lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ncnc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3n(n2)CCCN3c2cccc(F)c2)c1F
InChIKey: SLAWDKYXFFJMLG-CWPLJXCYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase (unknown origin) assessed as decrease in amyloid beta-42 secretion by cell based AlphaLisa assay
Measurement: EC50 = 0.013 nM (pChEMBL 10.890000343322754)
Descriptors: MW 452.51, ALogP 3.52, HBA 8, HBD 1, PSA 75, QED 0.65
Compound (SMILES): COc1cc(Nc2ncc3c(n2)N(c2ccccc2)CCO3)ccc1-n1cnc(C)c1
InChIKey: WGYODUNOOJDBON-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in human H4 cells expressing human APP751 assessed as reduction in amyloid beta 42 production after 16 to 18 hrs by sandwich ELISA
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 414.47, ALogP 4.25, HBA 8, HBD 1, PSA 77.33, QED 0.52
Compound (SMILES): Cl.NCCc1ccc(-c2cccc(F)c2)cc1
InChIKey: UFFLABDFGANWCU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using benzylamine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by amplex red reagent based spectrophotometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 215.27, ALogP 2.99, HBA 1, HBD 1, PSA 26.02, QED 0.84
Compound (SMILES): Cn1cnc2ccc(CC(=O)Nc3ccn(Cc4ccc(F)c(F)c4)n3)cc21
InChIKey: GRKKRAWVMXSXDH-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of recombinant Cav3.2 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 381.39, ALogP 3.28, HBA 5, HBD 1, PSA 64.74, QED 0.58
Compound (SMILES): O=C1CCCN1C1CCN(c2ccccc2)c2ccccc21
InChIKey: XXYSKAPXPOIQPX-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of His-tagged human MAGL expressed in Escherichia coli BL21(DE3) assessed as reduction in arachidonic acid production from 2-arachidonoylglycerol pre-incubated for 0 mins by mass spectrometry
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 292.38, ALogP 3.89, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): CC(=O)NCCN(C)c1cccc(OCCCCCCNC(=O)Oc2cccc(-c3ccccc3)c2)c1
InChIKey: QDQHFTQKWCUPNI-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125I]iodomelatonin from human MT1 receptor expressed in rat NIH/3T3 cell membranes incubated for 90 mins by Cheng-Prusoff equation analysis
Measurement: Ki = 21.38 nM (pChEMBL 7.670000076293945)
Descriptors: MW 503.64, ALogP 5.65, HBA 5, HBD 2, PSA 79.9, QED 0.28
Compound (SMILES): COC(=O)N(O)C/C=C/P(=O)(O)O.N.N
InChIKey: LIKXTBYHAXWJKO-IKXJGISXSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IKG4
Assay: Inhibition of Plasmodium falciparum DXR assessed as reduction in NADPH oxidation in presence of DOXP by UV-visible spectrophotometry
Measurement: IC50 = 14450 nM (pChEMBL 4.840000152587891)
Descriptors: MW 211.11, ALogP 0.14, HBA 4, HBD 3, PSA 107.3, QED 0.35
Compound (SMILES): CCCCCCOc1ccc(-c2nn(-c3ccc(Cl)cc3)cc2/C=C2/SC(=O)N(CC(=O)O)C2=O)cc1
InChIKey: UWDIRLGOTAWJLQ-HZHRSRAPSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES1 expressed in 293 cell microsomes preincubated for 15 mins followed by PGH2 substrate addition measured after 3 secs by enzyme immunoassay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 540.04, ALogP 6.27, HBA 7, HBD 1, PSA 101.73, QED 0.23
Compound (SMILES): Cn1cnc(-c2cnc(N)c(O[C@@H]3CN(C(=O)Cc4ccc(OC(F)(F)F)cc4)CC3(F)F)c2)c1
InChIKey: KOLTWFNXRNPPPE-GOSISDBHSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Antagonist activity at prolink-tagged TrkA in human U2OS cells assessed as inhibition of beta-NGF-induced receptor phosphorylation by measuring reduction in EA-tagged SH2 protein recruitment preincubated for 30 mins followed by beta-NGF stimulation measured after 2 hrs by PathHunter enzyme complementation assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 497.42, ALogP 3.43, HBA 7, HBD 1, PSA 95.5, QED 0.52
Compound (SMILES): Cc1cc(-n2cc3c(n2)CN(C(=O)c2cc(C#N)ccc2N2CCC(F)(F)CC2)C3)ccn1
InChIKey: NPWVAYJGBWTJEG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at 10 nM to 10 uM at holding potential of -80 mV measured after 5 mins by QPatch automated patch clamp electrophysiology method
