lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ncc(C)n2nc(-c3ccc4nc(-c5ccccn5)[nH]c4c3)nc12
InChIKey: CQPLWGHMXBOGJC-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Assay of Phosphodiesterase 10 Inhibition In Vitro: Recombinant human phosphodiesterase 10A (PDE10A) purified to homogeneity from Sf9 cells overexpressing PDE10A gene (GenBank/EMBL accession number: NM_001130690) was used for inhibition tests.Inhibitory activity of the compounds towards PDE10A was tested using PDE-Glo (Promega Corporation, Madison, USA) luminescent method on 96-well plates. Test was performed for 8 concentrations of the compounds. Test compounds were dissolved in 100% DMSO and resulted solutions were diluted 5× in concentrated PDE-Glo Reaction Buffer. Eight concentrations of each tested compound were obtained by subsequent dilution. 5 μl of obtained solutions were added into the wells of 96-well plate. Next, 7.5 μl of a solution containing PDE9A enzyme diluted in 1× concentrated PDE-Glo Reaction Buffer were added into the well to obtain the final amount of 2-10 ng (depending on the activity of the enzyme batch used in the study). In order to facilitate interaction between compounds and the enzyme, plates were incubated for 1 minute at room temperature and then 9 minutes at 4° C. Reaction was initiated by addition of 12.5 μl of 2 μM cAMP solution into the well and subsequently plate was incubated at 30° C.After 40 minutes reaction was stopped by addition of 12.5 μl of PDE-Glo Termination Buffer with high concentration of a known PDE10 inhibitor. Plate content was stirred with orbital shaker at 500 RPMs for 10 minutes and then in the next step 12.5 μl of freshly prepared PDE-Glo Detection Solution were added into the well.Plate was incubated for 20 minutes at room temperature before 50 μl of Kinase Glo reagent (Promega Corporation, Madison, USA) was applied into the wells and incubation at room temperature was continued for the next 10 minutes. After incubation, luminescence intensity in wells was measured with the Victor Light (Perkin Elmer Inc.) luminometer.Percent of PDE10A inhibition by tested compounds was determined based on luminescence intensity measurements in wells containing test compounds and in control wells. Results were then fitted using a four-parameter logistic fit in GraphPad Prism 5.03 software (GraphPad Software Inc.). Negative control wells contained all above mentioned reagents except test compounds and positive control wells contained all above mentioned reagents except test compounds and the PDE10A enzyme. Each chemical compound was assayed in at least two independent runs (2×96-well plate in duplicate) with at least 3 wells of each of the controls.
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 341.38, ALogP 3.35, HBA 6, HBD 1, PSA 84.65, QED 0.53
Compound (SMILES): O=C1/C(=C/c2cccc(OCc3ccc(Br)cc3)c2)N=C2SCCCN12
InChIKey: WGRUZPUCMYXYQH-PDGQHHTCSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at recombinant human GPR55 expressed in CHO cells assessed as inhibition of lysophosphatidylinositol-induced beta-arrestin recruitment preincubated for 60 mins followed by lysophosphatidylinositol addition for 90 mins measured for 1 sec by luminescence assay
Measurement: IC50 = 45800 nM (pChEMBL 4.340000152587891)
Descriptors: MW 429.34, ALogP 4.7, HBA 4, HBD 0, PSA 41.9, QED 0.66
Compound (SMILES): COc1cc(C)ccc1Oc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1NCc1cccc(OC(F)(F)F)c1
InChIKey: SLGLIMHFKSYHJM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin) after 120 mins in presence of 33P-ATP
Measurement: IC50 = 22150 nM (pChEMBL 4.659999847412109)
Descriptors: MW 581.6, ALogP 6.68, HBA 9, HBD 2, PSA 90, QED 0.21
Compound (SMILES): CN1CCN(c2cccc3c2C[C@H](CN(C)[C@H]2CCCc4cccnc42)NC3)CC1
InChIKey: VQKPLQVBEMYPHE-QPPBQGQZSA-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 SDF-1alpha-induced calcium release preincubated for 25 mins followed by SDF-1alpha stimulation and measured for 90 secs by calcium flux assay
Measurement: IC50 = 29.6 nM (pChEMBL 7.53000020980835)
Descriptors: MW 405.59, ALogP 2.86, HBA 5, HBD 1, PSA 34.64, QED 0.85
Compound (SMILES): CCOC(=O)C[C@@H]1Cc2ccccc2C2(CCC(N3CCN(C4CCCCC4)CC3)CC2)O1
