lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2nc(CNC(=O)/C=C/c3cccc(O)c3)cc3c2[nH]c2ccccc23)cc1
InChIKey: AYHPBHOMWOJVIC-NTEUORMPSA-N
Target: Topoisomerase I (SINGLE PROTEIN), Bos taurus
UniProt: Q2HPH0
Assay: Inhibition of calf thymus topoisomerase 1-mediated relaxation of supercoiled pBR322 DNA measured after 30 mins by agarose gel electrophoresis method
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 449.51, ALogP 5.43, HBA 4, HBD 3, PSA 87.24, QED 0.3
Compound (SMILES): N[C@H](C(=O)O)[C@H](OCc1cccc(NC(=O)CCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIKey: FKWBPFZLNZBTPN-ROUUACIJSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Inhibition of human EAAT1 expressed in HEK293 cells assessed as reduction in [3H]-D-Asp uptake incubated for 4 mins by scintillation counting method
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 454.4, ALogP 2.66, HBA 5, HBD 4, PSA 138.95, QED 0.43
Compound (SMILES): Cn1cnc(S(=O)(=O)N2CC(Nc3cccc(C(F)(F)F)c3)C(c3ccc(F)cc3)C2)c1
InChIKey: VNSGJPJUJSVBHV-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]N-Methyl-SSR504734 binding to human recombinant GlyT1c expressed in CHO cell membranes incubated for 1 hr by liquid scintillation spectrometry
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 468.48, ALogP 3.85, HBA 5, HBD 1, PSA 67.23, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc([Se]CCO)cc1
InChIKey: PHKYJIORMBYNFE-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 after 15 mins by stopped flow carbon dioxide hydration assay
Measurement: Ki = 27.1 nM (pChEMBL 7.570000171661377)
Descriptors: MW 280.21
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@H](NC(=O)c4ccncc4)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341
InChIKey: LEMJHJWEWMEGFV-RZSQPIHOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [125I]BNtxA from mouse MOR expressed in CHO cell membranes after 90 mins by filter binding assay
Measurement: Ki = 40.59 nM (pChEMBL 7.389999866485596)
Descriptors: MW 403.48, ALogP 2.33, HBA 5, HBD 1, PSA 63.69, QED 0.8
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CCc2ccccc2)CCCCCCC[C@@H](C(=O)N(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O
InChIKey: GSINGDMHIPZAJY-DLXWRWKMSA-N
Target: Telomeric repeat-binding factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15554
Assay: Displacement of 5-((2R,6S,9S,12S,15S,18S,21S,24S)-3-((S)-2-((S)-1-amino-3-methyl-1-oxobutan-2-ylcarbamoyl)pyrrolidine-1-carbonyl)-15-(4-aminobutyl)-2-hydroxy-12-(4-hydroxybenzyl)-6,9,18,24-tetraisobutyl-21-methyl-5,8,11,14,17,20,23,26,29-nonaoxo-4,7,10,13,16,19,22,25,28-nonaazatetratriacontan-34-ylcarbamoyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from TRF2 TRFH domain (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: Ki = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 816.06, ALogP 3.18, HBA 7, HBD 5, PSA 186.12, QED 0.23
Compound (SMILES): CCCCOc1nc(Br)cnc1NS(=O)(=O)c1cccc(Cl)c1Cl
InChIKey: ZKWAJRIRPLTVFQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at recombinant human CCR4 expressed in CHO-K1 cells assessed as inhibition of CCL22 induced Ca2+ mobilization after 2 hrs by FMAT based fluorescence assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 455.16, ALogP 4.53, HBA 5, HBD 1, PSA 81.18, QED 0.62
Compound (SMILES): Cn1c(COc2cccc(C(=O)O)c2)nc2ccc(Oc3ccc(F)cc3)nc21
InChIKey: QDNCSUMDZIPGHG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at recombinant human GAL4-DBD fused PPARgamma LBD expressed in COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 393.37, ALogP 4.18, HBA 6, HBD 1, PSA 86.47, QED 0.53
Compound (SMILES): COCCNC(=O)c1cc2c(OC(=O)N(C)C)cccc2[n+](C)c1.[I-]
InChIKey: KPCRHDQKBOSIHE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every min for 10 mins by Ellman's method
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 332.38, ALogP 1.1, HBA 4, HBD 1, PSA 71.75, QED 0.66
Compound (SMILES): O=[N+]([O-])c1cccc(-c2cc(-c3ccc(-c4ccccc4)cc3)c3ncccc3n2)c1
InChIKey: LHPUNLIPSUJRPL-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human Top1B expressed in Top1B deficient Saccharomyces cerevisiae EKY3 assessed as decrease in relaxation of supercoiled pSK DNA preincubated for 15 mins followed by DNA addition and measured after 1 to 16 mins by agarose gel electrophoresis
Measurement: IC50 = 67530 nM (pChEMBL 4.170000076293945)
Descriptors: MW 403.44, ALogP 6.54, HBA 4, HBD 0, PSA 68.92, QED 0.25
Compound (SMILES): C=CC(=O)Nc1ccc(-c2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)cn1
InChIKey: ZDLQELFFSGCMII-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 460.84, ALogP 6.19, HBA 3, HBD 3, PSA 83.12, QED 0.4
Compound (SMILES): N#Cc1cc(F)cc(Oc2ccc(S(=O)(=O)C(F)(F)F)c3c2CC(F)(F)[C@H]3O)c1
InChIKey: QAODNBXSDBLNTQ-HNNXBMFYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to His-tagged HIF-2alpha PAS-B domain (unknown origin) after 2 hrs by scintillation proximity assay