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 448.48, ALogP 3.84, HBA 6, HBD 0, PSA 78.05, QED 0.61
Compound (SMILES): CCO/N=C1\CCCc2cc(OCCCCCN3CCN(c4ccnc(N)c4)S3(=O)=O)ccc21
InChIKey: GPEDDIJEABHHFF-SLEBQGDGSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Enterovirus A71
UniProt: Q66478
Assay: Inhibition of Enterovirus 71 Shenzhen/120F1/09 capsid infected in human RD cells assessed as reduction in virus-induced cell death after 72 hrs by CCK-8 assay
Measurement: EC50 = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 487.63, ALogP 3.36, HBA 7, HBD 1, PSA 110.35, QED 0.41
Compound (SMILES): CC(C(=O)NCCCCOc1ccc(S(N)(=O)=O)cc1)c1ccc(-c2ccccc2)c(F)c1
InChIKey: SXZXSKWFAQMQAO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase-1 incubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 242.7 nM (pChEMBL 6.619999885559082)
Descriptors: MW 470.57, ALogP 4.22, HBA 4, HBD 2, PSA 98.49, QED 0.43
Compound (SMILES): CC(C)(C)C1CCC(C(=O)NCCc2ccc(CNc3ccc4nc(N)nc(N)c4c3)cc2)CC1
InChIKey: HSJHWOGUTPCYJQ-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum FP2 using Z-Leu-Arg-AMC as substrate preincubated for 30 min followed by substrate addition measured after 30 mins by spectrofluorimetric method
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 474.65, ALogP 4.92, HBA 6, HBD 4, PSA 118.95, QED 0.39
Compound (SMILES): Cc1cc2nc(N3CCNCC3)n(Cc3ccc(F)c(C(F)(F)F)c3)c2cc1C
InChIKey: GVWYWQLZKQWCSE-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Activation of human recombinant N-terminal His6-tagged SOS1 (564 to 1049 residues) expressed in BL21-RIL Escherichia coli assessed as SOS1-RAS complex formation by measuring exchange of GTP to BODIPY-GDP measured every 3 secs for 30 mins by nucleotide exchange assay
Measurement: EC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 406.43, ALogP 4.27, HBA 4, HBD 1, PSA 33.09, QED 0.66
Compound (SMILES): CN(C(=O)[C@@H]1CCCN1Cc1cc(Cl)ccc1Cl)c1ccccc1OC1CC1
InChIKey: AIPYMKQUSCSVER-FQEVSTJZSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells assessed as increase in intracellular cAMP level by HTRF assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 419.35, ALogP 5.16, HBA 3, HBD 0, PSA 32.78, QED 0.65
Compound (SMILES): CN1CC[C@@](O)(C#Cc2ccnc(-n3nc(C(N)=O)c4cc(F)ccc43)c2)C1=O
InChIKey: ZXFKJRRUBNZXOT-FQEVSTJZSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: NIK Enzyme Inhibition Assay: The ability of the nuclear factor-kappa B (NF-kB)-inducing kinase (NIK) to catalyze the hydrolysis of adenosine-5′-triphosphate (ATP) was monitored using the Transcreener ADP (adenosine-5′-diphosphate) assay (BellBrook Labs). Purified NIK (0.5 nM) derived from a baculovirus-infected insect cell expression system was incubated with test compounds for 1-3.5 hours in 50 mM 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid buffer (pH 7.2) containing 10 mM MgCl2, 2 mM dithiothreitol, 10 μM ATP, 0.01% Triton X-100, 0.1% gamma-globulins from bovine blood, 1% dimethylsulfoxide (DMSO), 7 μg/mLADP antibody and 5 nM ADP-MR121 633 tracer. Reactions were quenched by the addition of 20 mM 2,2′,2″,2′″-(ethane-1,2-diyldinitrilo)tetraacetic acid and 0.01% Brij 35. The tracer bound to the antibody was displaced by the ADP generated during the NIK reaction, which causes a decrease in fluorescence polarization that was measured by laser excitation at 633 nm with a Fluorescence Correlation Spectroscopy Plus reader (Evotec AG). Equilibrium dissociation constant (Ki) values for NIK inhibitors are calculated from plots of activity vs. inhibitor concentration using Morrison's quadratic equation that accounts for the potential of tight binding, and by also applying the conversion factor that accounted for competitive inhibition and the concentration of substrate used in the assay relative to its Michaelis constant (Km).