InChIKey: LCJJDFOHUJHXSV-AMWOSJAMSA-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 cortex membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 454.66, ALogP 4.67, HBA 5, HBD 0, PSA 42.01, QED 0.61
Compound (SMILES): Cc1ncc(C)n2nc(-c3ccc4nc(-c5nccn5C)[nH]c4c3)nc12
InChIKey: FWBMOLUPKHZRML-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of Ca2+/calmodulin-induced recombinant human full length N-terminal GST-tagged PDE10A1 expressed in baculovirus infected Sf9 cells using cAMP as substrate pretreated for 10 mins followed by substrate addition and measured after 40 mins by kinase-Glo luminescence assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 344.38, ALogP 2.68, HBA 7, HBD 1, PSA 89.58, QED 0.53
Compound (SMILES): N/C(=N\S(=O)(=O)c1ccccc1SCc1ccccc1)NNc1nc(Cl)nc(NCc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: FCWLVTVJPMJSLM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydration assay
Measurement: Ki = 38.8 nM (pChEMBL 7.409999847412109)
Descriptors: MW 634.17, ALogP 2.7, HBA 10, HBD 5, PSA 207.44, QED 0.07
Compound (SMILES): O=C(c1c[nH]c(=O)c(-c2cccc(C(F)(F)F)c2)c1)N1CCN(C(=O)c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)C1
InChIKey: ADFAWSCWKHUYDX-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 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 600.42, ALogP 6.71, HBA 3, HBD 1, PSA 73.48, QED 0.28
Compound (SMILES): COC(=O)C1CCN(C(=O)Cn2cc(C(C)=O)c3ccccc32)CC1
InChIKey: KZKSAMVLQQWWHI-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 = 19840 nM (pChEMBL 4.699999809265137)
Descriptors: MW 342.4, ALogP 2.26, HBA 5, HBD 0, PSA 68.61, QED 0.63
Compound (SMILES): Cc1ccc(CN2CC[C@@H](N3CCC(c4ccc(O)cc4)C(F)(F)C3)C2=O)cc1
InChIKey: HKJQOALDDUBRBV-BPGUCPLFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells assessed as reduction in peak tail current after 2 to 5 mins by patch clamp based electrophysiology assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 400.47, ALogP 3.93, HBA 3, HBD 1, PSA 43.78, QED 0.85
Compound (SMILES): Cc1[nH]c2c(N3CCC(N)(C(N)=O)CC3)c(C#N)c(C(F)(F)F)nc2c1Cl
InChIKey: SJDLSGMOAPOMGA-UHFFFAOYSA-N
Target: Sodium-dependent phosphate transport protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q06495
Assay: Inhibition of human NaPi2a expressed in HEK293 cells coexpressing tetracyclin assessed as reduction in uptake of 33P-radiolabeled Pi incubated for 20 to 30 mins prior to substrate addition
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 400.79, ALogP 2.2, HBA 5, HBD 3, PSA 124.82, QED 0.71
Compound (SMILES): NC(=O)c1cc2ccccc2n1-c1cccc(/C=C/C(=O)O)c1
InChIKey: RPUIGUJEEPYAER-CMDGGOBGSA-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 = 23600 nM (pChEMBL 4.630000114440918)
Descriptors: MW 306.32, ALogP 2.83, HBA 3, HBD 2, PSA 85.32, QED 0.73
Compound (SMILES): O=C(Nc1cc(Br)ccc1-c1nnn[nH]1)c1cccc(Cl)c1
InChIKey: CKDLSXMOIAJGDN-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Desensitization of GPR35 in human HT-29 cells assessed as inhibition of zaprinast-induced dynamic mass redistribution pretreated for 1 hr followed by zaprinast stimulation
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 378.62, ALogP 3.53, HBA 4, HBD 2, PSA 83.56, QED 0.73
Compound (SMILES): COc1ccc2c(c1)O[C@@H](C=C(C)C)c1c-2oc2c3c(cc(O)c2c1=O)OC(C)(C)C=C3
InChIKey: MWXGNEFXTSBFQH-FQEVSTJZSA-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 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 432.47, ALogP 5.76, HBA 6, HBD 1, PSA 78.13, QED 0.52
Compound (SMILES): CNC1CCCc2c(-c3ccc(-n4cnc(C)c4)c(OC)c3)noc21
InChIKey: OPUGGPHLEYQYGA-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 338.41, ALogP 3.44, HBA 6, HBD 1, PSA 65.11, QED 0.79
Compound (SMILES): C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)C1C/C=C(/C=O)CC(=O)OCc1cn(Cc2ccc(C(C)(C)C)cc2)nn1
InChIKey: STSFTQNHSYCMAZ-GLTLSONMSA-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 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 545.77, ALogP 7.37, HBA 6, HBD 0, PSA 74.08, QED 0.14
Compound (SMILES): NCc1ccc(S(=O)(=O)Nc2ccc3oc(-c4ccc(NS(=O)(=O)c5ccc(Cl)s5)cc4)nc3c2)cc1
InChIKey: DJQGHSUYOXRRKE-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 20 to 40 mins by spectrometric analysis
