lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc(Nc2nc(-c3cnn(CCCCCCOc4ccccc4)c3)c3cc[nH]c3n2)cc1)NO
InChIKey: HTSKKSHDBBPAFS-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 as substrate
Measurement: IC50 = 1997 nM (pChEMBL 5.699999809265137)
Descriptors: MW 638.77, ALogP 6.99, HBA 9, HBD 5, PSA 159.08, QED 0.04
Compound (SMILES): O=C(N[C@@H](c1ccc(OC(F)(F)F)c(F)c1)c1ncccc1F)c1ccc(=O)[nH]c1
InChIKey: KZJHWEJVIDNHJM-INIZCTEOSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4D5
Assay: Antagonist activity at mouse TRPM8 expressed in CHO cells assessed as inhibition of icilin-induced intracellular calcium levels preincubated for 2.5 mins followed by icilin addition by CCD-camera-based FLASH luminometric analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 425.31, ALogP 3.47, HBA 4, HBD 2, PSA 84.08, QED 0.61
Compound (SMILES): O=S(=O)(c1cccc2ncccc12)N1CCC[C@@H]1CCN1CCN(c2cccc3sccc23)CC1
InChIKey: XJVWJSRTBAVLPD-OAQYLSRUSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7R expressed in HEK293 cell membranes after 1 hr at 37 degC by microbeta counting method
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 506.7, ALogP 4.81, HBA 6, HBD 0, PSA 56.75, QED 0.38
Compound (SMILES): O=C(NCCCN1CCN(c2ccc(Cl)cc2)CC1)c1cc2ccccc2s1
InChIKey: YULOYCPWASTKEV-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in HEK293 cells assessed as reduction in [3H]-NE uptake by micro beta scintillation counting analysis
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 413.97, ALogP 4.5, HBA 4, HBD 1, PSA 35.58, QED 0.6
Compound (SMILES): CO[C@H]1C[C@H](Oc2cc(F)c(F)c(-c3cc(F)c(SCCCC(=O)O)c(F)c3)c2)C1
InChIKey: PGAMSTDYIHZQDY-JOCQHMNTSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as increase in intracellular calcium level by Fluo-4-AM dye based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 444.45, ALogP 5.42, HBA 4, HBD 1, PSA 55.76, QED 0.32
Compound (SMILES): CC(C)CCOc1ccc(-c2nc(-c3cccnc3)cn2O)cc1C#N
InChIKey: SRXAXEMXJLOVTC-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 15 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 6730 nM (pChEMBL 5.170000076293945)
Descriptors: MW 348.41, ALogP 4.15, HBA 6, HBD 1, PSA 83.96, QED 0.68
Compound (SMILES): Nc1onc2nc(-c3ccccc3)cc(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)c12
InChIKey: QHZJXKAMIYFJAG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR using biotin labeled substrate after 1 hr by HTFR assay
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 439.45, ALogP 5.92, HBA 5, HBD 3, PSA 106.07, QED 0.32
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nnc(C(=O)O)c2-c2ccc(Br)cc2)cc1
InChIKey: AKSCKRVJNXCNOW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of cytosolic human carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 406.3 nM (pChEMBL 6.389999866485596)
Descriptors: MW 423.25, ALogP 2.04, HBA 6, HBD 2, PSA 128.17, QED 0.66
Compound (SMILES): O=S(=O)(c1cccc2ncccc12)N1CC[C@@H]1CCN1CCN(c2cccc3sccc23)CC1
InChIKey: XQSQCPKTXXORGA-FQEVSTJZSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7R expressed in HEK293 cell membranes after 1 hr at 37 degC by microbeta counting method
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 492.67, ALogP 4.42, HBA 6, HBD 0, PSA 56.75, QED 0.4
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCC(=O)N4CCCC4C(=O)OC)cc3)ncc2Cl)c1
InChIKey: AOHVYEQRIMLENE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length recombinant human N-terminal His-tagged BTK expressed in baculovirus infected Sf9 cells using poly (4:1 Glu, Tyr) peptide as substrate after 60 mins by ADP-Glo assay
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 551, ALogP 4.28, HBA 9, HBD 3, PSA 134.78, QED 0.25
Compound (SMILES): C=CC(=O)Nc1cccc(-c2ccc(C(N)=O)c3[nH]c(C)c(C)c23)c1
InChIKey: WLOCKZOWFWGHHL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Btk Enzyme Assay: To V-bottom 384-well plates were added test compounds, human recombinant Btk (1 nM, Invitrogen Corporation), fluoresceinated peptide (1.5 μM), ATP (20 μM), and assay buffer (20 mM HEPES pH 7.4, 10 mM MgCl2, 0.015% Brij 35 surfactant and 4 mM DTT in 1.6% DMSO), with a final volume of 30 μL. After incubating at room temperature for 60 min., the reaction was terminated by adding 45 μL of 35 mM EDTA to each sample. The reaction mixture was analyzed on the Caliper LABCHIP® 3000 (Caliper, Hopkinton, Mass.) by electrophoretic separation of the fluorescent substrate and phosphorylated product. Inhibition data were calculated by comparison to control reactions with no enzyme (for 100% inhibition) and controls with no inhibitor (for 0% inhibition). Dose response curves were generated to determine the concentration required for inhibiting 50% of Btk activity (IC50). Compounds were dissolved at 10 mM in DMSO and evaluated at eleven concentrations.
