILES): CC[C@H](C)n1c(=O)c(NCc2ccc(S(=O)(=O)CC)cn2)nc2cnc(-c3c(OC)ncnc3C3CC3)nc21
InChIKey: DCSACVSUKUQBSN-HNNXBMFYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at GAL4 DBD-fused human RORgamma LBD expressed in pGL4.3 luc2P/GAL4UAS/hygro and pBIND transfected HEK293 cells assessed as inhibition of RORgamma driven transcriptional activity incubated for 20 to 24 hrs by Bright-Glo luciferase assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 550.65, ALogP 3.3, HBA 12, HBD 1, PSA 154.74, QED 0.31
Compound (SMILES): O=S(=O)(N1CCC(Nc2cnnc3ccc(C(O)(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1)C(F)(F)F
InChIKey: KHSMOHJFGXROJA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in HEK293 cells assessed as forskolin-stimulated cAMP accumulation measured after 30 mins by HTRF assay
Measurement: EC50 = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 611.47, ALogP 5.95, HBA 6, HBD 2, PSA 95.42, QED 0.26
Compound (SMILES): COc1ccccc1C1c2c(CCO)n[nH]c2C(=O)N1c1ccc(-c2ccon2)cc1
InChIKey: APFUKKWTUFRERG-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 416.44, ALogP 3.36, HBA 6, HBD 2, PSA 104.48, QED 0.5
Compound (SMILES): CC(C#Cc1cccc(C(=O)NCc2ccccc2OC(F)(F)F)c1)N(O)C(N)=O
InChIKey: USPGDVAVCCDZAL-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH (1 to 555 residues) expressed in Escherichia coli BL21-(DE3) using PHOME substrate incubated for 30 to 45 mins by fluorescence based assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 421.38, ALogP 3.03, HBA 4, HBD 3, PSA 104.89, QED 0.39
Compound (SMILES): Cc1nnc(Nc2nccc(-c3ccc(CNC(=O)c4cnc(C(C)(C)C)s4)c(C)c3)n2)s1
InChIKey: QRSVEFILWKCRMU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged BTK expressed in baculovirus infected Sf21 insect cells using fluorescein-labeled polyGAT peptide substrate measured after 30 mins by TR-FRET assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 479.64, ALogP 5.04, HBA 9, HBD 2, PSA 105.58, QED 0.4
Compound (SMILES): N#CC1(NC(=O)C2(NC(=O)c3ccccc3)CCCC2)CC1
InChIKey: JGBLZEJXWLGTQI-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins followed by substrate addition by fluorimetric assay
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 297.36, ALogP 1.9, HBA 3, HBD 2, PSA 81.99, QED 0.89
Compound (SMILES): CNC(=O)c1nc(C)n2ccc(Nc3nccc(-n4cc(N[C@@H]5CCOC[C@@H]5N)c(C)n4)n3)cc12
InChIKey: NPSUYJDNOFYGMK-DLBZAZTESA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin)
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 476.55, ALogP 1.56, HBA 11, HBD 4, PSA 149.31, QED 0.33
Compound (SMILES): Cc1ccc(F)c2[nH]c3c(c12)CN(C(=O)c1cc(C(F)(F)F)[nH]n1)[C@@H](C)C3
InChIKey: JJLCJTRWPFBLFJ-VIFPVBQESA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of human CFTR F508 deletion mutant expressed in rat FRT cells coexpressing HS-YFP assessed as increase in iodide influx pre-incubated for 15 to 30 mins in presence of forskolin by fluorescent method
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 380.35, ALogP 3.94, HBA 2, HBD 2, PSA 64.78, QED 0.63
Compound (SMILES): Cc1nnc2n1-c1ccccc1NCC2
InChIKey: OSYMOIHZFYBDKJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His/FLAG-tagged BRD4 BD1 (unknown origin) using histone H4-TetraAcetylated-biotin peptide as substrate incubated for 20 mins by AlphaLISA assay
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 200.25, ALogP 1.54, HBA 4, HBD 1, PSA 42.74, QED 0.7
Compound (SMILES): COc1ccc(CC[C@@H](NC(=O)[C@H](COCc2ccccc2)NC(C)=O)C(=O)N[C@H](Cc2ccccc2)C(=O)NO)cc1