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 575.09, ALogP 5.27, HBA 8, HBD 3, PSA 144.39, QED 0.23
Compound (SMILES): FC1(F)CCC(CN(C[C@H]2Cc3c(cccc3N3CCNCC3)CN2)[C@H]2CCCc3cccnc32)CC1
InChIKey: BOKACOBDBAIIFX-NAKRPHOHSA-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 SDF-1alpha-induced calcium release preincubated for 25 mins followed by SDF-1alpha stimulation and measured for 90 secs by calcium flux assay
Measurement: IC50 = 498 nM (pChEMBL 6.300000190734863)
Descriptors: MW 509.69, ALogP 4.71, HBA 5, HBD 2, PSA 43.43, QED 0.59
Compound (SMILES): COc1ncc(-c2cc(OC3CCOCC3)c3nc(N)nc(C)c3c2)cc1F
InChIKey: GNKQUZIRLQUKDD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate by Kinase-Glo assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 384.41, ALogP 3.29, HBA 7, HBD 1, PSA 92.38, QED 0.74
Compound (SMILES): COc1cc(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)[O-])cc4O3)nc2)c(F)cn1.[Na+]
InChIKey: NVHIVSPHWIVTQD-BMUDFBNSSA-M
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at recombinant human GPR40 expressed in HEK293 cells assessed as increase in IP1 accumulation measured after 60 mins by HTRF assay
Measurement: EC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 462.52, ALogP 5.57, HBA 5, HBD 1, PSA 81.54, QED 0.49
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O
InChIKey: YDRRZRSWPKHIHL-ZLUSMJNUSA-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 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 1130.44
Compound (SMILES): COc1ccc(-c2nc(Nc3cccc(F)c3)c3ccccc3n2)cc1OC
InChIKey: NGLMXMPQWVVNGG-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 = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 375.4, ALogP 5.2, HBA 5, HBD 1, PSA 56.27, QED 0.52
Compound (SMILES): CCOc1cc(NS(C)(=O)=O)c(OCC)cc1CNC(=O)Nc1ccc(OCC)c(C(=O)NCc2ccc(OC)cc2)c1
InChIKey: PUIDQLYMFYPKAE-UHFFFAOYSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Inverse agonist activity at GAL4-DNA binding domain-fused human ERRalpha ligand binding domain expressed in HEK293 cells assessed as inhibition of transcriptional activity after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 614.72, ALogP 4.51, HBA 8, HBD 4, PSA 153.32, QED 0.2
Compound (SMILES): COc1ccc(-c2nc3ccc(Cl)cc3c3c(=O)n(CC(=O)O)c(C)nc23)cc1
InChIKey: XWYAPLPITNOTME-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of N-terminal His10-tagged AKR1B10 (unknown origin) expressed in Escherichia coli BL21 using D,L-glyceraldehyde as substrate pretreated for 5 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 17030 nM (pChEMBL 4.769999980926514)
Descriptors: MW 409.83, ALogP 3.67, HBA 6, HBD 1, PSA 94.31, QED 0.52
Compound (SMILES): COc1ccc(-c2cc3cc(CCC(=O)O)ccc3[nH]2)cc1
InChIKey: SDCDSFGIOFPSLV-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells after 24 hrs by NFAT-luciferase reporter gene assay
Measurement: EC50 > 25 nM (pChEMBL 7.6020002365112305)
Descriptors: MW 295.34, ALogP 3.86, HBA 2, HBD 2, PSA 62.32, QED 0.75
Compound (SMILES): Cc1nn(Cc2ccccc2)c2c1c(=O)oc1ccccc12
InChIKey: UWMNUEZEGPCCCJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 371.1 nM (pChEMBL 6.429999828338623)
Descriptors: MW 290.32, ALogP 3.5, HBA 4, HBD 0, PSA 48.03, QED 0.53
Compound (SMILES): CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)[C@@]2(C)CCC(F)(F)C[C@@H]12
InChIKey: KKTJGQLYMPEHNC-MHONBASASA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at recombinant human GST-tagged FXR LBD (193 to 472 residues) expressed in baculovirus-infected insect cells assessed as recruitment of biotinylated SRC1 peptide measured after 1 hr by Alphascreen assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 440.62, ALogP 6.39, HBA 2, HBD 2, PSA 57.53, QED 0.52
Compound (SMILES): CCCSc1cc(C(=O)O)c(O)c(I)c1-n1cccc1
InChIKey: IUCGBTPKFYQLQH-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 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 403.24, ALogP 3.99, HBA 4, HBD 2, PSA 62.46, QED 0.59
Compound (SMILES): CSc1cccc(Nc2nc(-c3cccc([N+](=O)[O-])c3)nc3ccccc23)c1
InChIKey: BVFBJTICMBXYKP-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 = 94.8 nM (pChEMBL 7.019999980926514)
Descriptors: MW 388.45, ALogP 5.67, HBA 6, HBD 1, PSA 80.95, QED 0.27
Compound (SMILES): Cc1cc(C)n2nc(-c3ccc4nc(-c5ccccc5)[nH]c4c3)nc2n1