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 437.32, ALogP 4.01, HBA 5, HBD 1, PSA 87.39, QED 0.73
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc2[nH]cc(CN3CCN(C)CC3)c2c1)c1ccccc1
InChIKey: XNLAEVVAFHZWEB-ZIADKAODSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of N-terminal GST tagged human PDGFRbeta (557 to 1106 end residues) cytoplasmic domain expressed in baculovirus expression system preincubated for 10 mins followed by fluorescein amidite-labelled peptide substrate addition measured after 1 hr by mobility shift assay
Measurement: IC50 = 135.1 nM (pChEMBL 6.869999885559082)
Descriptors: MW 521.62, ALogP 4.63, HBA 6, HBD 3, PSA 89.7, QED 0.25
Compound (SMILES): Cn1c(COc2cccc(C(=O)O)c2)nc2ccc(Oc3cccc(OC(F)(F)F)c3)cc21
InChIKey: ZKTOXNZNHAZRCB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at recombinant human GAL4-DBD fused PPARalpha LBD expressed in COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 458.39, ALogP 5.54, HBA 6, HBD 1, PSA 82.81, QED 0.39
Compound (SMILES): OC[C@H]1O[C@@H](c2nc(-c3ccc(-c4ccccc4)cc3)n[nH]2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: NIARDQNUDKGRGO-UYTYNIKBSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase-b assessed as release of inorganic phosphate using glucose-1-phosphate as substrate in presence of AMP and glycogen by spectrophotometric method
Measurement: Ki = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 383.4, ALogP 0.65, HBA 7, HBD 5, PSA 131.72, QED 0.45
Compound (SMILES): OCc1cnn(-c2ccccc2)n1
InChIKey: FSQUEGQOOFGQGQ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z1M0
Assay: Antagonist activity at P2X7 receptor in Swiss mouse peritoneal macrophages assessed as inhibition of ATP-induced propidium iodide uptake after 25 mins by flow cytometric analysis
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 175.19, ALogP 0.76, HBA 4, HBD 1, PSA 50.94, QED 0.73
Compound (SMILES): CCc1ccc(-c2cc(NC3CCN(C4CC4)CC3)c3cc(OC)c(OCCCN4CCCC4)cc3n2)o1
InChIKey: DATFGAXLCSNDRI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a using biotinylated-H3K9 peptide as substrate after 1 hr in presence of SAM by TR-FRET assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 518.7, ALogP 5.97, HBA 7, HBD 1, PSA 63, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCNC[C@@H]2Cc2ccccc2)cc1
InChIKey: GRIQMCZUTORETQ-INIZCTEOSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human transmembrane tumor-associated carbonic anhydrase 9 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 359.45, ALogP 0.99, HBA 4, HBD 2, PSA 92.5, QED 0.85
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(CC(C)C)C(C)C(=O)N3C)cc1
InChIKey: RQPKKSVEMBJZOS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of JQ1-FITC binding to His6-tagged BRD4-BD1 (unknown origin) expressed in Escherichia coli BL21 (DE3)-codon plus-RIL cells incubated in dark for 4 hrs by fluorescence anisotropy assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 401.53, ALogP 3.62, HBA 4, HBD 1, PSA 69.72, QED 0.83
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCN(C4CCC4)CC3)cc2)c1
InChIKey: OZZKDZOTEKSQCX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of GST-tagged PI3Kgamma PH domain (unknown origin) using PIP2 as subtrate after 1 hr in presence of biotin-labeled PIP3 by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 578.74, ALogP 3.46, HBA 9, HBD 1, PSA 100.13, QED 0.41
Compound (SMILES): Cc1c(-c2cccc3c(CCCOc4cccc5ccccc45)c(C(=O)O)[nH]c23)c(COc2cccc(C=O)c2)nn1C
InChIKey: XEIVCDDCSGGZSG-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FAM labelled Bid-BH3 binding to N-terminal GST-tagged human recombinant MCL1 expressed in Escherichia coli BL2(DE3) after 60 mins by TR-FRET assay
Measurement: IC50 = 59.5 nM (pChEMBL 7.21999979019165)
Descriptors: MW 573.65, ALogP 7.13, HBA 6, HBD 2, PSA 106.44, QED 0.13
Compound (SMILES): Fc1cccc(Nc2nc(N3CCOCC3)c3nc[nH]c3n2)c1
InChIKey: ATXCPBSNGKDZOO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) using Cdc25 peptide as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 314.32, ALogP 2.07, HBA 6, HBD 2, PSA 78.96, QED 0.77
Compound (SMILES): O=C(OCc1ccccc1)N1Cc2ccc(N3CCN(C4CCCC4)CC3)cc2C1
InChIKey: FUWNTUBEOVLTGS-UHFFFAOYSA-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 by microbeta scintillation counting method
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 405.54, ALogP 4.4, HBA 4, HBD 0, PSA 36.02, QED 0.76
Compound (SMILES): O=C(CCc1ccccc1)OCCc1ccc(O)c(O)c1
InChIKey: BAOQYBMFTWKHLF-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of QD-labeled amyloid beta (1 to 42) (unknown origin) aggregation after 24 hrs by inverted fluorescence microscopic method
Measurement: EC50 = 5930 nM (pChEMBL 5.230000019073486)
Descriptors: MW 286.33, ALogP 2.82, HBA 4, HBD 2, PSA 66.76, QED 0.63
Compound (SMILES): Cn1c(-c2cccnc2)nc2c(NC3CCCC3)ncnc21