InChIKey: LIWJGPAGHBDEIK-NLDZOOGBSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of recombinant human MMP12 catalytic domain (Gly106 to Gly263 residues) expressed in Escherichia coli BL21 Codon Plus cells using 5-FAM/QXL520 FRET peptide as substrate preincubated for 15 mins followed by substrate addition and measured at 3 mins interval for 60 mins by fluorescence assay
Measurement: IC50 = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 590.68, ALogP 2.07, HBA 7, HBD 5, PSA 155.09, QED 0.13
Compound (SMILES): COc1cc(SCc2ccc(CN3CCCC3)o2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1
InChIKey: QOEFDQQUMQBVOB-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human N-terminal GST-tagged ALK (1058 to 1620 residues) expressed in baculovirus expression system using Srctide as substrate incubated for 1 hr by mobility shift assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 615.18, ALogP 6.48, HBA 10, HBD 3, PSA 121.62, QED 0.15
Compound (SMILES): CCCCc1cn(-c2ccc(NC(=O)Nc3cc(O)ccc3C)cc2)nn1
InChIKey: LRSYQBKWUVFWSC-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase DDX3X (SINGLE PROTEIN), Homo sapiens
UniProt: O00571
Assay: Inhibition of human DDX3X using dsRNA as substrate measured every 30 sec for 40 mins by FRET assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 365.44, ALogP 4.27, HBA 5, HBD 3, PSA 92.07, QED 0.61
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)Cc1cccc2ccccc12)C(N)=O
InChIKey: IAAKPYYXZFIUKN-PMACEKPBSA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Inhibition of recombinant human N-terminal His6-tagged NTMT1 (1 to 222 residues) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIL using GPKRIA peptide and SAM as substrate pre-incubated for 10 mins in presence of SAM followed by substrate addition by SAHH coupled fluorescence assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 410.52, ALogP 1.47, HBA 4, HBD 3, PSA 118.52, QED 0.54
Compound (SMILES): CCCC[C@](C)(CO)Nc1nc(N)nc2cc(C)cnc12
InChIKey: MXNGCMNNCJYGEZ-OAHLLOKOSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at TLR8 in human cryopreserved PBMC assessed as inhibition of IL-12p40 production measured after 24 hrs
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 289.38, ALogP 2.27, HBA 6, HBD 3, PSA 96.95, QED 0.75
Compound (SMILES): C#CCN(C)Cc1ccc(OCCCCCN2CCN(c3cccc4c3ccn4S(=O)(=O)c3ccccc3)CC2)cc1
InChIKey: CUFJQHNVDRIQJL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6 receptor expressed in HEK293 cells measured after 1 hr by microbeta plate reader method
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 584.79, ALogP 5.31, HBA 7, HBD 0, PSA 58.02, QED 0.16
Compound (SMILES): COc1cccc(-c2cn(C)c(=O)c3[nH]c(C(=O)NCc4ccc(C(=O)Nc5ccccc5N)cc4)cc23)c1
InChIKey: ZNKHCSORNQHLOY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) by fluorescence based assay
Measurement: IC50 = 54.5 nM (pChEMBL 7.260000228881836)
Descriptors: MW 521.58, ALogP 4.31, HBA 6, HBD 4, PSA 131.24, QED 0.24
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3cncc(N)c3)oc12
InChIKey: UJTZRINRMALHTE-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 using 7-ethoxyresorufin as substrate after 35 mins in presence of NADP+ by EROD assay
Measurement: IC50 = 22.9 nM (pChEMBL 7.639999866485596)
Descriptors: MW 378.38, ALogP 3.62, HBA 7, HBD 1, PSA 96.81, QED 0.54
Compound (SMILES): CC(=O)n1ncc2c(NC(=O)NCc3cc(C(F)(F)F)nn3-c3cccc(Cl)c3)cccc21