InChIKey: FUBMEBBLWOMCRA-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of Ca2+/calmodulin-induced recombinant human full length N-terminal GST-tagged PDE10A1 expressed in baculovirus infected Sf9 cells using cAMP as substrate pretreated for 10 mins followed by substrate addition and measured after 40 mins by kinase-Glo luminescence assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 340.39, ALogP 3.95, HBA 5, HBD 1, PSA 71.76, QED 0.53
Compound (SMILES): Clc1ccc(-c2csc(N/N=C/c3ccc(N4CCOCC4)cc3)n2)cc1
InChIKey: IVYAUZYPCKIEOR-LPYMAVHISA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A using tyramine hydrochloride as substrate after 30 mins by Amplex Red reagent based horseradish peroxidase enzyme-coupled fluorescence assay
Measurement: IC50 = 10559 nM (pChEMBL 4.980000019073486)
Descriptors: MW 398.92, ALogP 4.75, HBA 6, HBD 1, PSA 49.75, QED 0.5
Compound (SMILES): O=C(c1nn2c(c1-c1cc(F)c(Cl)cc1F)OCCC2)N1CCC1
InChIKey: LTQPXIUEDFTWNR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full length human PDE4D3
Measurement: IC50 > 15100 nM (pChEMBL 4.821000099182129)
Descriptors: MW 353.76, ALogP 3.11, HBA 4, HBD 0, PSA 47.36, QED 0.78
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(-c3cccnc3OCc3ccc(C(=O)OC)cc3)cs2)cc1
InChIKey: QOZJVJXEWQEQGR-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 550.66, ALogP 5.15, HBA 8, HBD 1, PSA 111.66, QED 0.27
Compound (SMILES): Cc1noc(C)c1-c1ccc(C(=O)N2[C@@H](c3ccccc3Cl)CC[C@H]2C(=O)O)cc1
InChIKey: XAUPJOHWXCIAKH-UXHICEINSA-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 = 1071.52 nM (pChEMBL 5.96999979019165)
Descriptors: MW 424.88, ALogP 5.04, HBA 4, HBD 1, PSA 83.64, QED 0.63
Compound (SMILES): O=C1/C(=C/c2cccc(OCCCCCCOc3ccc(Cl)cc3)c2)N=C2SCCCN12
InChIKey: GUVYPTUVBVOIOM-NKFKGCMQSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at recombinant human GPR55 expressed in CHO cells assessed as inhibition of lysophosphatidylinositol-induced beta-arrestin recruitment preincubated for 60 mins followed by lysophosphatidylinositol addition for 90 mins measured for 1 sec by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 471.02, ALogP 6.03, HBA 5, HBD 0, PSA 51.13, QED 0.31
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)C[C@@H](C(=O)O)NC(=O)CNC(=O)[C@H](CSC2CC(=O)N(C[C@H]3CC[C@H](C(N)=O)CC3)C2=O)NC(=O)CNC1=O
InChIKey: HJGCHXORULFDOM-BIPVHDJMSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity to human integrin alphaVbeta3 receptor using acetyl-CisoDGRCGVRSSSRTPSDKY-bio probe and streptavidin-peroxidase conjugate incubated for 3 hrs by competitive binding assay
Measurement: Ki = 19.9 nM (pChEMBL 7.699999809265137)
Descriptors: MW 781.85, ALogP -5.31, HBA 12, HBD 11, PSA 354.27, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(C)C)C(C)C)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: MQJWMJOEBDXBHH-QOHSINARSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Binding affinity to fluorescently labeled recombinant BCL6 BTB domain (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 10 mins by microscale thermophoresis method
Measurement: Kd = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 1876.2
Compound (SMILES): CCN(CC)CCOc1ccc(Nc2c(-c3ccc(F)cc3)c(=O)oc3cc(OC)ccc23)cc1
InChIKey: DBBFWHSPFGWXQQ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescent estrogen ligand from recombinant human ERalpha expressed in insect cells incubated for 2 hrs by polarization
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 476.55, ALogP 6.07, HBA 6, HBD 1, PSA 63.94, QED 0.28
Compound (SMILES): COc1ccc(NC(=O)CSC(=S)N/N=C/c2cscn2)cc1
InChIKey: LQZCEWCCFGVGLG-OMCISZLKSA-N
Target: Cystathionine gamma-lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P32929
Assay: Inhibition of cystathionine gamma-lyase (unknown origin) assessed as reduction in cysteine formation from CPM using L-cystathionine pre-incubated for 15 min followed by L-cystathionine and CPM addition and measured after 7 mins by fluorescence-based primary assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 366.49, ALogP 2.73, HBA 7, HBD 2, PSA 75.61, QED 0.47
Compound (SMILES): COc1cc2ncnc(N3CCC(CCN)CC3)c2cc1OC
InChIKey: RXPZCNOBZFXSDR-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human GFP-fused NPP1 expressed in COS7 cells using pnp-TMP as substrate after 60 mins