InChIKey: KDIBHOZUSSKCMY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from recombinant human adenosine A3 receptor transfected in CHO cell membranes after 3 hrs by microbeta scintillation counting analysis
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 294.36, ALogP 2.78, HBA 6, HBD 1, PSA 68.52, QED 0.8
Compound (SMILES): N[C@H](C(=O)O)[C@H](OCc1ccccc1)C(=O)Nc1ccc(Oc2cc(F)c(F)cc2Br)cc1
InChIKey: VQNZVGSJHAMMFA-SFTDATJTSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Inhibition of human EAAT2 expressed in HEK293 cells assessed as reduction in [3H]-D-Asp uptake incubated for 4 mins by scintillation counting method
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 521.31, ALogP 4.46, HBA 5, HBD 3, PSA 110.88, QED 0.36
Compound (SMILES): Cc1cnc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)cc3)sc2n1
InChIKey: DDSYMWYFBWUMQR-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Biochemical Assay: USP28: Each assay was performed in a final volume of 20 μL in assay buffer containing 20 mM Tris-HCl (pH 8.0, (1M Tris-HCl, pH 8.0 solution; Corning 46-031-CM)), 2 mM CaCl2) (1M Calcium Chloride solution; Sigma #21114) 2 mM BME (2-Mercaptoethanol; Sigma 63689-25ML-F), 0.01% Prionex (0.22 μM filtered, Sigma # G-0411), and 0.01% Triton X-100. Stock compound solutions were stored at −20° C. as 10 mM in DMSO. Up to 1 month prior to the assay, 2 mM test compounds were pre-dispensed into assay plates (Black, low volume; Corning #3820) and frozen at −20° C. Prestamped assay plates were allowed to come to room temperature on the day of the assay. For the screen, 100 nL of 2 mM was pre-dispensed for a final screening concentration of 10 μM (DMSO(fc)=0.5%). Enzyme (USP28, construct USP28 (USP28-5(1-1077)-TEV-6*His; LifeSensors) concentration and incubation times were optimized for the maximal signal-to-background while maintaining initial velocity conditions at a fixed substrate concentration. The final concentration of the enzyme in the assay was 400 pM. Final substrate (Ub-Rh110; Ubiquitin-Rhodamine 110, R&D Systems # U-555) concentration was 25 nM with [Ub-Rh110]<<Km. 10 μL of 2× enzyme was added to assay plates (pre-stamped with compound) either simultaneously with 2×Ub-Rh110 or preincubated with USP28 40 minutes prior to the addition of 10 μL of 2×Ub-Rh110 to compound plates. Plates were incubated stacked for 90 minutes at room temperature before fluorescence was read on the Envision (Excitation at 485 nm and Emission at 535 nm; Perkin Elmer) or on the PheraSTAR (Excitation at 485 nm and Emission at 535 nm; BMG Labtech).
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 396.52, ALogP 1.96, HBA 7, HBD 3, PSA 96.17, QED 0.61
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)cc2OC(C)C)c(Cl)c1Cl
InChIKey: IOENDXXUMVWGKE-SFHVURJKSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase 2 alpha assessed as relaxation of supercoiled plasmid pNO1 DNA incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 518.4, ALogP 5.1, HBA 4, HBD 4, PSA 120.52, QED 0.31
Compound (SMILES): Clc1cncc(NCCCN2CCN(c3ccccc3)CC2)n1
InChIKey: RUCWOVBWUVMXEY-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human HRH1 expressed in HEK cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 331.85, ALogP 2.75, HBA 5, HBD 1, PSA 44.29, QED 0.82
Compound (SMILES): CC(=O)n1cc(C(=O)Nc2cc(C(=O)O)ccc2NCc2ccccc2)c2ccccc21
InChIKey: YXVSLVZGQGBLMB-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of biotinylated-H4KAc4 binding to human His6-tagged CBP (R1081 to G1197 residues) expressed in Escherichia coli BL21(DE3) after 2.5 hrs by luminescence-based AlphaScreen assay
Measurement: IC50 = 4110 nM (pChEMBL 5.389999866485596)
Descriptors: MW 427.46, ALogP 4.86, HBA 5, HBD 3, PSA 100.43, QED 0.41
Compound (SMILES): CCCS(=O)(=O)NCCOc1ccc2c(c1)[C@@H](Cc1ccc(Cl)c(Cl)c1)[C@@H](N)CC2
InChIKey: DUECEVFEHFYWQB-KNQAVFIVSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Displacement of [3H]N-Methyl-SSR504734 from human GlyT1c expressed in cell membranes incubated for 1 hr by liquid scintillation spectrometry
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 471.45, ALogP 4.3, HBA 4, HBD 2, PSA 81.42, QED 0.53
Compound (SMILES): Cc1ccc(-c2nnc(SC3=CS(=O)(=O)c4ccccc43)o2)cc1
InChIKey: QNYTUOCUDVGRCR-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptococcus neoformans var. neoformans serotype D (strain JEC21 /ATCC MYA-565) (Filobasidiella neoformans)
UniProt: Q5KP44
Assay: Inhibition of recombinant Cryptococcus neoformans His-tagged IMPDH expressed in Escherichia coli BL21 (DE3) using IMP as substrate in presence of NAD
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 356.43, ALogP 3.92, HBA 6, HBD 0, PSA 73.06, QED 0.71
Compound (SMILES): Clc1cccc(Nc2nc(N3CCOCC3)c3nc[nH]c3n2)c1
InChIKey: LSPGUWJDWURIPZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) using Cdc25 peptide as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 2830 nM (pChEMBL 5.550000190734863)
Descriptors: MW 330.78, ALogP 2.59, HBA 6, HBD 2, PSA 78.96, QED 0.77