InChIKey: KTENNXWUXBELHO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO-K1 cells assessed as inhibition of capsaicin-induced Ca2+ response treated with compound 6 mins prior to capsaicin addition and measured after overnight incubation by FLIPR assay
Measurement: Ki = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 476.85, ALogP 4.88, HBA 6, HBD 2, PSA 93.84, QED 0.44
Compound (SMILES): C=CCC1N(S(=O)(=O)c2ccc(F)cc2)c2ccc(C(=O)NCc3ccccc3Cl)cc2C12CCN(C(C)=O)CC2
InChIKey: FNPZGSGOALNQKN-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in CHO-K1 cells assessed as inhibition of LHRH-induced response preincubated for 20 mins followed by LHRH addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 596.12, ALogP 5.44, HBA 4, HBD 1, PSA 86.79, QED 0.37
Compound (SMILES): CC(C)n1cnnc1-c1cccc(NC(=O)NCc2ccccc2)n1
InChIKey: ACYAZAAITCADJZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin)
Measurement: IC50 = 7018 nM (pChEMBL 5.150000095367432)
Descriptors: MW 336.4, ALogP 3.24, HBA 5, HBD 2, PSA 84.73, QED 0.75
Compound (SMILES): Nc1cc(Cc2cccc(C(F)(F)F)c2)c2nn[nH]c2n1
InChIKey: OULGOWJVPMGCES-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of recombinant human MPO incubated for 10 mins in presence of 240 mM NaCl and 10 uM H2O2 by aminophenyl fluorescein based assay
Measurement: IC50 = 683 nM (pChEMBL 6.170000076293945)
Descriptors: MW 293.25, ALogP 2.54, HBA 4, HBD 2, PSA 80.48, QED 0.76
Compound (SMILES): COc1ccc(-c2nn3c(C)cc(C)nc3c2CC(=O)N(C)Cc2ccccc2)cc1
InChIKey: ZLYNGRLFEMETRY-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]-PK11195 from TSPO A147T mutant (unknown origin) expressed in human HEK293T cells assessed as inhibitory constant incubated for 90 mins by microbeta scintillation counting method
Measurement: Ki = 27.3 nM (pChEMBL 7.559999942779541)
Descriptors: MW 414.51, ALogP 4.22, HBA 5, HBD 0, PSA 59.73, QED 0.47
Compound (SMILES): Cc1ccoc1C(=O)Nc1cc(F)c(N2C(=O)c3ccccc3C2=O)c(F)c1F
InChIKey: OHYRNNUKSKXFBG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGluR1 in presence of EC20 concentration of glutamate by calcium mobilization assay
Measurement: EC50 = 591 nM (pChEMBL 6.230000019073486)
Descriptors: MW 400.31, ALogP 4.06, HBA 4, HBD 1, PSA 79.62, QED 0.53
Compound (SMILES): Nc1nnc(-c2ccccc2O)cc1N1CC[C@H](O)[C@@H](O)C1
InChIKey: QDSVGQOZFIDYIH-KBPBESRZSA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Binding affinity to polybromo-1 (2) (unknown origin) by ITC analysis
Measurement: Kd = 892 nM (pChEMBL 6.050000190734863)
Descriptors: MW 302.33, ALogP 0.36, HBA 7, HBD 4, PSA 115.73, QED 0.63
Compound (SMILES): CC(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N1C[C@@H](F)C[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(N)=O)[C@@H](C)O
InChIKey: LMAKZEVZUHQCKN-XCQPDQAKSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to human KEAP1 Kelch domain (322 to 609 residues) incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 1594 nM (pChEMBL 5.800000190734863)
Descriptors: MW 762.7, ALogP -5.81, HBA 12, HBD 11, PSA 370.13, QED 0.05
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1cc(NS(=O)(=O)c1ccc(N3CCCCC3)cc1)c(O)c2O
InChIKey: QCHPIYSSJOJOKL-UHFFFAOYSA-N
Target: Phosphoglycerate mutase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18669
Assay: Inhibition of human recombinant PGAM1 by measuring decrease in OD by enzyme based assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 478.53, ALogP 3.66, HBA 7, HBD 3, PSA 124.01, QED 0.38
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccc(O)cc2)ccc1OC(=O)N(C)C