Measurement: Ki = 699 nM (pChEMBL 6.159999847412109)
Descriptors: MW 316.41, ALogP 2.21, HBA 6, HBD 1, PSA 73.5, QED 0.91
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(OCc2ccc(C(=O)N3CCN(c4ccccc4[N+](=O)[O-])CC3)s2)cc1
InChIKey: HFTJZAVNQUTAIL-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 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 533.61, ALogP 4.78, HBA 7, HBD 1, PSA 113.22, QED 0.24
Compound (SMILES): Cc1oc2c(c1C(=O)Oc1ccc(C#N)cc1)C(=O)c1ncccc1C2=O
InChIKey: XUGFQEYANQKCMK-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of recombinant human TDP2 using TY18 (alpha-[32P]-cordycepin-3'-labeled) as substrate after 15 mins by PAGE analysis
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 358.31, ALogP 2.85, HBA 7, HBD 0, PSA 110.26, QED 0.4
Compound (SMILES): CCCOc1ccc(-c2cc(OCCN(CC)CC)c3cc(OCCCN4CCOCC4)ccc3n2)cc1
InChIKey: MQYDILHDGDNLPO-UHFFFAOYSA-N
Target: Quinolone resistance protein NorA (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0J7
Assay: Inhibition of Staphylococcus aureus SA-1199B NorA assessed as reduction in EtBr efflux measured over 5 mins by fluorescence assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 521.7, ALogP 5.51, HBA 7, HBD 0, PSA 56.29, QED 0.24
Compound (SMILES): COc1cc(-n2cc(CN3CCC(C)CC3)nn2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: YGYGMNYVMRIARK-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human N-terminal GST-tagged ALK cytoplasmic domain (1058 to 1620 residues) expressed in baculovirus expression system using peptide substrate after 1 hr by mobility shift assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 611.17, ALogP 5.62, HBA 11, HBD 2, PSA 127.16, QED 0.23
Compound (SMILES): c1cnc2c(n1)Nc1cc(CN3CCC3)ccc1S2
InChIKey: JCLAXHNRDYADEG-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 270.36, ALogP 2.89, HBA 5, HBD 1, PSA 41.05, QED 0.78
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)cc2)o1)C(=O)NCCN
InChIKey: BKFQDASOGHAZSH-QFIPXVFZSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human full length MMP13 expressed in mouse NS0 cells using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 509.63, ALogP 2.64, HBA 7, HBD 4, PSA 143.11, QED 0.24
Compound (SMILES): O=C1Nc2ccc(C(=O)N[C@H](CO)c3ccccc3)cc2/C1=C(\c1ccc(F)c(F)c1)c1ncc[nH]1
InChIKey: PYPHCPPNCINYFF-PDWGEAQMSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of full length human PAK4 using substrate S2 after 60 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 486.48, ALogP 4.06, HBA 4, HBD 4, PSA 107.11, QED 0.31
Compound (SMILES): COc1ncc(-c2cc(OC3CCC3)c3nc(N)nc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: OEZASBKKYFBCDF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate by Kinase-Glo assay
Measurement: IC50 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 527.55, ALogP 4.6, HBA 8, HBD 2, PSA 129.32, QED 0.36
Compound (SMILES): OC(CNc1ccc2ccccc2c1)COc1cccc2[nH]c3ccccc3c12
InChIKey: DRWCWMYWMHNSHB-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Antagonist activity at human TLR4 expressed in HEK blue cells coexpressing MD-2/CD14 assessed as inhibition of LPS-induced NF-kappaB activation-mediated SEAP production after 24 hrs
Measurement: IC50 = 28530 nM (pChEMBL 4.539999961853027)
Descriptors: MW 382.46, ALogP 5.33, HBA 3, HBD 3, PSA 57.28, QED 0.37
Compound (SMILES): CC[C@H](N)C(=O)Nc1nc(C)c(-c2cnc(Cl)c(NS(=O)(=O)c3ccccc3)c2)s1
InChIKey: HALBCWFZUWLZIA-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr in presence of 10 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 41.2 nM (pChEMBL 7.380000114440918)
Descriptors: MW 465.99, ALogP 3.64, HBA 7, HBD 3, PSA 127.07, QED 0.46
Compound (SMILES): CC(=O)Nc1ccc(OC(C)C(F)(F)F)c(Cl)c1
InChIKey: JJVHUIVYWHXJDS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to His-zz-tagged RORgammat (unknown origin) after 45 mins by MS reporter assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 281.66, ALogP 3.63, HBA 2, HBD 1, PSA 38.33, QED 0.92
Compound (SMILES): N#C[C@@H]1C[C@H](N=[N+]=[N-])CN1C(=O)[C@@H](N)CCC(=O)N1CCNCC1
InChIKey: QAYBKOMLOGUZDJ-SRVKXCTJSA-N
Target: Dipeptidyl peptidase IV (SINGLE PROTEIN), Porphyromonas gingivalis
UniProt: O31048