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 393.38, ALogP 0.6, HBA 6, HBD 2, PSA 114.34, QED 0.62
Compound (SMILES): C=C(C)[C@H]1CC[C@@]2(C)Oc3cc(O)cc(C)c3[C@@H]1[C@@H]2O
InChIKey: OQIZBFAKCWPICG-VDNDLQMASA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B catalytic domain (91 to 1053 residues) expressed in Escherichia coli BL21-codon plus (DE3) using pNPP as substrate measured continuously for 3 mins by colorimetric method
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 274.36, ALogP 3.28, HBA 3, HBD 2, PSA 49.69, QED 0.77
Compound (SMILES): COc1ccc(NC(=O)NCCc2ccc3c(n2)NCCC3)cc1OC
InChIKey: OIIIWSLMRDPLGW-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 (unknown origin)
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 356.43, ALogP 2.82, HBA 5, HBD 3, PSA 84.51, QED 0.74
Compound (SMILES): CN1CC[C@@](O)(C#Cc2cccc(-c3cccc(C(N)=O)n3)c2)C1=O
InChIKey: TZQDJUPUNBQRLX-IBGZPJMESA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) expressed in baculovirus infected insect cells assessed as reduction in hydrolysis of ATP to ADP after 1 to 2 hrs by ADP-MR121 633 tracer based fluorescence polarization assay
Measurement: Ki = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 335.36, ALogP 0.79, HBA 4, HBD 2, PSA 96.52, QED 0.79
Compound (SMILES): O=C(Nc1cccc(Cl)c1)N1CCN(C(=O)c2cc(-c3ccccc3)nc3ccccc23)CC1
InChIKey: OXMGQRXBEUHOFV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced intracellular calcium level preincubated for 2.5 mins followed by capsaicin addition measured for 5 mins by aequorin dye based assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 470.96, ALogP 5.55, HBA 3, HBD 1, PSA 65.54, QED 0.43
Compound (SMILES): Cc1ccc(C#N)cc1Nc1ncc(F)c(-c2cc(C#N)c3c(c2)[C@@](C)(CO)CN3)n1
InChIKey: MTAANRZOZOKCIN-HSZRJFAPSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of MAP3K14 in human L363 assessed as decrease in IKKalpha phosphorylation level after 2 hrs by sandwich immuno assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 414.44, ALogP 3.75, HBA 7, HBD 3, PSA 117.65, QED 0.59
Compound (SMILES): COc1ccc(C(=O)N2CCc3cc(OC)c(OC4CCCC4)cc3C2)cc1OC
InChIKey: RMJXOMAZYWSGCX-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human U937 cells-derived PDE4B using [3H]-cAMP as substrate after 30 mins
Measurement: IC50 = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 411.5, ALogP 4.23, HBA 5, HBD 0, PSA 57.23, QED 0.71
Compound (SMILES): COc1ccc(-c2c(C)c3ccc(OCCN4CCN(CCO)CC4)cc3oc2=O)cc1OC
InChIKey: FJPOSFVCWXTUDP-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of recombinant human GST-tagged PDK1 expressed in baculovirus infected Sf9 cells using PDHA1 as substrate measured after 1 hr by ELISA
Measurement: IC50 = 2970 nM (pChEMBL 5.53000020980835)
Descriptors: MW 468.55, ALogP 2.77, HBA 8, HBD 1, PSA 84.61, QED 0.48
Compound (SMILES): COC(=O)[C@]1(C)CCC[C@]2(C)c3cc4oc(C)nc4cc3C[C@@H](OC(C)=O)[C@@H]12
InChIKey: VSOVKZXONKYDSI-UGESXGAOSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08151
Assay: Inhibition of 100 nM SAG-stimulated Gli1 (unknown origin)-mediated transcriptional activity expressed in mouse Shh Light2 cells after 48 hrs by luciferase reporter gene assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 385.46, ALogP 3.86, HBA 6, HBD 0, PSA 78.63, QED 0.73
Compound (SMILES): CCc1cnc(N2CCC(c3nc(COc4ccc(/C=C5\CC(=O)NC5=O)cc4)cs3)CC2)nc1