InChIKey: FMXYAIYVEVLHLD-YBFXNURJSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition and measured after 4 mins by Ellman's method
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 357.37, ALogP 2.23, HBA 6, HBD 2, PSA 100.46, QED 0.63
Compound (SMILES): COc1ccc(-n2cc(-c3ccc(C(F)(F)F)cc3)c3cc(-c4ccc(C(=O)O)cc4)cnc32)cc1
InChIKey: YJUHMSSLTRWCSU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of recombinant SHP2 (262 to 532 amino acids) (unknown origin) incubated for 1 hr using 10 uM DiFMUP by DiFMUP assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 488.47, ALogP 7.09, HBA 4, HBD 1, PSA 64.35, QED 0.29
Compound (SMILES): CC[C@@H](C)n1c(=O)c(NCc2ccc(S(=O)(=O)CC)cn2)nc2cnc(-c3c(OC)ncnc3C3CC3)nc21
InChIKey: DCSACVSUKUQBSN-OAHLLOKOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Reporter Gene Assay: A nuclear receptor transactivation assay is performed to quantitate the ability of test compounds to inhibit RORγ transactivation of a luciferase reporter. A similar assay is described in: Khan et al., Bioorganic & Medicinal Chemistry Letters 23 (2013), 532-536. The system uses transiently transfected HEK 293 cells cotransfected with two plasmids (pGL4.3, luc2P/GAL4UAS/Hygro, and pBIND, Gal4DBD hRORC LBD1-3). The positive control is co-transiently transfected with both plasmids, and the negative control contains the pGL4.3 promoter sequence. Assays are assembled in 384 well plates where transiently transfected cells and test compound at varying concentrations are incubated for 20-24 h.The next day, assays plates are taken out and equilibrated at RT for 20-30 minutes. Bright-Glo Luciferase Assay System is used to detect Luciferase production. After addition of Bright GLO detection reagent, the plates are incubated at RT for 20 minutes. The plates are read on an Envision plate reader to measure luminescence signal. The RLU signal is converted to POC relative to control and blank wells.
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 550.65, ALogP 3.3, HBA 12, HBD 1, PSA 154.74, QED 0.31
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2cn(C)c3ccccc23)[nH]1
InChIKey: TWXZUFPTRMFTBN-RPBOFIJWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using compound purified by traditional preparative HPLC work-flow
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 503.69, ALogP 5.39, HBA 5, HBD 2, PSA 83.02, QED 0.34
Compound (SMILES): Cc1ccc(-n2cc(C(=O)NCCN3CCOCC3)c(-c3ccccc3)n2)cc1
InChIKey: RYWGSHGOMGIFHO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged KDM5B expressed in Sf9 insect cells using biotin-H3K4me as substrate by ALPHA
Measurement: IC50 = 850.7 nM (pChEMBL 6.070000171661377)
Descriptors: MW 390.49, ALogP 2.91, HBA 5, HBD 1, PSA 59.39, QED 0.7
Compound (SMILES): O=C(c1cc2ccccc2[nH]1)N1CCC(NCCSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: NLWCAOVKKAKFPB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat striatal membranes incubated for 120 mins by microbeta scintillation counting method
Measurement: Ki = 177 nM (pChEMBL 6.75)
Descriptors: MW 505.63, ALogP 6.16, HBA 3, HBD 2, PSA 48.13, QED 0.28
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CCCCN)C(C)C)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(N)=O)C(C)C
InChIKey: ILQNQNXHECHYOX-RBAYCRCTSA-N
Target: Sodium channel protein type 8 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQD0
Assay: Inhibition of human Nav1.6 expressed in HEK293 cells incubated for 30 mins by FLIPRTetra fluorescent membrane potential assay
Measurement: EC50 = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 7596.8