Assay: Inhibition of Porphyromonas gingivalis N-terminal His-tagged DPP4 expressed in Escherichia coli using Gly-Pro-p-nitroanilide as substrate
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 334.38, ALogP -0.67, HBA 6, HBD 2, PSA 151.22, QED 0.39
Compound (SMILES): CCS(=O)(=O)c1ccc(C(NC(C)=O)C(=O)Nc2cc(-c3cc(C#N)cc(F)c3OC)cs2)cc1
InChIKey: YOJMBDUWFJVSKK-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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 515.59, ALogP 4.04, HBA 7, HBD 2, PSA 125.36, QED 0.47
Compound (SMILES): N#Cc1cc(COC(=O)N2C[C@@H]3[C@@H](CNC(=O)c4ccc5[nH]c(=O)oc5c4)[C@@H]3C2)cc(OC(F)(F)F)c1
InChIKey: UZACNQFBQYNUEF-NNZMDNLPSA-N
Target: Autotaxin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64610
Assay: Inhibition of recombinant rat ATX using LPC 18:1 as substrate after 2 hrs by rapidfire/MS-based analysis
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 516.43, ALogP 3.14, HBA 7, HBD 2, PSA 137.66, QED 0.51
Compound (SMILES): c1cncc(N2C[C@H]3C[C@@H]2CN3)c1
InChIKey: ZGHKBXCWIZHPBZ-PSASIEDQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha4beta2 nAChR (unknown origin)
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 175.24, ALogP 0.63, HBA 3, HBD 1, PSA 28.16, QED 0.68
Compound (SMILES): Cc1cccc(CN(CCCCN)C[C@H]2Cc3ccccc3CN2)n1
InChIKey: JDTFQBLYWCPUFC-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 = 2902 nM (pChEMBL 5.539999961853027)
Descriptors: MW 338.5, ALogP 2.65, HBA 4, HBD 2, PSA 54.18, QED 0.73
Compound (SMILES): O=S1(=O)c2ccc(Oc3cc(F)cc(F)c3)c(C(F)F)c2C(O)C1(F)F
InChIKey: FBBOQBWKDLBPEF-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 398.28, ALogP 4.11, HBA 4, HBD 1, PSA 63.6, QED 0.79
Compound (SMILES): Cc1ccn2nc([C@H](C)Nc3ncnc(N)c3-c3cccc(NS(C)(=O)=O)c3)n(-c3ccccc3)c(=O)c12
InChIKey: LCVQUFNGYSNDJN-KRWDZBQOSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human N-terminal His-tagged full length p110delta/recombinant human full length p85alpha using PIP2 as substrate preincubated for 30 mins followed by substrate addition by HTRF assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 530.61, ALogP 3.38, HBA 10, HBD 3, PSA 149.3, QED 0.29
Compound (SMILES): Cc1ccc(-c2cc3c(N4CCC(C(=O)NC(C)c5ccccc5)CC4)nccn3n2)cc1C
InChIKey: XFNCXUNIPWDPIS-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at Smo receptor in mouse NIH/3T3 cells harboring GRE-Luc assessed as inhibition of SAG-induced Hh signaling pathway preincubated with cells followed by SAG addition measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 453.59, ALogP 5.11, HBA 5, HBD 1, PSA 62.53, QED 0.46
Compound (SMILES): CN(C)C(=O)Oc1cccc2c1cc(C(=O)NCCOCCOCCN1C(=O)c3ccccc3C1=O)c[n+]2C.O=S(=O)([O-])C(F)(F)F
InChIKey: LFGCRRHRHMMUPN-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 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 535.58, ALogP 1.78, HBA 7, HBD 1, PSA 118.36, QED 0.23
Compound (SMILES): CC(C)=CCc1c(O)cc(O)c2c(=O)c3c(oc12)-c1ccc(O)cc1OC3C=C(C)C
InChIKey: SYFDWXWLRGHYAJ-UHFFFAOYSA-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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 420.46, ALogP 5.49, HBA 6, HBD 3, PSA 100.13, QED 0.48
Compound (SMILES): Cc1ccc(/C=N/NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2Cc2ccccc2)cc1
InChIKey: SPGUGSNGQBCSCH-MFKUBSTISA-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 = 89100 nM (pChEMBL 4.050000190734863)
Descriptors: MW 447.52, ALogP 3.58, HBA 5, HBD 2, PSA 99.07, QED 0.46
Compound (SMILES): Cc1oc2c(c1C(=O)Oc1ccccc1)C(=O)c1ncccc1C2=O
InChIKey: YXSVLRFIGPDDAD-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of recombinant human TDP2 using TY18 (alpha-[32P]-cordycepin-3'-labeled) as substrate after 15 mins by PAGE analysis
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 333.3, ALogP 2.98, HBA 6, HBD 0, PSA 86.47, QED 0.41
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2cc(C)ccc12
InChIKey: LKSUBTCUGJLEQW-NSHDSACASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of radioligand binding to human ERG expressed in HEK293 cell membranes by scintillation counting method
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 274.37, ALogP 2.48, HBA 5, HBD 3, PSA 84.06, QED 0.75