Compound (SMILES): Cc1noc(C)c1-c1ccc(C(=O)N2[C@@H](c3ccccc3Cl)SC[C@H]2C(=O)O)cc1
InChIKey: RZAMDGBOOPJHJQ-GHTZIAJQSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity to human FFA2R expressed in HEK293T cells assessed as induction beta-arrestin-2 recruitment after 10 mins by BRET assay
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 442.92, ALogP 4.95, HBA 5, HBD 1, PSA 83.64, QED 0.61
Compound (SMILES): Cl.Cl.Cl.NCc1ccc(-c2cnccc2-c2ccncc2)o1
InChIKey: UTXAVQIOXKJAGD-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of CYP2A6 in human liver microsomes using coumarin as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 251.29, ALogP 2.86, HBA 4, HBD 1, PSA 64.94, QED 0.78
Compound (SMILES): Nc1cc(F)ccc1NC(=O)c1ccc(NC(=O)Cc2ccc(C(F)(F)F)cc2)cn1
InChIKey: IZIKWODGAGKQGP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using p53 (379 to 382 residues) derived fluorogenic peptide RHKKAc
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.38, ALogP 4.26, HBA 4, HBD 3, PSA 97.11, QED 0.41
Compound (SMILES): COc1cc(/C=C2/SC(=S)N(Nc3ncc(C(F)(F)F)cc3Cl)C2=O)cc(OC)c1OC
InChIKey: VIMOVYKCVLCLBD-MKMNVTDBSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of acid sphingomyelinase in human HuH7 cell lysate using NBD-sphingomyelin as substrate after 30 mins by TLC based fluorescence assay
Measurement: IC50 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 505.93, ALogP 5.01, HBA 8, HBD 1, PSA 72.92, QED 0.43
Compound (SMILES): O=C(CC12CC3CC(CC(C3)C1)C2)Nc1cccc2nc(-c3ccc([N+](=O)[O-])cc3)ccc12
InChIKey: IHIYYBGYWYIXMO-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced EtBr uptake after 2 hrs by fluorescence assay relative to control
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 441.53, ALogP 6.36, HBA 4, HBD 1, PSA 85.13, QED 0.37
Compound (SMILES): Cc1ccc(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3c2)cc1
InChIKey: IONMUFZKIJOLDZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at recombinant human GAL4-DBD fused PPARalpha LBD expressed in COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.42, ALogP 4.95, HBA 5, HBD 1, PSA 73.58, QED 0.51
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(-c3cc(C#N)ccc3Cl)cs2)cc1
InChIKey: LZXSHJBVVMKFBW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H]-2-(4-(ethylsulfonyl)phenyl)-N-(4-(2-(methoxymethyl)phenyl)thiophen-2-yl)acetamide from purified N-(HN)6-GST-TCS-human RORgammat (258 to 518 residues) incubated for 16 hrs by scintillation proximity assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 444.97, ALogP 4.91, HBA 5, HBD 1, PSA 87.03, QED 0.58
Compound (SMILES): C=Cc1cccnc1CN(CCCCN)C[C@H]1Cc2ccccc2CN1
InChIKey: PSBSPLYSCIXZNC-OAQYLSRUSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDF1alpha-induced calcium flux pretreated for 25 mins followed by SDF1alpha addition measured for 90 secs by calcium dye-based fluorescence assay
Measurement: IC50 = 484 nM (pChEMBL 6.320000171661377)
Descriptors: MW 350.51, ALogP 2.98, HBA 4, HBD 2, PSA 54.18, QED 0.68
Compound (SMILES): COC(=O)c1ccccc1S(=O)(=O)Nc1cncc(-c2ccc(-c3ccc4c(c3)CN(C)C4=O)s2)c1
InChIKey: QAAIBKMZMVAWED-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of perforin (unknown origin)-mediated 51Cr-labelled human Jurkat cell lysis preincubated with protein for 30 mins followed by cell addition measured after 4 hrs by gamma counting method
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 519.6, ALogP 4.65, HBA 7, HBD 1, PSA 105.67, QED 0.37
Compound (SMILES): CO/N=C/c1ccc2nc(OC)c([C@@H](c3ccccc3)[C@](O)(CCN(C)C)c3cccc4ccccc34)cc2c1
InChIKey: HEWYVFYBHCHYTA-VVHGZZDQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 533.67, ALogP 6.35, HBA 6, HBD 1, PSA 67.18, QED 0.17
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)cc(F)c1F)N1CCN(CC2CC2)CC1
InChIKey: KWXWPGMPFMOVTP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) by ELISA
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 438.48, ALogP 2.96, HBA 4, HBD 1, PSA 69.3, QED 0.67
Compound (SMILES): Cl.O=C(NCCCCCCCCNc1c2c(nc3ccccc13)CCCC2)c1cnc(Cl)c(Cl)c1
InChIKey: UVYXLOOZDBQSQO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using acetylthiocholine iodide as substrate after 8 mins by Ellman's method
Measurement: IC50 = 10.65 nM (pChEMBL 7.96999979019165)
Descriptors: MW 499.49, ALogP 7, HBA 4, HBD 2, PSA 66.91, QED 0.22
Compound (SMILES): CNC(=O)c1cc(I)c(-n2cccc2)c(I)c1O
InChIKey: UQPAYWZEVWDWMV-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: Binding affinity to N-terminal His6-tagged p53 DNA binding domain Y220C mutant (94 to 312 residues) (unknown origin) expressed in Escherichia coli C41 by ITC
Measurement: Kd = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 468.03, ALogP 2.75, HBA 3, HBD 2, PSA 54.26, QED 0.67
Compound (SMILES): Br.O=c1[nH]c2c(c(=O)n1O)C1CCNCC1S2
InChIKey: DVHJXAPRTIWFJQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNH activity of recombinant HIV1 reverse transcriptase RNase H assessed as reduction in internal cleavage of RNA strand using RNA/DNA duplex substrate HTS-1
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 241.27, ALogP -0.67, HBA 6, HBD 3, PSA 87.12, QED 0.41
Compound (SMILES): COc1cccc(Nc2nc(-c3cccc([N+](=O)[O-])c3)nc3ccccc23)c1
InChIKey: HIBLLKSICIFOKM-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins followed by Hoechst 33342 addition measured at 60 secs interval up to 120 mins by fluorescence assay
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 372.38, ALogP 4.96, HBA 6, HBD 1, PSA 90.18, QED 0.39
Compound (SMILES): O=[N+]([O-])c1cc(S(=O)(=O)C(F)F)ccc1Nc1cc(F)cc(Cl)c1
InChIKey: CDOLAAMXGRJGPL-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to His-tagged HIF-2alpha PAS-B domain (unknown origin) after 2 hrs by scintillation proximity assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 380.73, ALogP 4.13, HBA 5, HBD 1, PSA 89.31, QED 0.62
Compound (SMILES): CCC/C(CC)=N\Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIKey: HYAFSICDHOBLRM-ATVHPVEESA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using kynuramine as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 4860 nM (pChEMBL 5.309999942779541)
Descriptors: MW 318.4, ALogP 4.7, HBA 6, HBD 1, PSA 80.42, QED 0.46
Compound (SMILES): O=C(CCC1CCCC1)NC[C@H]1NC[C@H](O)[C@@H](O)[C@H]1O
InChIKey: SFJPPPBOKXDWNK-UVLXDEKHSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: Inhibition of human recombinant alpha-galactosidase A using 4-MU-alpha-d-galactopyranoside as substrate by fluorescence assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 286.37, ALogP -0.87, HBA 5, HBD 5, PSA 101.82, QED 0.45
Compound (SMILES): NC(=O)c1cc2ccc(C(F)(F)F)cc2n1-c1cccc(CCC(=O)O)c1
InChIKey: PAZIMPXGOOSMCS-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibition of recombinant human sPLA2-10 expressed in Escherichia coli BL21(DE3) using 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine as substrate pretreated for 20 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 376.33, ALogP 3.77, HBA 3, HBD 2, PSA 85.32, QED 0.71
Compound (SMILES): CCCOc1ccc(NC(=O)c2ccncc2)cc1C#N
InChIKey: KYPZWKUPGRJLCQ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated for 10 mins followed by substrate addition by UV spectrophotometric method
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 281.32, ALogP 2.99, HBA 4, HBD 1, PSA 75.01, QED 0.91
Compound (SMILES): CN(C)Cc1cccc(CN/C=C2/C(=O)NC(=O)c3ccccc32)c1
InChIKey: POOPZHQADYAZTF-LDADJPATSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human HRH1 expressed in HEK cell membranes after 90 mins by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 335.41, ALogP 2.15, HBA 4, HBD 2, PSA 61.44, QED 0.65
Compound (SMILES): COc1cc(-c2noc3c2CCCC3N(C)Cc2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: GSVDNDMMECMQNQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase (unknown origin) expressed in HEK293 cells harboring SCP99-Lon mutation assessed as reduction in Abeta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 446.53, ALogP 5.49, HBA 6, HBD 0, PSA 56.32, QED 0.39
Compound (SMILES): Cc1c(O)ccc2c(-c3ccc(Cl)cc3)cc(=O)oc12
InChIKey: XOIJMYSTCXJAAV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 286.71, ALogP 4.13, HBA 3, HBD 1, PSA 50.44, QED 0.68
Compound (SMILES): O=c1[nH]c(CCCO)nc2sc3c(c12)CCC3
InChIKey: HBFGDBLPBCNGRB-UHFFFAOYSA-N
Target: Exoenzyme S (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q93SQ1
Assay: Inhibition of recombinant Pseudomonas aeruginosa PAK His6-tagged ExoS ADPRT domain expressed in Escherichia coli using human GST-fused vH-Ras as substrate measured over 30 mins in presence of 14.3.3beta and epsilonNAD+ by fluorescence assay
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 250.32, ALogP 1.4, HBA 4, HBD 2, PSA 65.98, QED 0.86
Compound (SMILES): CCc1c(N(CC)C2CCOCC2)cc2oc(CN3CCOCC3)cc2c1C(=O)NCc1c(OC)cc(C)[nH]c1=O
InChIKey: HGVOGVKCDOMMKJ-UHFFFAOYSA-N
Target: EZH1/SUZ12/EED/AEBP2/RBBP4 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q09028
Assay: Inhibition of human N-terminal His-tagged EZH2/flag-tagged EED/SUZ12/AEBP2/RBAP48 A677G mutant (2 to end residues) expressed in baculovirus infected Sf9 insect cells using histone H3 (1 to 50 residues)-GGK as substrate after 2 hrs in presence of SAM by fluorescence assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 566.7, ALogP 3.77, HBA 8, HBD 2, PSA 109.27, QED 0.38
Compound (SMILES): O=C(O)CCCOc1ccc(C(=O)c2cccc3ccccc23)c2ccccc12
InChIKey: JUJWEKSHBCJKKI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from membrane bound human CB2 receptor after 1 hr by beta scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.43, ALogP 5.47, HBA 3, HBD 1, PSA 63.6, QED 0.34
Compound (SMILES): COc1ccc(Cn2cc(CNC(=O)[C@@H](C)CC[C@H]3O[C@H]4C[C@H]5[C@@H]6CC[C@@H]7C[C@@H](OCc8ccccc8)CC[C@]7(C)[C@H]6CC[C@]5(C)[C@H]4[C@@H]3C)nn2)cc1