InChIKey: ZLNALUXMBCSMTK-RGVLZGJSSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHOK1 cells co-expressing CRE-luciferase after 6 hrs by luciferase reporter gene assay
Measurement: EC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 489.6, ALogP 3.89, HBA 8, HBD 1, PSA 97.31, QED 0.4
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2ccc(NC(=O)COCc3ccccc3)cc2)n1
InChIKey: WBBROFIVWCOOIW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR E746_A750 deletion mutant in human PC9 cells assessed as reduction in cell viability after 72 hrs by MTT assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 589.1, ALogP 5.58, HBA 9, HBD 2, PSA 101.08, QED 0.23
Compound (SMILES): Cc1cccc(-c2nc(Nc3c(F)cncc3F)c3cccn3n2)n1
InChIKey: CHUUBNXHAJWANT-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of wild type His-tagged TGFbetaR2 (unknown origin) after 1 hr by HTRF assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 338.32, ALogP 3.52, HBA 6, HBD 1, PSA 68, QED 0.62
Compound (SMILES): CC1C(=O)N(C)c2ccc(C(=O)NC3CCCC3)cc2N1C1CC1
InChIKey: QUMSVMPLLIZBOW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of FITC-JQ1 from His6-tagged BRD4 bromodomain-1 (unknown origin) expressed in Escherichia coli BL21(DE3) after 4 hrs by fluorescence anisotropy method
Measurement: IC50 = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 327.43, ALogP 2.69, HBA 3, HBD 1, PSA 52.65, QED 0.93
Compound (SMILES): C=CC(=O)N[C@@H]1CCc2c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc3n2C1
InChIKey: IZIKXPZHFAJJMS-QGZVFWFLSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibitory Activity Assay: Poly(Glu, Tyr) 4:1 as a substrate for enzyme catalyzed reaction was diluted with potassium-free PBS (10 mM sodium phosphate buffer, 150 mM NaCl, pH 7.2-7.4) to g/mL to coat a ELISA plate. The plate was cultured at 37° C. for 12-16 h, washed with 200 μL/well of T-PBS (PBS containing 0.1% of Tween-20) three times, and dried in an oven at 37° C. for 1-2 h. Into the above ELISA plate coated with the substrate, an ATP solution diluted with a reaction buffer (50 mM HEPES, pH 7.4, 50 mM MgCl2, 5 mM MnCl2, 0.2 mM Na3VO4, 1 mM DTT) was first added at 50 μL/well (concentration of 10 μM). Then, a test compound diluted by 1% DMSO to a suitable concentration was added (10 μL/well), and negative control well and positive compound control well were provided separately. Finally, the reaction was initiated by adding BTK tyrosine kinase protein diluted in 40 μL of reaction buffer.The above reaction system was placed on a shaker (100 rpm) at 37° C. for 1 h, then washed with T-PBS for three times, primary antibody PY99 (Cell Signaling Technology) was added at 100 μL/well, and the reaction was conducted on the shaker at 37° C. for 0.5 h. After the plate was washed with T-PBS, secondary antibody horseradish peroxidase-labeled goat anti-mouse IgG was added at 100 μL/well, and the reaction was conducted on the shaker at 37° C. for 0.5 h. After the plate was washed with T-PBS, 2 mg/mL of OPD developing solution was added at 100 μL/well, and the reaction was conducted in the dark at 25° C. for 1 to 10 minutes. Then the reaction was quenched by adding 2 M H2SO4 at 50 μL/well. The data were read on a wavelength-tunable microplate reader ELISA SPECTRA MAX 190 at a wavelength of 490 nm.