Compound (SMILES): CCC(=O)CCCCCC(NC(=O)c1cncs1)c1[nH]c(-c2ccccc2)nc1C(N)=O
InChIKey: IWHILOQIJOWDKF-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 = 4701 nM (pChEMBL 5.329999923706055)
Descriptors: MW 453.57, ALogP 4.03, HBA 6, HBD 3, PSA 130.83, QED 0.36
Compound (SMILES): COc1cc(CNCCCCN2C(=O)c3cccc4cccc(c34)C2=O)ccc1O
InChIKey: CLRJYSFMIAITSV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 13670 nM (pChEMBL 4.860000133514404)
Descriptors: MW 404.47, ALogP 3.72, HBA 5, HBD 2, PSA 78.87, QED 0.44
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3ccc4ccccc4n3)oc12
InChIKey: AUWYCDXSGWMWBW-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 using 7-ethoxyresorufin as substrate after 35 mins in presence of NADP+ by EROD assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 413.43, ALogP 5.19, HBA 6, HBD 0, PSA 70.79, QED 0.38
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(-n2cc(CCCN(C)C)nn2)cc1
InChIKey: ICUNRVAIRIJOGL-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase DDX3X (SINGLE PROTEIN), Homo sapiens
UniProt: O00571
Assay: Inhibition of human DDX3X using dsRNA as substrate measured every 30 sec for 40 mins by FRET assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 378.48, ALogP 3.71, HBA 5, HBD 2, PSA 75.08, QED 0.66
Compound (SMILES): CCCCCCCCOc1cc(C)c2ccccc2c1CNCCC(=O)O
InChIKey: VYXPGVWMUPSZLZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Antagonist activity at recombinant human S1P5 receptor expressed in Chem-1 cells assessed as EC80 S1P-induced calcium flux measured for 180 secs by FLIPR assay
Measurement: EC50 = 406 nM (pChEMBL 6.389999866485596)
Descriptors: MW 371.52, ALogP 5.45, HBA 3, HBD 2, PSA 58.56, QED 0.46
Compound (SMILES): CN1CCC(NC(=O)CCC(=O)c2ccc(F)cc2F)CC1
InChIKey: HGESAZWCLRHYBI-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Antagonist activity at CXCR7 (unknown origin) expressed in CHO-K1 cells co-expressing beta-arrestin assessed as reduction in compound-1 induced response pre-incubated for 15 mins before compound-1 addition
Measurement: IC50 = 3680 nM (pChEMBL 5.429999828338623)
Descriptors: MW 310.34, ALogP 2.14, HBA 3, HBD 1, PSA 49.41, QED 0.85
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)c1ccco1)C(N)=O
InChIKey: ZUFFKHRRMZRWLI-JYJNAYRXSA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Inhibition of recombinant human full-length His6-tagged NTMT1 (1 to 222 residues) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIL competent cells pre-incubated for 10 mins in presence of SAM and SAHH before RCC1-6 addition and measured after 15 mins by fluorescence based SAHH-coupled assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 492.58, ALogP -1.27, HBA 7, HBD 7, PSA 222.66, QED 0.09
Compound (SMILES): C[C@H]1C=C(C2=Nc3cc(Cl)ccc3Nc3ccc(C#N)cc32)CCN1C
InChIKey: LLPALJXSNNSHCW-ZDUSSCGKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 362.86, ALogP 5.04, HBA 4, HBD 1, PSA 51.42, QED 0.77
Compound (SMILES): CC(C)c1cc(-c2cnn3ccc(-c4cc5c(c(C(F)(F)F)c4)C(=O)N([C@@H](C)C4CC4)C5)nc23)ccc1C(=O)O
InChIKey: VHCSLWRCKYDLOT-INIZCTEOSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant N-terminal FLAG-tagged full-length human PI3K p110alpha/human p85alpha co- expressed in Sf9 insect cells using phosphatidylinositol 4,5-bisphosphate as substrate preincubated for 60 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP-Glo lipid kinase assay
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 548.57, ALogP 6.66, HBA 5, HBD 1, PSA 87.8, QED 0.29