Compound (SMILES): CNCCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=S)Nc1ccc(C2=C3C=CC(O)=CC3Oc3cc(O)ccc32)c(C(=O)O)c1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O
InChIKey: ZVOPFMUFRSCEPA-PTJCNLTQSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Binding affinity to GLP (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: Kd = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 1966.21
Compound (SMILES): CC(C)(O)CCCC1(C)CCc2c(cc3c(c2O)C(=O)C[C@@H](c2ccc(O)cc2)O3)O1
InChIKey: ZZVYEOTUERJRTL-UBDBMELISA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using MeOSuc-AAPV-pNA as substrate measured after 30 mins by spectrometric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 426.51, ALogP 4.83, HBA 6, HBD 3, PSA 96.22, QED 0.63
Compound (SMILES): CC(=O)n1c(C#N)nc2ccccc21
InChIKey: JNDVBICHYCVUQC-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 185.19, ALogP 1.57, HBA 4, HBD 0, PSA 58.68, QED 0.63
Compound (SMILES): NCc1cccc(-c2cccc(NC(=O)Cc3ccccc3)c2)c1
InChIKey: RDQYXXHBUJMECQ-UHFFFAOYSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Displacement of 19F[(S)-methyl 2-((2-(3-(trifluoromethoxy)phenylcarbamoyl)pyrrolidine-1-carboxamido)methyl)benzoate] from complement factor D (unknown origin) by NMR based FAXS analysis
Measurement: Kd = 100000 nM (pChEMBL 4)
Descriptors: MW 316.4, ALogP 3.99, HBA 2, HBD 2, PSA 55.12, QED 0.75
Compound (SMILES): Cc1nc(NC(=O)[C@@H](N)C(C)C)sc1-c1cnc(Cl)c(NS(=O)(=O)c2cccc(Cl)c2)c1
InChIKey: KHMOZFRBDKRVPL-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr in presence of 10 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 27.7 nM (pChEMBL 7.559999942779541)
Descriptors: MW 514.46, ALogP 4.54, HBA 7, HBD 3, PSA 127.07, QED 0.4
Compound (SMILES): CSc1nnc(-c2ccc(CNC(=O)Nc3ccc([N+](=O)[O-])cc3)nc2)o1
InChIKey: AIKYUAODXYNFRF-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human U87-MG cells assessed as inhibition of CXCL12-induced cell proliferation after 1 hr by MTT assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 386.39, ALogP 3.08, HBA 8, HBD 2, PSA 136.08, QED 0.37
Compound (SMILES): O=C(CCCCC1CCSS1)NCc1cn(CCCCCOc2ccc3cc(-c4ccc(Br)cc4)c(=O)oc3c2)nn1
InChIKey: SYADBORNUTUMAG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 671.68, ALogP 7.39, HBA 9, HBD 1, PSA 99.25, QED 0.08
Compound (SMILES): CC1C(=O)N(C)c2ccc(N[C@@H](C)c3ccc(F)cc3)cc2N1C1CC1
InChIKey: IINAUNKOQHVAPJ-LSLKUGRBSA-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 353.44, ALogP 4.33, HBA 3, HBD 1, PSA 35.58, QED 0.89
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=C2C1)CC[C@@H]1[C@@]2(C)CC[C@H](OC(=O)CCCC(=O)O)C(C)(C)[C@@H]2CC[C@]13C
InChIKey: YXMDFNLTERXVFG-GGVPOYFPSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of recombinant human CETP after 3 hrs using fluorescent cholesteryl containing HDL after 3 hrs by fluorescence assay
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 570.81, ALogP 8.18, HBA 4, HBD 2, PSA 100.9, QED 0.25
Compound (SMILES): Nc1nncn1-c1ccccc1
InChIKey: IDNHWGLZSOOKAT-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO2 in human SW48 cells assessed as decrease in conversion of tryptophan to N-formylkynurenine after 30 mins by fluorescence assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 160.18, ALogP 0.85, HBA 4, HBD 1, PSA 56.73, QED 0.67
Compound (SMILES): COc1ccc(NC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC2(c3ccccc3)CC2)cc1
InChIKey: HENRNMCHZQKIBC-SANMLTNESA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in human HL60 cells assessed as induction of calcium mobilization measured every 5 secs for 240 secs by Fluo-4-AM dye based fluorometric method
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 482.58, ALogP 4.76, HBA 3, HBD 4, PSA 95.25, QED 0.28
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](NC(=O)c2cccnc2)CC[C@H]3[C@H]1C5
InChIKey: FRBIHCJATSYNBN-NXASZBTQSA-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 = 3.29 nM (pChEMBL 8.479999542236328)
Descriptors: MW 391.47, ALogP 2.25, HBA 5, HBD 2, PSA 74.69, QED 0.82
Compound (SMILES): O=C(NO)c1cccc(OCc2ccccc2)c1
InChIKey: GPUMTJXBVMWECQ-UHFFFAOYSA-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 = 60420 nM (pChEMBL 4.21999979019165)
Descriptors: MW 243.26, ALogP 2.38, HBA 3, HBD 2, PSA 58.56, QED 0.64