InChIKey: NZAGKVJVNVEOPB-KPZDTIPVSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42) (unknown origin) self-aggregation after 24 hrs by thioflavin-T fluorescence assay
Measurement: IC50 = 5840 nM (pChEMBL 5.230000019073486)
Descriptors: MW 723.01, ALogP 8.63, HBA 7, HBD 1, PSA 87.5, QED 0.2
Compound (SMILES): CC(C)Oc1ccc(NC(=O)CNC(=O)c2cc(C(C)C)c(O)cc2O)cc1Nc1nccc(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: FTYINMUIRSPEOX-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK (unknown origin) using poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins by ELISA
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 676.8, ALogP 5.84, HBA 11, HBD 6, PSA 191.87, QED 0.1
Compound (SMILES): CC(C)COc1ccc(-c2cc(C(=O)O)nc(S)n2)cc1I
InChIKey: GIUNSGAZFBTGTB-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 5 mins followed by substrate addition measured for 20 mins by spectrophotometric method
Measurement: IC50 = 463 nM (pChEMBL 6.329999923706055)
Descriptors: MW 430.27, ALogP 3.77, HBA 5, HBD 2, PSA 72.31, QED 0.43
Compound (SMILES): CC1=C(c2cccc(O)c2)C(c2ccc(OCCN3CCC(C)CC3)cc2)Oc2ccc(O)cc21
InChIKey: AMQJPZHBETWGKB-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells in phenol red free RPMI medium containing 5% charcoal dextran-treated FBS incubated for 4 hrs by SP1 and anti-ER rabbit monocolnal antibody based in-cell Western assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 471.6, ALogP 6.27, HBA 5, HBD 2, PSA 62.16, QED 0.44
Compound (SMILES): COc1cccc(OCc2cccc(F)c2)c1
InChIKey: MTSKIWKWOPODKV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB incubated for 15 mins using p-tyramine substrate by Amplex red reagent based fluorescence assay
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 232.25, ALogP 3.41, HBA 2, HBD 0, PSA 18.46, QED 0.8
Compound (SMILES): O=C(c1ccc(-c2ccc(F)cc2F)o1)N1CCc2ccccc2C1
InChIKey: POVUZAOUAQHAAL-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human U937 cells-derived PDE4B using [3H]-cAMP as substrate after 30 mins
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 339.34, ALogP 4.42, HBA 2, HBD 0, PSA 33.45, QED 0.69
Compound (SMILES): COc1ccccc1/C=C/C(=O)/C=C/c1ccc(O)c(Br)c1
InChIKey: ZLXPXRIHKFQMEJ-OAMUUVBCSA-N
Target: Lymphocyte antigen 96 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6Y9
Assay: Displacement of bis-ANS to recombinant human MD2 after 5 mins by fluorescence assay
Measurement: IC50 = 4220 nM (pChEMBL 5.380000114440918)
Descriptors: MW 359.22, ALogP 4.46, HBA 3, HBD 1, PSA 46.53, QED 0.8
Compound (SMILES): N#Cc1ccc(F)cc1Cn1c(N2CCC[C@@H](N)C2)nc2c(-c3cccs3)c[nH]c2c1=O
InChIKey: UWNBHOSPKNHUIX-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using Gly-Pro-AMC as substrate preincubated for 10 mins followed by substrate addition measured for 5 to 10 mins
Measurement: IC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 448.53, ALogP 3.44, HBA 7, HBD 2, PSA 103.73, QED 0.5
Compound (SMILES): Cc1ccc2nc(N3CCCc4ccc(F)cc4C3)cc(NCCN(C)C)c2c1
InChIKey: LVWOSDNXAXUSNF-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of RSV Long fusion protein assessed as protection against virus induced cytopathic effect in infected human Hep2 cells after 5 days by CCK8 assay
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 392.52, ALogP 4.61, HBA 4, HBD 1, PSA 31.4, QED 0.69
Compound (SMILES): CS(=O)(=O)c1cccc(-c2cc(C(=O)N3CCN(C(=O)c4ccc(Cl)cc4)C(c4ccc(Cl)cc4)C3)c[nH]c2=O)c1
InChIKey: LINZFPBJUUZTPE-UHFFFAOYSA-N
Target: Eukaryotic initiation factor 4A-III (SINGLE PROTEIN), Homo sapiens
UniProt: P38919
Assay: Inhibition of MLN51-induced full length recombinant human N-terminal His6/SUMO-tagged eIF4A3 RNA dependent ATPase activity expressed in Escherichia coli BL21(DE3) using single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 610.52, ALogP 5.09, HBA 5, HBD 1, PSA 107.62, QED 0.34
Compound (SMILES): COc1ccccc1N1CCN(CC(O)CN2C(=O)NC(C)(c3ccc(C)cc3)C2=O)CC1.Cl
InChIKey: GQGXFFRBMBQASB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2L receptor expressed in HEK293 cell membranes after 1 hr by Microbeta scintillation counting method
Measurement: Ki = 876 nM (pChEMBL 6.059999942779541)
Descriptors: MW 452.56, ALogP 1.95, HBA 6, HBD 2, PSA 85.35, QED 0.63
Compound (SMILES): CCc1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1C#Cc1ccsc1
InChIKey: OZVPWKSFEHDQIH-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of DDR1 (unknown origin) incubated for 1 hr using fluorescein-poly-GAT substrate by TR-FRET based LANCE ULTRA kinase assay
Measurement: IC50 = 695 nM (pChEMBL 6.159999847412109)
Descriptors: MW 511.61, ALogP 5.73, HBA 4, HBD 1, PSA 35.58, QED 0.44
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)N(C)CCc2cccc(F)c2)C[C@H](N)[C@H]1NC(C)=O
InChIKey: MTLQUEGBKZFSIS-BHDDXSALSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus chicken/china/1220/2012(H5N1) neuraminidase using 4-MU-NANA as substrate pre-incubated for 10 mins followed by substrate addition measured after 40 mins by fluorescence assay