Compound (SMILES): CC(C)(C)OC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)NCCCn1c(=O)c2cc(F)ccc2n2c(=S)[nH]nc12
InChIKey: JCNIXRCQAYEKLX-KRWDZBQOSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of biotin-Ahx-CETFDPPLHSpTAI-NH2 binding to recombinant human full-length HA-EGFP-tagged Plk1 PBD expressed in HEK293A cells preincubated for 30 mins followed by biotin-Ahx-CETFDPPLHSpTAI-NH2 addition and measured after 1 hr by 3,3',5,5'-tetramethylbenzidine substrate based ELISA
Measurement: IC50 = 3310 nM (pChEMBL 5.480000019073486)
Descriptors: MW 578.67, ALogP 3.37, HBA 10, HBD 3, PSA 148.82, QED 0.2
Compound (SMILES): CC(Nc1c(Cl)cnc2ccc(-c3cnc(C(C)(C)O)nc3)nc12)c1ccccc1F
InChIKey: JGVFDTLFVROGOH-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Displacement of fluorescent labeled probe from human recombinant His-tagged TNFalpha (77 to 233 residues) expressed in Escherichia coli preincubated for 1 hr followed by fluorogenic probe addition and measured after 3 hrs by HTRF assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 437.91, ALogP 5.28, HBA 6, HBD 2, PSA 83.82, QED 0.44
Compound (SMILES): CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1cc2ccccc2[nH]1)c1ccc(OC)cc1
InChIKey: VKBYAIUQLMENJW-SFDSKYPQSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to estrogen receptor (unknown origin)
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 423.51, ALogP 6.64, HBA 2, HBD 2, PSA 62.32, QED 0.26
Compound (SMILES): O=S(=O)(/C=C/c1ncccc1Cl)c1ccc(Cl)cc1
InChIKey: GPWCCPNKJFDCPI-VQHVLOKHSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 (unknown origin) expressed in human U2OS cells co-expressing Keap1 assessed as increase in Nrf2 nuclear translocation incubated for 6 hrs under dark condition by pathhunter assay
Measurement: EC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 314.19, ALogP 3.83, HBA 3, HBD 0, PSA 47.03, QED 0.86
Compound (SMILES): CC[C@@H](C)[C@@H](NS(=O)(=O)c1cccc(-c2ccccc2Cl)c1)C(=O)NO
InChIKey: LFISSNVDUYLGFP-SJKOYZFVSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A light chain using SNAPtide as substrate preincubated with enzyme for 2 mins followed by substrate addition and measured for 0-5 mins by FRET assay
Measurement: IC50 = 587 nM (pChEMBL 6.230000019073486)
Descriptors: MW 396.9, ALogP 3.21, HBA 4, HBD 3, PSA 95.5, QED 0.49
Compound (SMILES): C#CCOc1ccc2ncnc(N3CCN(C)CC3)c2c1
InChIKey: DXMUEXITTDZDNT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat brain using acetylthiocholine iodide as substrate by Ellman's UV-vis spectrophotometric method
Measurement: IC50 = 83900 nM (pChEMBL 4.079999923706055)
Descriptors: MW 282.35, ALogP 1.39, HBA 5, HBD 0, PSA 41.49, QED 0.8
Compound (SMILES): O=S(=O)(/C=C/c1ccc(Cl)cn1)c1ccccc1F
InChIKey: UXQHXVOZGYQGBX-BQYQJAHWSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 (unknown origin) expressed in human U2OS cells co-expressing Keap1 assessed as increase in Nrf2 nuclear translocation incubated for 6 hrs under dark condition by pathhunter assay
Measurement: EC50 = 1036 nM (pChEMBL 5.989999771118164)
Descriptors: MW 297.74, ALogP 3.32, HBA 3, HBD 0, PSA 47.03, QED 0.87
Compound (SMILES): COc1cc(CNCCN2CCNCC2)ccc1-c1cc2c(N[C@H](CO)c3ccccc3)ncnc2[nH]1
InChIKey: YMEGPZYEQXKMQM-RUZDIDTESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR using poly[Glu:Tyr] (4:1) as substrate in presence of [gamma33P]ATP by radiometric HotSpot assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 501.64, ALogP 2.77, HBA 8, HBD 5, PSA 110.36, QED 0.2