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 425.49, ALogP 4.09, HBA 6, HBD 2, PSA 95.06, QED 0.47
Compound (SMILES): O=C(N1CCN(c2ncnc3[nH]ccc23)CC1)C1(c2ccc(Br)cc2)CCNCC1
InChIKey: BZOICKIWNCYJCN-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin) using biotinylated-STK as substrate after 45 mins by HTRF assay
Measurement: IC50 = 27.1 nM (pChEMBL 7.570000171661377)
Descriptors: MW 469.39, ALogP 2.69, HBA 5, HBD 2, PSA 77.15, QED 0.62
Compound (SMILES): O=[N+]([O-])c1cc(Br)ccc1CC(O)c1ccc(-n2cncn2)cc1
InChIKey: DFSRUPFHMOEJGN-UHFFFAOYSA-N
Target: VP1 capsid protein (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q7T664
Assay: Inhibition of Rhinovirus B14 capsid infected in human HeLa Rh cells assessed as reduction in virus-induced cytopathic effect after 3 days by MTS assay
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 389.21, ALogP 3.21, HBA 6, HBD 1, PSA 94.08, QED 0.53
Compound (SMILES): CCc1cnc(N2CCC(c3nc(COc4ccc(/C=C5\CCNC5=O)cc4F)cs3)CC2)nc1
InChIKey: QZTUHZOTLQQYHH-RGVLZGJSSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHOK1 cells co-expressing CRE-luciferase after 6 hrs by luciferase reporter gene assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 493.61, ALogP 4.5, HBA 7, HBD 1, PSA 80.24, QED 0.49
Compound (SMILES): C#CC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)CCOS(=O)(=O)c1ccccc1)C(C)CC)C(N)=O
InChIKey: QYNQJPAGLZJQCI-LXKGCQHHSA-N
Target: Glutathione S-transferase omega-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P78417
Assay: Inhibition of GSTO1-1 in human HeLa cells
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 494.57, ALogP -0.58, HBA 7, HBD 4, PSA 173.76, QED 0.2
Compound (SMILES): Cc1cccc(C)c1-c1ccc2[nH]c(=O)[nH]c2c1
InChIKey: PDIIMAKKUFJOJR-UHFFFAOYSA-N
Target: GRIA1/CACNG8 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WXS5
Assay: Modulation of recombinant human GluA1 flop isoform/TARPgamma8 expressed in HEK293F cells assessed as blockade of glutamate-induced calcium flux by calcium 5/6 dye based FLIPR assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 238.29, ALogP 3.14, HBA 1, HBD 2, PSA 48.65, QED 0.67
Compound (SMILES): N#CC1(c2ccccc2)CCN(S(=O)(=O)c2cnc3ccc(-c4cncc(C(F)(F)F)c4)nn23)CC1
InChIKey: HLZAAXPHSQLOCK-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of LPS-induced TNF-alpha production in human PBMC preincubated for 30 mins followed by LPS addition measured after 5 hrs by ELISA
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 512.52, ALogP 4.06, HBA 7, HBD 0, PSA 104.25, QED 0.41
Compound (SMILES): O=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(Br)cc2F)CC1
InChIKey: AVLDFSXEMNFTSY-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding incubated for 1 hr by scintillation counting method
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 404.28, ALogP 4.07, HBA 3, HBD 1, PSA 41.03, QED 0.72
Compound (SMILES): CCn1c2ccccc2c2cc(C(=O)NCc3ccc(S(=O)(=O)CC)cn3)ccc21
InChIKey: QKCBDZKVSCQSLD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled RORgammat LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((20-methoxy-[1,10-biphenyl]-4-yl)methyl)benzenesulfonamide -induced co-activator europium-labeled SRC1 peptide recruitment after 1 hr by LANCE-FRET assay
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 421.52, ALogP 3.93, HBA 5, HBD 1, PSA 81.06, QED 0.51
Compound (SMILES): Cn1cc(-c2ccc3c(N)c4c(nc3c2)CCC(C(=O)NCc2ccccc2)C4)cn1
InChIKey: AQNWKOYXYYOBTE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine as substrate preincubated for 20 mins followed by substrate addition measured every 2 mins for 20 mins by Ellman's method
Measurement: IC50 = 191.11 nM (pChEMBL 6.71999979019165)
Descriptors: MW 411.51, ALogP 3.64, HBA 5, HBD 2, PSA 85.83, QED 0.54
Compound (SMILES): C#CC1(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)CC(n2cnc3c(N)nc(F)nc32)CC1O
InChIKey: IYKMDKBTCMKXSN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of full-length wild-type HIV1 reverse transcriptase expressed in Escherichia coli BL21(DE3) pre-incubated for 30 mins before addition of template/primer substrate and measured after 90 mins