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 333.39, ALogP 3.68, HBA 2, HBD 3, PSA 87.98, QED 0.64
Compound (SMILES): NCCCCCCC(=S)N/N=C1\CC2(CCCCC2)Oc2c1ccc1ccccc21
InChIKey: PARGQTASVFTBFK-HPNDGRJYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant full-length GST-tagged human B-RAF V600E mutant (417 to 766 residues) expressed in Baculovirus infected Sf9 cells using N-terminal His-tagged human MEK1 as substrate by Nu-page gel-based phosphor screen analysis
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 423.63, ALogP 5.86, HBA 4, HBD 2, PSA 59.64, QED 0.33
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nnc(CO)c2-c2ccc(Br)cc2)cc1
InChIKey: OVUOSGZYUOOKKS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of cytosolic human carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 409.27, ALogP 1.84, HBA 6, HBD 2, PSA 111.1, QED 0.68
Compound (SMILES): O=C(COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)OCc1cc(-c2cccc([N+](=O)[O-])c2)n(-c2ccccc2)n1
InChIKey: LXKKOFJQZODRTG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) using arachidonic acid as substrate pretreated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 5940 nM (pChEMBL 5.230000019073486)
Descriptors: MW 589.56, ALogP 6.05, HBA 10, HBD 1, PSA 146.93, QED 0.12
Compound (SMILES): CCOCCCNc1nc(N2CCC(NC(=O)c3ccc(C(=O)O)cn3)C2)nc2c1COC2
InChIKey: ULRGDYKGDBDNIB-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition measured after 25 mins
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 456.5, ALogP 1.45, HBA 9, HBD 3, PSA 138.8, QED 0.45
Compound (SMILES): CCOC(=O)/C=C/C=C/C(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1
InChIKey: XTUKYCUOLCOMAX-JIZRHFDASA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain using Cbz-Phe-Arg-AMC as substrate measured for 30 mins by fluorescence method
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 547.65, ALogP 3, HBA 6, HBD 2, PSA 114.04, QED 0.23
Compound (SMILES): Cc1ccc(CC(=O)N[C@@H](Cc2ccc(OCc3ccc(-c4ccccc4)cc3)cc2)C(=O)NS(=O)(=O)c2ccc(NCCCc3ccccc3)c([N+](=O)[O-])c2)cc1
InChIKey: UAGNHVFBJJUWLW-QLKFWGTOSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bid-BH3 peptide binding to Bcl-2 (unknown origin) after 3 hrs by fluorescence polarization method
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 796.95, ALogP 7.97, HBA 8, HBD 3, PSA 156.74, QED 0.04
Compound (SMILES): OCc1ccc(-n2cccc2)cc1
InChIKey: LQQQPLUFBVYLRE-UHFFFAOYSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin) assessed as dissociation constant by isothermal titration calorimetry assay
Measurement: Kd = 5000000 nM (pChEMBL 2.299999952316284)
Descriptors: MW 173.21, ALogP 1.97, HBA 2, HBD 1, PSA 25.16, QED 0.74
Compound (SMILES): O=C(c1ccc2ccccc2c1)C(F)(F)C(NCc1ccccc1)c1ccccc1
InChIKey: PRQNPTSOILNGAW-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Agonist activity at human GABA-B1/B2 receptor expressed in HEK293/Cre-luc cells assessed as inhibition of forskolin-stimulated cAMP accumulation after 3 hrs by luciferase reporter gene assay
Measurement: EC50 = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 401.46, ALogP 6.19, HBA 2, HBD 1, PSA 29.1, QED 0.37
Compound (SMILES): Cc1cncc(-c2ccc(N[C@@H]3CCNC[C@H]3OCC3CCC(F)(F)CC3)c3[nH]c(=O)c(C)cc23)c1
InChIKey: FJGVGBAFUMYHRZ-ILBGXUMGSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-tagged Thr-BRD4 (BD1) (1 to 477 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) after 30 mins in presence of biotinylated triacetylated histone H4 peptide by alexa fluor 647 dyse based TR-FRET assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 496.6, ALogP 5.19, HBA 5, HBD 3, PSA 79.04, QED 0.44
Compound (SMILES): NNC(=O)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1-c1ccc(F)cc1
InChIKey: GUEYQPYRZAOWQL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of cytosolic human carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 71.3 nM (pChEMBL 7.150000095367432)
Descriptors: MW 376.37, ALogP 0.32, HBA 7, HBD 3, PSA 145.99, QED 0.34
Compound (SMILES): COc1ccc(-c2ccc3c(N4CCOCC4)nc(CN)nc3n2)cc1CO
InChIKey: MHLSWTYJKBTJCS-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 measured after 1 hr by Kinase-Glo luminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.44, ALogP 1.49, HBA 8, HBD 2, PSA 106.62, QED 0.68
Compound (SMILES): C=CC(=O)N1CCCC(n2nc(-c3cnn(C)c3)c3c(N)ncnc32)C1
InChIKey: PDSOAOWMGLWOHB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human GST-tagged JAK1 catalytic domain (866 to 1154 residues) expressed in baculovirus expression system using TK-substrate-biotin preincubated for 5 mins followed by substrate addition measured after 30 mins by HTRF assay
Measurement: IC50 = 618.1 nM (pChEMBL 6.210000038146973)
Descriptors: MW 352.4, ALogP 1.16, HBA 8, HBD 1, PSA 107.75, QED 0.71