Measurement: IC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 419.54, ALogP 2.56, HBA 4, HBD 2, PSA 84.66, QED 0.64
Compound (SMILES): Cc1cc(C#N)c(F)cc1-c1c(C(=O)NC2CC2)nn2c1OCC(F)C2
InChIKey: CICKNGAWODWCEX-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full length human PDE4D3
Measurement: IC50 = 558 nM (pChEMBL 6.25)
Descriptors: MW 358.35, ALogP 2.49, HBA 5, HBD 1, PSA 79.94, QED 0.91
Compound (SMILES): Cc1ccc2nc(N3CCCc4ccc(F)cc4C3)cc(NC3(CN)COC3)c2c1
InChIKey: LDHDNVRPASCZTE-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of RSV Long fusion protein assessed as protection against virus induced cytopathic effect in infected human Hep2 cells after 5 days by CCK8 assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 406.51, ALogP 3.77, HBA 5, HBD 2, PSA 63.41, QED 0.69
Compound (SMILES): [N-]=[N+]=Nc1cc(CN2CCC(C=O)CC2)nc2ccccc12
InChIKey: HQJWVUZCQRHTNL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured over 5 mins by UV-Vis spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 295.35, ALogP 3.59, HBA 4, HBD 0, PSA 81.96, QED 0.37
Compound (SMILES): Fc1ccc(-c2[nH]c3cc(F)ccc3c2Cn2cncn2)cc1
InChIKey: ACESEBBYNPGPSX-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using androstenedione as substrate and NADPH preincubated for 24 hrs followed by substrate addition measured after 24 hrs by ELISA
Measurement: IC50 = 54.4 nM (pChEMBL 7.260000228881836)
Descriptors: MW 310.31, ALogP 3.75, HBA 3, HBD 1, PSA 46.5, QED 0.63
Compound (SMILES): COc1cc(NC2(c3ccc(Br)cc3)C(=O)N(C(C)(C)C)C(=O)/C2=C/c2ccccc2)cc(OC)c1OC
InChIKey: NPPDBLSLSPXIRG-KQWNVCNZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human H3R expressed in HEK293 cells harboring glosensor-22F cAMP plasmid DNA assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated with cells followed by forskolin addition measured after 10 mins by luminescence assay
Measurement: EC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 579.49, ALogP 6.03, HBA 6, HBD 1, PSA 77.1, QED 0.27
Compound (SMILES): COc1ccc(C2NC(=S)Nc3nc4c(c(N)c32)CCCC4)cc1
InChIKey: RIXYCWGCLUQKNA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthiocholine as substrate pretreated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 7640 nM (pChEMBL 5.119999885559082)
Descriptors: MW 340.45, ALogP 2.94, HBA 4, HBD 3, PSA 72.2, QED 0.73
Compound (SMILES): COC(=O)[C@@]12C=C[C@@H](CC(=O)Nc3ccc(Cl)cc3)C[C@@H]1CC(C)=C[C@H]2/C=C(\Cl)c1ccc(C(=O)O)cc1
InChIKey: VVILYNHSRXZKRA-YPNFLZGNSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of FITC-AhxBak-OH binding to human 45-84/C37 Bcl-xL after 2 hrs by fluorescent polarization assay
Measurement: Ki = 2740 nM (pChEMBL 5.559999942779541)
Descriptors: MW 554.47, ALogP 6.96, HBA 4, HBD 2, PSA 92.7, QED 0.29
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(OCc2ccc(C(=O)N3CCc4ccccc4C3)cc2)cc1
InChIKey: OLTOKYDMDAPWFC-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in HEK293 cells assessed as increase in calcium mobilization by Fluo-8 dye based fluorescence assay
Measurement: EC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 453.54, ALogP 5.05, HBA 3, HBD 1, PSA 66.84, QED 0.51
Compound (SMILES): Cn1ncc2c1Nc1ccccc1N(C(=O)CCc1cccc(N3CCN(Cc4cc(O)cc(O)c4)CC3)c1)C2
InChIKey: CPKIFBWRQMQOIR-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]-oxytocin from human OTR expressed in HEK293 cell membranes after 90 mins by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 538.65, ALogP 4.38, HBA 8, HBD 3, PSA 97.1, QED 0.34
Compound (SMILES): CC(C)=C[C@@H]1Oc2cc(O)ccc2-c2oc3c4c(cc(O)c3c(=O)c21)OC(C)(C)C=C4
InChIKey: GDQXJMLXEYSICD-IBGZPJMESA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D2 catalytic domain (86 to 413 residues) expressed in Escherichia coli strain BL21 using [3H]cAMP as substrate after 15 mins by liquid scintillation counter analysis
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 418.45, ALogP 5.46, HBA 6, HBD 2, PSA 89.13, QED 0.51
Compound (SMILES): N#Cc1ccc(-c2csc(N/N=C/c3ccc(N4CCOCC4)cc3)n2)cc1
InChIKey: HZZXTYYNESZNPW-OEAKJJBVSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using tyramine hydrochloride as substrate after 30 mins by Amplex Red reagent based horseradish peroxidase enzyme-coupled fluorescence assay
Measurement: IC50 = 42908 nM (pChEMBL 4.369999885559082)
Descriptors: MW 389.48, ALogP 3.96, HBA 7, HBD 1, PSA 73.54, QED 0.53
Compound (SMILES): C#CCOC(=O)C/C(C=O)=C\CC1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C
InChIKey: NUNLEKGRODVYKH-REEBVUFHSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Sus scrofa
UniProt: P00591
Assay: Inhibition of porcine pancreatic lipase using p-nitrophenyl butyrate as substrate pretreated for 15 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 8640 nM (pChEMBL 5.059999942779541)
Descriptors: MW 356.51, ALogP 4.87, HBA 3, HBD 0, PSA 43.37, QED 0.22