Measurement: IC50 = 3460 nM (pChEMBL 5.460000038146973)
Descriptors: MW 531.22, ALogP 0.21, HBA 12, HBD 6, PSA 249.67, QED 0.15
Compound (SMILES): c1cc(-c2ccc3cc[nH]c3c2)c2cc[nH]c2n1
InChIKey: WEPFLDYFAWHSDB-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of full-length N-terminal GST-fused human PKC-iota expressed in baculovirus expression system using (5FAM) RFARKGSLRQKNV as substrate after 60 mins by caliper assay
Measurement: IC50 > 384000 nM (pChEMBL 3.4159998893737793)
Descriptors: MW 233.27, ALogP 3.71, HBA 1, HBD 2, PSA 44.47, QED 0.52
Compound (SMILES): COc1cc2c(cc1OC)C(=O)Nc1c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)ccnc1N2
InChIKey: ZABBIGVOLJLKQV-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMet (unknown origin) using poly(Glu, Tyr)4:1 substrate and ATP incubated fro 60 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 583.58, ALogP 5.7, HBA 8, HBD 4, PSA 139.91, QED 0.19
Compound (SMILES): CC(C)(C)c1ccc(CCNC(=O)c2ccccc2O)cc1
InChIKey: GSIMBZBVXRYYDQ-UHFFFAOYSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Inverse agonist activity at human N-terminal alphaHis-SUMO-tagged ERRgamma-LBD (229 to 458 residues) expressed in Escherichia coli BL21 gold (DE3) cells assessed as decrease in RIP140 peptide recruitment after 2 hrs by TR-FRET assay
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 297.4, ALogP 3.66, HBA 2, HBD 2, PSA 49.33, QED 0.9
Compound (SMILES): Cc1c(C(=O)NCCCN2CCOCC2)sc2ncnc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c12
InChIKey: ZPGKZJFRLGEHPJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 650.71, ALogP 4.88, HBA 9, HBD 3, PSA 134.78, QED 0.15
Compound (SMILES): COc1cc(/C=C/C(=O)NCCCNc2c3c(nc4ccccc24)CCCC3)cc(OC)c1O
InChIKey: KTBTWCNKPRIJNU-OUKQBFOZSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BCHE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by DTNB addition for 5 mins and subsequent addition of substrate measured after 3 mins by Ellman's method
Measurement: IC50 = 329.8 nM (pChEMBL 6.480000019073486)
Descriptors: MW 461.56, ALogP 4.47, HBA 6, HBD 3, PSA 92.71, QED 0.32
Compound (SMILES): COCC(C)Oc1cc(Oc2ccc(S(=O)(=O)C3CC3)cc2)cc(C(=O)Nc2nc3c(s2)CN(C(=O)OC(C)(C)C)CC3)c1
InChIKey: MOCCHYWUMYIBPT-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human liver glucokinase 2 assessed as reduction in NADH production in presence of 5 mM glucose by G6PDH coupled assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 643.78, ALogP 5.83, HBA 10, HBD 1, PSA 133.36, QED 0.29
Compound (SMILES): CC(C)[C@@H]1N=C(c2cccnc2)c2cc(Cl)ccc2NC1=S
InChIKey: NHXMTPYZEOZXTD-HNNXBMFYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human wild type M1 receptor assessed as increase in acetylcholine-induced calcium flux by FLIPR assay
Measurement: EC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 329.86, ALogP 4.35, HBA 3, HBD 1, PSA 37.28, QED 0.83
Compound (SMILES): CS(=O)(=O)N1CCN(c2c(C(=O)N3CCN(C(=O)C4CC4)CC3)cnc3ccc(F)cc23)CC1
InChIKey: GYROBEFCNYEQGH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 in human MIAPaCa2 cells after 30 mins by aldefluor assay
Measurement: IC50 > 57000 nM (pChEMBL 4.24399995803833)
Descriptors: MW 489.57, ALogP 1.15, HBA 6, HBD 0, PSA 94.13, QED 0.64
Compound (SMILES): COc1cc2c(NC3CC3)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1
InChIKey: QVVLBWWKUFURSQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a using biotinylated-H3K9 peptide as substrate after 1 hr in presence of SAM by TR-FRET assay
Measurement: IC50 = 436 nM (pChEMBL 6.360000133514404)
Descriptors: MW 421.54, ALogP 5.25, HBA 6, HBD 1, PSA 59.76, QED 0.48
Compound (SMILES): COC[C@H](C)Oc1cc(Oc2ccc(C(=O)N3CCC3)cc2)cc(C(=O)Nc2nc3c(s2)CNCC3)c1
InChIKey: BDAHPYQDZPCXCR-KRWDZBQOSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human liver glucokinase 2 assessed as reduction in NADH production in presence of 5 mM glucose by G6PDH coupled assay
Measurement: EC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 522.63, ALogP 4.09, HBA 8, HBD 2, PSA 102.02, QED 0.44
Compound (SMILES): OC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(OCC(F)(F)F)cc2)cn1