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H](Cc1ccc(C#CC(=O)N[C@H]2C[C@@H](C(=O)N[C@@H]3CCCc4ccccc43)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C2)cc1)C(=O)N1C[Si](C)(C)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21
InChIKey: SOUZAGJRYQSXAP-UZNJVIDBSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of N-terminal His-tagged XIAP BIR2-3 domain (125 to 356 residues) C202A/C213G mutant (unknown origin) using fluorescein labeled SMAC peptide as substrate after 60 mins by HTRF assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 1028.38
Compound (SMILES): Clc1cccc(C[n+]2cccc(Cn3c4ccccc4c4ccccc43)c2)c1.[Br-]
InChIKey: XKTOEHOXGBACHQ-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured for 5 mins by Ellman's method
Measurement: IC50 = 32800 nM (pChEMBL 4.480000019073486)
Descriptors: MW 383.9, ALogP 5.83, HBA 1, HBD 0, PSA 8.81, QED 0.35
Compound (SMILES): CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccc(C(=O)NO)cc1
InChIKey: ZSVQHSBEMKVAAM-QPLCGJKRSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at recombinant human ERalpha expressed in HEK293 cells assessed as inhibition of estradiol-induced YFP-fused SRC1 coactivator recruitment measured after 1 hr in presence of Coelenterazine H by BRET assay
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 446.55, ALogP 4.82, HBA 5, HBD 3, PSA 82.03, QED 0.25
Compound (SMILES): CN(C)C[C@@H](Nc1nnnc2c(C(N)=O)cccc12)c1ccc(Cl)c(Cl)c1
InChIKey: FNHMTJIEQJSFHU-OAHLLOKOSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: AKT/PKB Kinase Assay: In order to measure AKT inhibition in the Caliper Life Sciences LC3000, a TTP Mosquito liquid handling instrument was used to place 125 nl of the appropriate concentration of inhibitor in 100% DMSO (for a dose response curve calculation) into each well of a 384-well plate. To this reaction, the following components were added to a final volume of 12.5 μl:    0.1 ng/μl His-AKT (Full Length) (Invitrogen, Part # P2999, Lot #641228C);    160 μM ATP (Fluka, 02055);    1 mM DTT (Sigma, D0632);    1 mM MgCl2 (Sigma, M1028);    1 μM substrate peptide (sequence FITC-AHA-GRPRTSSFAEG-NH2), synthesized by    Tufts Peptide Synthesis service;    100 mM HEPES pH 7.5 (Calbiochem, 391338); and    0.015% Brij-35 (Sigma, B4184).The reaction was incubated for 90 min at 25° C., and then stopped by the addition of 70 μl of Stop buffer (100 mM HEPES pH 7.5, 0.015% Brij-35, 10 mM EDTA (Sigma, E7889)). The plate was read on a Caliper LC 3000 in an Off-Chip mobility shift assay format, using the following parameters for a 12-sipper chip: screening pressure −2.3 psi, upstream voltage −500, and downstream voltage −3000. These conditions cause unphosphorylated substrate and phosphorylated product peptide to resolve as separate peaks allowing direct measurement of percentage of conversion of substrate to product. The percent conversion was plotted against concentration of inhibitor to produce a sigmoidal dose response curve, from which an IC50 was calculated.
Measurement: IC50 < 25 nM (pChEMBL 7.6020002365112305)
Descriptors: MW 405.29, ALogP 3.15, HBA 6, HBD 2, PSA 97.03, QED 0.65
Compound (SMILES): CCCC(C)O/N=C(\C)c1cc(O)c2c(c1)OC(C)(C)[C@H]1CC=C(C)C[C@H]21
InChIKey: JVMFOJRWOSFHAK-RHJPCBELSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from rat brain Cb1 receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 371.52, ALogP 5.93, HBA 4, HBD 1, PSA 51.05, QED 0.4
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@]1(C)CCC/C=C\CCC[C@](C)(NC(C)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(N)=O
InChIKey: BRJQISSUYQUOIY-GJZDNIEOSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to recombinant human ERalpha LBD (301 to 553 residues) expressed in Escherichia coli BL21(DE3) by surface plasmon resonance method
Measurement: Kd = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 1871.26
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(N)=O)C(C)C
InChIKey: QFGRBFXJHAZDPE-FYEYUANWSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin expressed in S2 insect cells using pyroGlu-Arg-Thr-Lys-Arg-AMC peptide as substrate after 1 hr by spectrofluorometry
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 1166.48
Compound (SMILES): Cn1cc(-c2nn(CC3CCCN(C#N)C3)c3ncnc(N)c23)cn1
InChIKey: JIANLKMHKGKAQN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human GST-tagged JAK2 catalytic domain expressed in baculovirus expression system using TK-substrate-biotin preincubated for 5 mins followed by substrate addition measured after 30 mins by HTRF assay
Measurement: IC50 = 867.3 nM (pChEMBL 6.059999942779541)
Descriptors: MW 337.39, ALogP 1, HBA 9, HBD 1, PSA 114.47, QED 0.71
Compound (SMILES): Cc1nc2cc(C(=O)N3CCC4(CC3)CC(=O)N(c3ccc(C(F)(F)F)cc3)C4)ccc2[nH]1