Compound (SMILES): Cl.N[C@H]1[C@@H]2Cc3ccccc3[C@H]12
InChIKey: WGFSSSLTLSNEQC-RDTSDOJCSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant N-terminal His/GST-tagged LSD1 (172 to 852 residues) expressed in baculovirus infected insect cells using biotin-labeled H3K4me2 (1 to 24 residues) as substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 145.2, ALogP 1.28, HBA 1, HBD 1, PSA 26.02, QED 0.58
Compound (SMILES): CC(C)COc1ccc(NC(=O)c2ccncc2)cc1C#N
InChIKey: KNOAERZIUBDPSQ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated for 10 mins followed by substrate addition by UV spectrophotometric method
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 295.34, ALogP 3.24, HBA 4, HBD 1, PSA 75.01, QED 0.92
Compound (SMILES): COC(=O)C1=C(O)c2ccccc2S(=O)(=O)N1C
InChIKey: NGHIOTWSWSQQNT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in rat liver mitochondria using p-tyramine as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins in presence of MAO-A inhibitor clorgyline by Amplex red dye-based fluorescence assay
Measurement: IC50 = 23100 nM (pChEMBL 4.639999866485596)
Descriptors: MW 269.28, ALogP 0.72, HBA 5, HBD 1, PSA 83.91, QED 0.76
Compound (SMILES): Nc1n[nH]c2ccc(NC(=O)C3CCCCN3)cc12
InChIKey: YLKNSGGEKDIDEU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of ATG13 binding to full-length ULK1 (unknown origin) expressed in HEK293T cells preincubated for 15 mins followed by human C-terminal FLAG-tagged ATG13 addition measured after 30 mins by Alphascreen assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 259.31, ALogP 1.23, HBA 4, HBD 4, PSA 95.83, QED 0.65
Compound (SMILES): NS(=O)(=O)c1ccc(-n2c(SCC(=O)Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])nc3cc4ccccc4cc3c2=O)cc1
InChIKey: JSZXDRLZCGZCFN-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of recombinant human His-tagged HER2 cytoplasmic domain (676 to 1255 residues) expressed in baculovirus virus expression system after 1 hr by ELISA
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 606.6, ALogP 3.73, HBA 11, HBD 2, PSA 210.43, QED 0.09
Compound (SMILES): COC(=O)c1cc(OC)c2c(c1-c1c(C(=O)NCCCCCCCCNc3c4c(nc5ccccc35)CCCC4)cc(OC)c3c1OCO3)OCO2
InChIKey: ZWANBUHCGPBIAB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured every minute by Ellman's method
Measurement: IC50 = 944.65 nM (pChEMBL 6.03000020980835)
Descriptors: MW 711.81, ALogP 7.22, HBA 11, HBD 2, PSA 135.7, QED 0.1
Compound (SMILES): Nc1ccccc1NC(=O)C1(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)c(Cl)c2)CCC2(CCNCC2)C1
InChIKey: IYCKUCMXKKOCGG-UHFFFAOYSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition of MMP10 (unknown origin) using fluorescently-labeled substrate measured every min for 1 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 624.08, ALogP 6.32, HBA 7, HBD 3, PSA 119.75, QED 0.26
Compound (SMILES): COC(=O)Cc1c(C)c2ccc(OCC(=O)c3ccc(F)cc3)cc2oc1=O
InChIKey: GLKXOBLAWHPBQC-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human carbonic anhydrase 9 by stopped flow CO2 hydration method
Measurement: Ki = 84.7 nM (pChEMBL 7.070000171661377)
Descriptors: MW 384.36, ALogP 3.22, HBA 6, HBD 0, PSA 82.81, QED 0.37
Compound (SMILES): COc1ccc(/C=N/NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)cc1
InChIKey: HIMDOLBBLOGHGN-YBFXNURJSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat liver mitochondria using p-tyramine as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins in presence of MAO-B inhibitor deprenyl by Amplex red dye-based fluorescence assay
Measurement: IC50 = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 387.42, ALogP 1.71, HBA 6, HBD 2, PSA 108.3, QED 0.61
Compound (SMILES): O=C(c1ccnc2ccccc12)N1CCN(C(=O)c2ccc(Br)cc2)[C@@H](c2ccc(Cl)cc2)C1
InChIKey: HCVDVJVNNFIPJL-RUZDIDTESA-N
Target: Eukaryotic initiation factor 4A-III (SINGLE PROTEIN), Homo sapiens
UniProt: P38919
Assay: Inhibition of MLN51-induced full length recombinant human N-terminal His6/SUMO-tagged eIF4A3 RNA dependent ATPase activity expressed in Escherichia coli BL21(DE3) using single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 534.84, ALogP 5.99, HBA 3, HBD 0, PSA 53.51, QED 0.32
Compound (SMILES): O=C(O)CCc1c(F)c(F)c(OCc2c(-c3ccc(Cl)cc3)nsc2C(F)(F)F)c(F)c1F
InChIKey: SRXGZCPFUAZDEA-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 short splice variant expressed in HEK293 cells assessed as increase in intracellular calcium flux incubated for 30 mins measured for 300 secs at 1 sec interval by Fluo-4 NW dye based FLIPR assay
Measurement: EC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 513.82, ALogP 6.63, HBA 4, HBD 1, PSA 59.42, QED 0.28
Compound (SMILES): O=S(=O)(NC1CCN(Cc2ccc3c(c2)Nc2nccnc2S3)CC1)N1CCCCC1
InChIKey: MECJLYUHNJXPPC-UHFFFAOYSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Inhibition of ICAM1 (unknown origin)
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 460.63, ALogP 2.97, HBA 7, HBD 2, PSA 90.46, QED 0.6