InChIKey: IDUYJRXRDSPPRC-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 10 mins with substrate followed by NADPH addition measured after 15 mins by LC/MS/MS analysis
Measurement: IC50 = 28900 nM (pChEMBL 4.539999961853027)
Descriptors: MW 527.4, ALogP 4.63, HBA 7, HBD 1, PSA 85.95, QED 0.34
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)c2ccccn2)CC1
InChIKey: DAQWHPXILJVVKZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from serotonin 5-HT1A receptor in Sprague-Dawley rat brain cortex homogenates incubated for 30 mins by liquid scintillation spectrometry
Measurement: Ki = 40.1 nM (pChEMBL 7.400000095367432)
Descriptors: MW 354.45, ALogP 2.03, HBA 5, HBD 1, PSA 57.7, QED 0.77
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)C(c1ccccc1)=NCC(=S)N2
InChIKey: GEAUJEFXEUWJQP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human wild type M1 receptor assessed as increase in acetylcholine-induced calcium flux by FLIPR assay
Measurement: EC50 = 4479 nM (pChEMBL 5.349999904632568)
Descriptors: MW 297.34, ALogP 3.19, HBA 4, HBD 1, PSA 67.53, QED 0.52
Compound (SMILES): C=CCOc1ccc(-c2c(C#N)c(N)nc(SCC(N)=O)c2C#N)cc1
InChIKey: LELDLNVPLOJJKK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 365.42, ALogP 2.22, HBA 7, HBD 2, PSA 138.81, QED 0.57
Compound (SMILES): COc1ccc(-c2nc(C(=O)NC(=N)N)c(N)nc2N2CCCCCC2)c(OC)n1
InChIKey: ZVOOPGACTWEGSR-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human kidney uPA using Z-Gly-Gly-Arg-AMC as substrate measured over 15 mins by fluorescence assay
Measurement: Ki = 884 nM (pChEMBL 6.050000190734863)
Descriptors: MW 414.47, ALogP 1.14, HBA 9, HBD 4, PSA 165.36, QED 0.41
Compound (SMILES): O=C(Cc1cccc(Cl)c1)Nc1ccn(Cc2ccccc2)n1
InChIKey: XZTPJUXNDXSIRK-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of recombinant Cav3.2 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 325.8, ALogP 3.77, HBA 3, HBD 1, PSA 46.92, QED 0.78
Compound (SMILES): Cc1ccc(-c2cc(S(=O)(=O)NCC3CCC4CC3C4(C)C)nnc2-c2ccc(C)cc2)cc1
InChIKey: NAVFUSXKRGAJQJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP,55-940 from recombinant human CB1 receptor expressed in HEK293 EBNA cell membranes after 90 mins by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 475.66, ALogP 5.78, HBA 4, HBD 1, PSA 71.95, QED 0.49
Compound (SMILES): N#Cc1ccc(-c2cnc3ccc(-c4ccc(C(=O)N5CCOCC5)cc4)cn23)cc1
InChIKey: FWRFPHJSGLYXTD-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate preincubated for 5 mins followed by NADPH addition by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 408.46, ALogP 4.01, HBA 5, HBD 0, PSA 70.63, QED 0.51
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@]2(OC)CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCOc1ccc3ccc2cc3c1)C(=O)NS(=O)(=O)C1CC1
InChIKey: QOAMSTDXGATQAD-QUUVPDOLSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibition of HCV genotype 1b Con1 NS3 protease infected in human HuH7 replicon cells assessed as reduction in viral replication after 4 days by luciferase reporter gene assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 724.88, ALogP 3.66, HBA 9, HBD 3, PSA 169.44, QED 0.36
Compound (SMILES): CN1C(=O)/C(=C2\S/C(=N/c3ccc(S(N)(=O)=O)cc3)NC2=O)c2cc(Cl)ccc21
InChIKey: BDOJBBOSIURZDQ-PFONDFGASA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki = 923.9 nM (pChEMBL 6.03000020980835)
Descriptors: MW 448.91, ALogP 2.23, HBA 6, HBD 2, PSA 121.93, QED 0.68
Compound (SMILES): CC(C)(C)c1ccc(-c2cc(C(=O)N3CCN(C(=O)Nc4ccc(C(F)(F)F)cc4)CC3)c3ccccc3n2)cc1
InChIKey: GIYSYHUYNCPTDG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced intracellular calcium level preincubated for 2.5 mins followed by capsaicin addition measured for 5 mins by aequorin dye based assay
Measurement: IC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 560.62, ALogP 7.21, HBA 3, HBD 1, PSA 65.54, QED 0.29
Compound (SMILES): CC(=O)N1CCN(Cc2ccc(F)cc2)CC1
InChIKey: NKBLOSZHNWYFAA-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity using L-DOPA as substrate preincubated with substrate for 10 mins followed by protein addition measured after 5 mins by spectrophotometric method