InChIKey: OIICPRKYJNYLFO-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of C-terminal His-tagged full length human ACC2 expressed in Baculovirus infected Sf9 insect cells using acetyl CoA as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 3021 nM (pChEMBL 5.519999980926514)
Descriptors: MW 456.47, ALogP 4.55, HBA 3, HBD 1, PSA 69.3, QED 0.62
Compound (SMILES): COC(=O)c1cc(C)sc1NC(=O)C1CCN(C(C)=O)CC1
InChIKey: AZHQTZUEVFODRJ-UHFFFAOYSA-N
Target: DNA repair protein REV1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBZ9
Assay: Displacement of FAM-labelled polkappa-RIR peptide from recombinant human C-terminal Rev1 (1158 to 1251 residues) expressed in Escherichia coli BL21(DE3) after 1 hr by fluorescence polarization assay
Measurement: Kd = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 324.4, ALogP 2.04, HBA 5, HBD 1, PSA 75.71, QED 0.86
Compound (SMILES): Cn1ccc2c(Cc3ccc(-c4nccs4)cc3)cc(C(=O)N[C@@H]3CCCC[C@H]3O)nc21
InChIKey: CUCXAMADHBWULU-IFMALSPDSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Agonist activity at rat M1 receptor expressed in CHO cells assessed as increase in calcium mobilization measured after 2.5 mins by Fluo-4-AM dye based assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 446.58, ALogP 4.32, HBA 6, HBD 2, PSA 80.04, QED 0.48
Compound (SMILES): O=S(=O)(c1cncc2ccccc12)N1CCCC[C@@H]1CCN1CCN(c2cccc3sccc23)CC1
InChIKey: LWDHUYPVZPEUAM-HSZRJFAPSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7R expressed in HEK293 cell membranes after 1 hr at 37 degC by microbeta counting method
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 520.72, ALogP 5.21, HBA 6, HBD 0, PSA 56.75, QED 0.35
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)CS/C=C/CCC[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: OQBINDZPXYXSQD-UHRBESJYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to recombinant human ERalpha LBD (301 to 553 residues) expressed in Escherichia coli BL21(DE3) using FAM-labelled compound after 1 hr by fluorescence polarization method
Measurement: Kd = 100.6 nM (pChEMBL 7)
Descriptors: MW 1579.98
Compound (SMILES): N[C@@H](CSCCB(O)O)C(=O)O
InChIKey: OTJHLDXXJHAZTN-BYPYZUCNSA-N
Target: Arginase-1 (SINGLE PROTEIN), Bos taurus
UniProt: Q2KJ64
Assay: Inhibition of bovine liver arginase 1 using L-arginine as substrate incubated for 60 mins by OPA-p colorimetric assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 193.03
Compound (SMILES): O=C(NCCCN1CCN(c2ccc(Cl)c(Cl)c2)CC1)c1ccc2ccccc2n1
InChIKey: WYJMUIVDGILSRO-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in HEK293 cells assessed as reduction in [3H]-NE uptake by micro beta scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.38, ALogP 4.48, HBA 4, HBD 1, PSA 48.47, QED 0.57
Compound (SMILES): CCCCCC[C@@H](O)C/C=C/CCCCCCCC(=O)NCc1ccc(O)c(OC)c1
InChIKey: FEARCXYRCLNTRM-UQNNOOFXSA-N
Target: Transient receptor potential cation channel subfamily V member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WUD2
Assay: Antagonist activity at recombinant rat TRPV2 expressed in HEK293 cells assessed as inhibition of CBD-induced Ca2+ levels preincubated for 5 mins followed by agonist addition by Fuo-4-AM based spectrofluorimetry
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 433.63, ALogP 6.03, HBA 4, HBD 3, PSA 78.79, QED 0.2
Compound (SMILES): O=c1c2cc(-c3ccnc4ccccc34)ccc2ncn1-c1ccc(N2CCOCC2)cc1
InChIKey: MTDJGYWCNQTZLJ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Binding affinity to partial length human PDGFRA (V575 to D1002 residues) expressed in mammalian expression system by KdELECT assay
Measurement: Kd = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 434.5, ALogP 4.44, HBA 6, HBD 0, PSA 60.25, QED 0.42
Compound (SMILES): Cc1nc(C#Cc2cncc(OCC(=O)NCCCCCN(C)CCCCCCCCN=[N+]=[N-])c2)cs1
InChIKey: VUKQZDURBZZIME-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from recombinant mGluR5a (unknown origin) expressed in HEK293T cell membranes co-expressing human dopamine D2 receptor after 1 hr by liquid scintillation counting
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 525.72, ALogP 5.49, HBA 7, HBD 1, PSA 116.11, QED 0.09
Compound (SMILES): Cc1noc(C)c1-c1cc(N)c2ncn(Cc3ccccc3)c2c1
InChIKey: JNHVPJQTAXBUHN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal His-tagged BRD4 (BD1) (unknown origin) using biotinylated tetra-acetylated histone H4 peptide after 1 hr by alpha-screen assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 318.38, ALogP 3.94, HBA 5, HBD 1, PSA 69.87, QED 0.58
Compound (SMILES): COc1ccc2nc3cc(Cl)ccc3c(Nc3cccc(-c4cn(CCCCCC(=O)NO)nn4)c3)c2c1
InChIKey: OAFCECCDOLQMML-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Ac-peptide as substrate pretreated for 15 mins followed by substrate addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 224.3 nM (pChEMBL 6.650000095367432)