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)C[C@@H](N)Cc2ccccc2)CCCCCCC[C@@H](C(=O)N(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O
InChIKey: HOMMWZVRTXVATL-QOOAZBNCSA-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 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 845.1, ALogP 2.5, HBA 8, HBD 6, PSA 212.14, QED 0.19
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCCC(=O)O)c(Cl)cc1Cl
InChIKey: AZHHAHHRNOQVSO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant full-length human carbonic anhydrase 2 expressed in Escherichia coli in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 355.2, ALogP 1.24, HBA 4, HBD 3, PSA 126.56, QED 0.66
Compound (SMILES): CN(C)C(=O)Oc1cccc2c1cc(C(=O)Nc1ccccc1)c[n+]2C.[I-]
InChIKey: SOCRVFMKRUYFEH-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 350.4, ALogP 2.98, HBA 3, HBD 1, PSA 62.52, QED 0.74
Compound (SMILES): C=CC(=O)Nc1ccc(-c2ccc(NC(=O)Nc3ccc(C)c(Cl)c3)cc2)cn1
InChIKey: UVHLKFVTSZBBCD-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 406.87, ALogP 5.48, HBA 3, HBD 3, PSA 83.12, QED 0.49
Compound (SMILES): Cc1cc(Cl)ccc1-c1c(C(=O)N2CCC2)nn2c1OCCC2
InChIKey: BLUWLSQGJDRYLP-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full length human PDE4D3
Measurement: IC50 > 29800 nM (pChEMBL 4.526000022888184)
Descriptors: MW 331.8, ALogP 3.14, HBA 4, HBD 0, PSA 47.36, QED 0.85
Compound (SMILES): O=C(c1cc(Br)c(O)cc1O)N1Cc2ccccc2C1
InChIKey: OTKZPCDLOLLPPV-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P41148
Assay: Displacement of FITC-GDA from recombinant canine Grp94 expressed in baculovirus infected Sf21 insect cells after 24 hrs by fluorescence polarization assay
Measurement: Kd = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 334.17, ALogP 3.02, HBA 3, HBD 2, PSA 60.77, QED 0.84
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCNC[C@H]2Cc2ccccc2)cc1
InChIKey: GRIQMCZUTORETQ-MRXNPFEDSA-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 = 1442 nM (pChEMBL 5.840000152587891)
Descriptors: MW 359.45, ALogP 0.99, HBA 4, HBD 2, PSA 92.5, QED 0.85
Compound (SMILES): c1ccc(Cn2c(-c3nc4ccccc4[nH]3)cc3ccccc32)cc1
InChIKey: XHRHFJHPIMXAMH-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluoromone TM from recombinant human ERalpha after 2 hrs by fluorescence polarization analysis
Measurement: IC50 = 259.16 nM (pChEMBL 6.590000152587891)
Descriptors: MW 323.4, ALogP 5.23, HBA 2, HBD 1, PSA 33.61, QED 0.48
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2c(F)cc(CN3CCN(C(C)C)CC3)cc2F)c1
InChIKey: QFCLMLFVMQVPLZ-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 602.71, ALogP 3.59, HBA 9, HBD 1, PSA 100.13, QED 0.39
Compound (SMILES): COc1ccc(C(=O)N(Cc2ccncc2)Cc2cccc(OCC(=O)c3ccc(Cl)cc3)c2)cc1
InChIKey: VMYZGVFPAPTJQX-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GLUT1 in human KMS11 cells over-expressing human GLUT1 assessed as as inhibition of receptor-mediated cell proliferation after 72 hrs by CellTiter-Glo assay
Measurement: IC50 = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 500.98, ALogP 5.85, HBA 5, HBD 0, PSA 68.73, QED 0.26
Compound (SMILES): CCC(CC)Nc1nc(Nc2cc(N3C[C@@H]4C[C@H]3CN4C)cnc2F)ncc1C
InChIKey: LNYVHFPZLPUCOL-IRXDYDNUSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of cytoplasmic recombinant human GST-tagged JAK1 (886 to 1154 residues) expressed in insect cells using FITC-C6-KKHTDDGYMPMSPGVA-NH as substrate after 10 mins by caliper assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 399.52, ALogP 3.56, HBA 7, HBD 2, PSA 69.21, QED 0.69
Compound (SMILES): O=C(O)C(F)(F)F.O=C1CC[C@@]2(C=CNC3=C2C2=NCCc4c[nH]c(c42)C3=O)C=C1Br
InChIKey: PYPXMVIZEKXZPO-GMUIIQOCSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate measured over 5 mins by Ellman's method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 384.23, ALogP 2.56, HBA 4, HBD 2, PSA 74.32, QED 0.72
Compound (SMILES): CN1CCC(Nc2ccc(-c3n[nH]c4c3CN(S(=O)(=O)c3c(Cl)cccc3Cl)CC4)cc2)CC1
InChIKey: QKAOHFAINNLQDC-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human GST-tagged c-MET preincubated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by Hot-SpotSM kinase assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 520.49, ALogP 4.64, HBA 5, HBD 2, PSA 81.33, QED 0.51