Descriptors: MW 531.02, ALogP 6.12, HBA 8, HBD 3, PSA 114.19, QED 0.09
Compound (SMILES): CCCCCc1cc(O)c2c(c1)O[C@]1(C)CCCC(C)(C)[C@H]1C2
InChIKey: KPTGTVLDBMVBEX-TZIWHRDSSA-N
Target: Transient receptor potential cation channel subfamily V member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WUD2
Assay: Agonist activity at rat TRPV2 expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 316.49, ALogP 5.64, HBA 2, HBD 1, PSA 29.46, QED 0.73
Compound (SMILES): NCCCCNCCCN(Cc1ccccc1)Cc1ccccc1
InChIKey: NUGZBDIOHFXCLC-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Inhibition of Trypanosoma brucei trypanothione reductase using TS2 as substrate in presence of NADPH by spectrophotometric method
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 325.5, ALogP 3.41, HBA 3, HBD 2, PSA 41.29, QED 0.59
Compound (SMILES): COCCn1cc(-c2nn(CC3CCCN(C(=O)CC#N)C3)c3ncnc(N)c23)cn1
InChIKey: RNDWNJQXNLMNFL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human GST-tagged JAK1 catalytic domain (866 to 1154 residues) expressed in baculovirus expression system using TK-substrate-biotin preincubated for 5 mins followed by substrate addition measured after 30 mins by HTRF assay
Measurement: IC50 = 496.8 nM (pChEMBL 6.300000190734863)
Descriptors: MW 423.48, ALogP 1.07, HBA 10, HBD 1, PSA 140.77, QED 0.59
Compound (SMILES): C=Cc1oc2ccccc2c(=O)c1CN(/C=C/C(=O)OC)Cc1ccccc1
InChIKey: ASFSQPGZJGJDBV-BUHFOSPRSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Competitive inhibition of equine serum BChE using butylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition by Lineweaver-Burk double-reciprocal plot analysis
Measurement: Ki = 1790 nM (pChEMBL 5.75)
Descriptors: MW 375.42, ALogP 4.12, HBA 5, HBD 0, PSA 59.75, QED 0.46
Compound (SMILES): NNC(=O)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1-c1ccccn1
InChIKey: CEMZFTUSEIHJPT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of cytosolic human carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 92.6 nM (pChEMBL 7.03000020980835)
Descriptors: MW 359.37, ALogP -0.42, HBA 8, HBD 3, PSA 158.88, QED 0.32
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: SLQZNOAPGQEVQL-AIFXSXIMSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of FAM-LTERHKILHRLLQEGSPSD from ERalpha (unknown origin) (302 to 552 residues) expressed in Escherichia coli rosetta (DE3) after 1 hr by fluorescence polarization assay
Measurement: Ki = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 1288.67
Compound (SMILES): Cc1cccc(C[n+]2cccc(Cn3c4ccccc4c4ccccc43)c2)c1.[Cl-]
InChIKey: DSEOYXODROBTOB-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured for 5 mins by Ellman's method
Measurement: IC50 = 66010 nM (pChEMBL 4.179999828338623)
Descriptors: MW 363.48, ALogP 5.49, HBA 1, HBD 0, PSA 8.81, QED 0.37
Compound (SMILES): O=S(=O)(CC1CCCCC1)N1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: WDGQYGLLMKCMFK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation spectrometry
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 585.56, ALogP 5.82, HBA 7, HBD 0, PSA 84.22, QED 0.28
Compound (SMILES): NC(=O)c1cccc2c(N[C@H](CN3CCC3)c3ccc(Cl)c(C(F)(F)F)c3)nnnc12
InChIKey: RNQGOVIVNIRUOZ-MRXNPFEDSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: AKT/PKB Kinase Assay: In order to measure AKT inhibition in the Caliper Life Sciences LC3000, a TTP Mosquito liquid handling instrument was used to place 125 nl of the appropriate concentration of inhibitor in 100% DMSO (for a dose response curve calculation) into each well of a 384-well plate. To this reaction, the following components were added to a final volume of 12.5 μl:    0.1 ng/μl His-AKT (Full Length) (Invitrogen, Part # P2999, Lot #641228C);    160 μM ATP (Fluka, 02055);    1 mM DTT (Sigma, D0632);    1 mM MgCl2 (Sigma, M1028);    1 μM substrate peptide (sequence FITC-AHA-GRPRTSSFAEG-NH2), synthesized by    Tufts Peptide Synthesis service;    100 mM HEPES pH 7.5 (Calbiochem, 391338); and    0.015% Brij-35 (Sigma, B4184).The reaction was incubated for 90 min at 25° C., and then stopped by the addition of 70 μl of Stop buffer (100 mM HEPES pH 7.5, 0.015% Brij-35, 10 mM EDTA (Sigma, E7889)). The plate was read on a Caliper LC 3000 in an Off-Chip mobility shift assay format, using the following parameters for a 12-sipper chip: screening pressure −2.3 psi, upstream voltage −500, and downstream voltage −3000. These conditions cause unphosphorylated substrate and phosphorylated product peptide to resolve as separate peaks allowing direct measurement of percentage of conversion of substrate to product. The percent conversion was plotted against concentration of inhibitor to produce a sigmoidal dose response curve, from which an IC50 was calculated.
Measurement: IC50 < 25 nM (pChEMBL 7.6020002365112305)
Descriptors: MW 450.85, ALogP 3.65, HBA 6, HBD 2, PSA 97.03, QED 0.59
Compound (SMILES): C[C@H](Cc1ccc(OCc2cccc(Cl)c2)cc1)N(C)CC(=O)O
InChIKey: FDOLYZTUGCBCRQ-CQSZACIVSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus infected BTI-TN-5B1-4 insect cells using tyramine as substrate preincubated for 1 hr followed by substrate addition and measured after 30 mins by resazurin dye-based fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 347.84, ALogP 3.87, HBA 3, HBD 1, PSA 49.77, QED 0.79
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: BJZCPAUHLAXXMT-MBXDPUPWSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to recombinant human ERalpha LBD (301 to 553 residues) expressed in Escherichia coli BL21(DE3) using FAM-labelled compound after 1 hr by fluorescence polarization method
Measurement: Kd = 89.3 nM (pChEMBL 7.050000190734863)
Descriptors: MW 1537.88
Compound (SMILES): CCOC(=O)/C=C/C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: WISLRZADXFYSET-BUZBWCNWSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain using Cbz-Phe-Arg-AMC as substrate measured for 30 mins by fluorescence method
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 494.59, ALogP 3.74, HBA 6, HBD 2, PSA 110.8, QED 0.32
Compound (SMILES): COc1ccc(Nc2nc(C#N)nc(NC3CCNCC3)n2)cc1
InChIKey: OCHLSZQVIBICKF-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K using Z-Phe-Arg-AMC as substrate after 30 mins by spectrofluorimetric method
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 325.38, ALogP 1.66, HBA 8, HBD 3, PSA 107.78, QED 0.76
Compound (SMILES): CCOC(=O)/C=C/C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)N1CCOCC1
InChIKey: DXLLSNZJTDGBRA-VUOWKATKSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using Cbz-Phe-Arg-AMC as substrate
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 439.55, ALogP 1.66, HBA 6, HBD 2, PSA 114.04, QED 0.37
Compound (SMILES): CCc1ccc(NC(=O)CN2CCN(c3ccc(F)cc3)CC2)cc1
InChIKey: QZNWCXBCJLUOHI-UHFFFAOYSA-N
Target: DNA repair protein REV1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBZ9
Assay: Displacement of FAM-labelled polkappa-RIR peptide from recombinant human C-terminal Rev1 (1158 to 1251 residues) expressed in Escherichia coli BL21(DE3) after 1 hr by fluorescence polarization assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 341.43, ALogP 3.15, HBA 3, HBD 1, PSA 35.58, QED 0.91
Compound (SMILES): CCCc1cc(C(=O)OCC)c(NC(=O)C2CCN(C(C)=O)CC2)s1
InChIKey: NSVWMAFHGWNTIJ-UHFFFAOYSA-N
Target: DNA repair protein REV1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBZ9
Assay: Displacement of FAM-labelled polkappa-RIR peptide from recombinant human C-terminal Rev1 (1158 to 1251 residues) expressed in Escherichia coli BL21(DE3) after 1 hr by fluorescence polarization assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 366.48, ALogP 3.07, HBA 5, HBD 1, PSA 75.71, QED 0.79
Compound (SMILES): O=C(O)c1ccc(C(=O)NC2CCN(c3nc4c(c(Nc5ccc6c(c5)OCCO6)n3)COC4)C2)nc1
InChIKey: QTVODDZWZFDZHV-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-kit (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition measured after 25 mins
Measurement: IC50 = 49200 nM (pChEMBL 4.309999942779541)
Descriptors: MW 504.5, ALogP 2.12, HBA 10, HBD 3, PSA 148.03, QED 0.45
Compound (SMILES): O=S(=O)(c1cccc2ncccc12)N1CCC[C@H]1CCN1CCN(c2cccc3[nH]ccc23)CC1
InChIKey: XTHNKXHWYMMNTD-NRFANRHFSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6R expressed in HEK293 cell membranes after 1 hr at 37 degC by microbeta counting method
Measurement: Ki = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 489.65, ALogP 4.08, HBA 5, HBD 1, PSA 72.54, QED 0.44
Compound (SMILES): Cn1cc(-c2ccc(Cc3cc(C(=O)NC4CCOCC4)nc4c3ccn4C)cn2)cn1
InChIKey: OYSPYZFYHUIBOS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Positive allosteric modulation of human M3 receptor expressed in CHO cells assessed as increase in acetylcholine-induced calcium mobilization pretreated for 2.5 mins followed by acetylcholine addition and measured after 1 min by Fluo-4-AM dye based assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 430.51, ALogP 2.87, HBA 7, HBD 1, PSA 86.86, QED 0.53
Compound (SMILES): Cc1nnc(C(C)C)n1[C@@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCCC1)c1cccs1
InChIKey: FKHCEPANSGYZPM-BJESRGMDSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 469.7, ALogP 5.38, HBA 6, HBD 1, PSA 63.05, QED 0.56
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nnc(C(=O)O)c2-c2cccs2)cc1
InChIKey: JCIZOEQFZRVFQP-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of membrane bound human carbonic anhydrase 4 by stopped flow CO2 hydration assay
Measurement: Ki = 59.8 nM (pChEMBL 7.21999979019165)
Descriptors: MW 350.38, ALogP 1.34, HBA 7, HBD 2, PSA 128.17, QED 0.73
Compound (SMILES): CC(=O)NCc1cccc(OC[C@@H](O)CNCCc2ccc(NS(=O)(=O)c3ccccc3)cc2)c1
InChIKey: AWIONHVPTYTSHZ-DEOSSOPVSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Antagonist activity at human beta1 adrenergic receptor expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of isoproterenol-induced intercellular calcium mobilization pre-incubated for 10 mins before isoproterenol addition by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 889 nM (pChEMBL 6.050000190734863)
Descriptors: MW 497.62, ALogP 2.7, HBA 6, HBD 4, PSA 116.76, QED 0.27
Compound (SMILES): O=C1C(c2c[nH]c3ccccc23)=C(c2c[nH]c3ncccc23)C(=O)N1O
InChIKey: AKXUZWMUYIYFBC-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Inhibition of recombinant full length human RIPK3 expressed in baculovirus infected Sf9 insect cells using MBP as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.33, ALogP 2.71, HBA 4, HBD 3, PSA 102.08, QED 0.38
Compound (SMILES): O=S(=O)(c1cccc2ncccc12)N1CCC[C@@H]1CCN1CCN(c2cccc3c2OCCO3)CC1
InChIKey: GXHLJIAHGPNYES-OAQYLSRUSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6R expressed in HEK293 cell membranes after 1 hr at 37 degC by microbeta counting method
Measurement: Ki = 996 nM (pChEMBL 6)
Descriptors: MW 508.64, ALogP 3.37, HBA 7, HBD 0, PSA 75.21, QED 0.51
Compound (SMILES): COc1ccc(Cn2nnc(O)c2C(=O)Nc2cccc(C(F)(F)F)c2)cc1OC
InChIKey: LRYULQNWTCDVFL-UHFFFAOYSA-N
Target: Cytochrome c oxidase subunit 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00403
Assay: Inhibition of human COX2 assessed as reduction in PGF2alpha production by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 422.36, ALogP 3.32, HBA 7, HBD 2, PSA 98.5, QED 0.63
Compound (SMILES): O=C(Nc1ccc(N2CCC(C(=O)N3CCOCC3)CC2)cc1)c1cnc(Oc2ccccc2)nc1
InChIKey: NLSSUSRERAMBTA-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of recombinant human HPGDS using [14C]-PGH2 as substrate preincubated for 1 min in presence of MgCl2 followed by substrate addition and measured after 45 mins by radioactive imaging analysis
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 487.56, ALogP 3.6, HBA 7, HBD 1, PSA 96.89, QED 0.57
Compound (SMILES): COCCn1cc(-c2nn(C3CCCN(C(=O)CC#N)C3)c3ncnc(N)c23)cn1
InChIKey: MHEOEIBMITWKMP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human GST-tagged JAK2 catalytic domain expressed in baculovirus expression system using TK-substrate-biotin preincubated for 5 mins followed by substrate addition measured after 30 mins by HTRF assay
Measurement: IC50 = 696.8 nM (pChEMBL 6.159999847412109)
Descriptors: MW 409.45, ALogP 1, HBA 10, HBD 1, PSA 140.77, QED 0.64
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cc(-c4ccccc4)nc4noc(N)c34)cc2)c1
InChIKey: FIJNRZZNZAHZPL-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human PDGFRbeta using biotin labeled substrate after 1 hr by HTFR assay
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 435.49, ALogP 6.09, HBA 5, HBD 3, PSA 106.07, QED 0.32
Compound (SMILES): CC1=CC[C@H]2[C@H](C1)c1c(O)cc(/C(C)=N/OCCCn3ccnc3)cc1OC2(C)C
InChIKey: QKBXWWXISNKLHG-VFLCRGENSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from recombinant human Cb2 receptor expressed in HEK293 cells
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 409.53, ALogP 5.03, HBA 6, HBD 1, PSA 68.87, QED 0.31
Compound (SMILES): CCOC(=O)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1-c1cccs1
InChIKey: JWSAKAYOFUWFOJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of membrane bound human carbonic anhydrase 4 by stopped flow CO2 hydration assay
Measurement: Ki = 2506.7 nM (pChEMBL 5.599999904632568)
Descriptors: MW 378.44, ALogP 1.82, HBA 8, HBD 1, PSA 117.17, QED 0.68
Compound (SMILES): COc1ccc(C(=O)[C@@]2(C)C[C@@]34CC[C@]2(OC)[C@@H]2Oc5c(OC)ccc6c5[C@@]23CCN(CC2CC2)[C@@H]4C6)cc1
InChIKey: KBXAUUMMWQQIIR-JAPCRPDMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Agonist activity at rat DOR expressed in CHO cell membranes after 1 hr by [35S]GTPgammaS binding based liquid scintillation counting analysis
Measurement: EC50 = 593.8 nM (pChEMBL 6.230000019073486)
Descriptors: MW 529.68, ALogP 5.2, HBA 6, HBD 0, PSA 57.23, QED 0.46
Compound (SMILES): C=C(CN1CCOCC1)C(=O)Nc1ccc(NC(=O)Nc2ccc(-c3cc(C)nc4noc(N)c34)cc2)cc1C
InChIKey: KUCXTSWMHVRSTA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR using biotin labeled substrate after 1 hr by HTFR assay
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 541.61, ALogP 4.56, HBA 8, HBD 4, PSA 147.64, QED 0.25
Compound (SMILES): CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(CC)OC(=O)CCCCCCCCCCC(=O)NO
InChIKey: SLAZSKUYTGFSHH-UMSFTDKQSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 expressed in baculovirus infected High5 insect cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 11780 nM (pChEMBL 4.929999828338623)
Descriptors: MW 619.72, ALogP 5.3, HBA 10, HBD 3, PSA 157.05, QED 0.07
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@]4(C)OC(=O)c4ccc(C(F)(F)F)cc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: MDDVIPIKZRUPNM-PFQPMKHESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human DOR expressed in CHO cell membranes after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 160.3 nM (pChEMBL 6.789999961853027)
Descriptors: MW 583.65, ALogP 5.94, HBA 6, HBD 0, PSA 57.23, QED 0.39
Compound (SMILES): CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccc(OCCCCC(=O)NO)cc1
InChIKey: AGDNILXHLCBNFK-YCNYHXFESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at recombinant human ERalpha expressed in HEK293 cells assessed as inhibition of estradiol-induced YFP-fused SRC1 coactivator recruitment measured after 1 hr in presence of Coelenterazine H by BRET assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 518.65, ALogP 5.76, HBA 6, HBD 3, PSA 91.26, QED 0.11
Compound (SMILES): Cn1cc(-c2nn(CC3CCCN(C(=O)CC#N)C3)c3ncnc(N)c23)cn1
InChIKey: QQGDMRXNKJFHEN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human GST-tagged JAK2 catalytic domain expressed in baculovirus expression system using TK-substrate-biotin preincubated for 5 mins followed by substrate addition measured after 30 mins by HTRF assay
Measurement: IC50 = 78.4 nM (pChEMBL 7.110000133514404)
Descriptors: MW 379.43, ALogP 0.96, HBA 9, HBD 1, PSA 131.54, QED 0.71
Compound (SMILES): O=C(NCCCN1CCN(c2ncccn2)CC1)c1cccc2ccccc12
InChIKey: GWJMEDVDRZVHFI-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in HEK293 cells assessed as reduction in [3H]-NE uptake by micro beta scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.48, ALogP 2.57, HBA 5, HBD 1, PSA 61.36, QED 0.67
Compound (SMILES): Cc1cc(-c2ccc3c(=O)n(-c4ccccc4)[nH]c3n2)c(C)o1
InChIKey: BHJCGOXOUGUHEX-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P58215
Assay: Inhibition of recombinant human LOXL3 expressed in CHO cells using diaminopentane as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorimetric method
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 305.34, ALogP 3.59, HBA 4, HBD 1, PSA 63.82, QED 0.62
Compound (SMILES): Cn1cc(-c2nn(C3CCN(C#N)CC3)c3ncnc(N)c23)cn1
InChIKey: LLLQQMYNLKYJDG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human GST-tagged JAK2 catalytic domain expressed in baculovirus expression system using TK-substrate-biotin preincubated for 5 mins followed by substrate addition measured after 30 mins by HTRF assay
Measurement: IC50 = 103.5 nM (pChEMBL 6.989999771118164)
Descriptors: MW 323.36, ALogP 0.93, HBA 9, HBD 1, PSA 114.47, QED 0.7
Compound (SMILES): Oc1noc2cccc(Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c12
InChIKey: KVAIBQQTUBXORG-UHFFFAOYSA-N
Target: Cytochrome c oxidase subunit 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00403
Assay: Inhibition of human COX2 assessed as reduction in PGF2alpha production by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.23, ALogP 5.31, HBA 4, HBD 2, PSA 58.29, QED 0.61
Compound (SMILES): CCOC(=O)/C=C/C(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: WISLRZADXFYSET-DYQZOYDYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using Cbz-Phe-Arg-AMC as substrate
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 494.59, ALogP 3.74, HBA 6, HBD 2, PSA 110.8, QED 0.32
Compound (SMILES): O=S(=O)(c1cccc2cnccc12)N1CCC[C@@H]1CCN1CCN(c2cccc3sccc23)CC1
InChIKey: KZDFEDZILCEXQB-JOCHJYFZSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6R expressed in HEK293 cell membranes after 1 hr at 37 degC by microbeta counting method
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 506.7, ALogP 4.81, HBA 6, HBD 0, PSA 56.75, QED 0.38
Compound (SMILES): O=C(O)C[C@@H](CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(C2CC2)c1
InChIKey: YJXODXFHFQYURN-DVECYGJZSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at human integrin alphaVbeta1 expressed in human A549 cells assessed as reduction in cell adhesion to GST-LAP after 30 mins by BCECF-AM-fluorescence based assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 433.6, ALogP 4.83, HBA 4, HBD 2, PSA 65.46, QED 0.59
Compound (SMILES): C=Cc1oc2ccc(Br)cc2c(=O)c1CN(Cc1ccccc1)/C(=C/C(=O)OC)C(=O)OC
InChIKey: XAUCSYSMRFHFDP-DEDYPNTBSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 512.36, ALogP 4.43, HBA 7, HBD 0, PSA 86.05, QED 0.33
Compound (SMILES): COc1cccc(Nc2nc(C#N)nc(N3CCOCC3)n2)c1
InChIKey: UHCQVUSKXCWEQL-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K using Z-Phe-Arg-AMC as substrate after 30 mins by spectrofluorimetric method
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 312.33, ALogP 1.33, HBA 8, HBD 1, PSA 96.19, QED 0.9
Compound (SMILES): CCCCCc1cc(O)c2c(c1)O[C@]1(C2)[C@@H](C)CCCC1(C)C
InChIKey: HMKNLZZEAWAZDQ-YCRPNKLZSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced increase in intracellular calcium level pretreated for 5 mins followed by icilin addition by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 316.49, ALogP 5.64, HBA 2, HBD 1, PSA 29.46, QED 0.73
Compound (SMILES): NC(=O)c1ccc(-c2cc(-c3ccc([N+](=O)[O-])cc3)nc(-c3ccco3)c2)cc1
InChIKey: GTTDVYCKFQYVNN-UHFFFAOYSA-N
Target: c-Myc/Max (PROTEIN COMPLEX), Homo sapiens
UniProt: P61244
Assay: Binding affinity to His-tagged and maltose binding protein fused Myc bHLH-LZ domain (unknown origin)/His-tagged and maltose binding protein fused Max bHLH-LZ domain (unknown origin) expressed in Escherichia coli by backscattering interferometry
Measurement: Kd = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 385.38, ALogP 4.68, HBA 5, HBD 1, PSA 112.26, QED 0.4
Compound (SMILES): O=S(=O)(c1cncc2ccccc12)N1CCC[C@@H]1CCN1CCN(c2nsc3ccccc23)CC1
InChIKey: VKVJQSCYLIOFEN-OAQYLSRUSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6R expressed in HEK293 cell membranes after 1 hr at 37 degC by microbeta counting method
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 507.69, ALogP 4.21, HBA 7, HBD 0, PSA 69.64, QED 0.39
Compound (SMILES): Oc1noc2ccc(Nc3cccc(C(F)(F)F)c3)cc12
InChIKey: ZKEHDTLNCJMYNT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as reduction in PGF2alpha production by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 294.23, ALogP 4.3, HBA 4, HBD 2, PSA 58.29, QED 0.74