Measurement: IC50 = 45850 nM (pChEMBL 4.340000152587891)
Descriptors: MW 236.29, ALogP 1.49, HBA 2, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1cc2cccc(OC)c2o1)[C@H](CC)N(O)C=O
InChIKey: CXJYUNWTZNVKKT-SJORKVTESA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of recombinant human N-terminal 6His/flag-tagged BMP1 (121 to 721 residues) expressed in CHO cells using ((5-FAM)-ELIDQYDVQRDDSSDGSLED-K(5,6 TAMRA)-CONH2) as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.51, ALogP 3.07, HBA 6, HBD 3, PSA 121.11, QED 0.15
Compound (SMILES): O=S(=O)(NC1CCN(CC(O)COc2ccccc2-c2ccccc2)CC1)c1ccc(F)cc1
InChIKey: MHDMDAXTGFHNKZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cells after 1 hr by microbeta counting analysis
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 484.59, ALogP 3.68, HBA 5, HBD 2, PSA 78.87, QED 0.48
Compound (SMILES): COc1ccc(OC2CCN(c3nc4oc(=O)[nH]c(=O)c4c(Cl)c3C)CC2)cn1
InChIKey: GNJVMXKSTANFMC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic acetylcholine receptor M4 expressed in CHO-K1 cells coexpressing Galphaqi5 assessed as increase in acetylcholine-induced IP accumulation incubated for 16 to 20 hrs measured for 3.5 to 4 mins by FLIPR assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 418.84, ALogP 2.29, HBA 8, HBD 1, PSA 110.55, QED 0.69
Compound (SMILES): CC(C)(C)c1ccc(OC(=O)c2sc3ccccc3c2Cl)c(C(C)(C)C)c1
InChIKey: PCFVJTLSHOAJDD-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of nuclease activity of APE1 in human glioblastoma cells assessed as reduction in AP site DNA cleavage
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 400.97, ALogP 7.37, HBA 3, HBD 0, PSA 26.3, QED 0.33
Compound (SMILES): O=C(Nc1cccc(C(=O)Nc2cc(C(=O)Nc3ccc4c(S(=O)(=O)[O-])cccc4c3S(=O)(=O)[O-])n(C3CC3)c2)c1)Nc1cccc(C(=O)Nc2cc(C(=O)Nc3ccc4c(S(=O)(=O)[O-])cccc4c3S(=O)(=O)[O-])n(C3CC3)c2)c1.[Na+].[Na+].[Na+].[Na+]
InChIKey: ANHSBHZLJUUMMD-UHFFFAOYSA-J
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of heparanase (unknown origin) assessed as reduction in AGA*IA cleavage after 3 hrs by WST1 dye based colorimetric assay
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 1167.2
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)CCN3S(C)(=O)=O
InChIKey: ZZTWFTQTMVOPEW-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 1b NS5B polymerase infected in human HuH7 replicon cells by luciferase reporter gene assay
Measurement: EC50 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 388.42, ALogP 2.92, HBA 4, HBD 1, PSA 79.62, QED 0.75
Compound (SMILES): O=C1C(c2cccc3ccccc23)Oc2ccccc2N1Cc1ccc([N+](=O)[O-])cc1
InChIKey: FUTGKTZFYDJNMF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human His-tagged GSK3beta using GS-2 peptide as substrate in presence of [33P]gamma-ATP after 15 mins by microbeta counting method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 410.43, ALogP 5.41, HBA 4, HBD 0, PSA 72.68, QED 0.33
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)Cc1c(C)[nH]c2ccncc12
InChIKey: LJSJOUWTMLTJHX-UHFFFAOYSA-N
Target: Kallikrein-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92876
Assay: Inhibition of His-6-tagged human KLK6 R74G/R76Q/N132Q mutant expressed in Escherichia coli DH10 pre-incubated for 30 mins before N-Boc-FSR-AMC substrate addition and measured after 30 mins
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 417.47, ALogP 3.4, HBA 6, HBD 2, PSA 101.9, QED 0.47
Compound (SMILES): CN1CCN(c2nc(NCc3nc4cc(Cl)c(Cl)cc4[nH]3)c3ncn(-c4cccnc4)c3n2)CC1
InChIKey: JSQOVEWSAMZZRI-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CK1delta expressed in baculovirus in Sf9 insect cells using ULight-Topo-IIa(Thr1342) peptide as substrate after 10 mins by TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 509.41, ALogP 3.76, HBA 9, HBD 2, PSA 103.68, QED 0.37
Compound (SMILES): Fc1ccccc1COc1cccc2onc(Nc3cccnc3)c12
InChIKey: HVPXHROZWWLYCS-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHU3
Assay: Inhibition of human SMS2 using C6-NBD-ceramide and DMPC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by HPLC analysis
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 335.34, ALogP 4.68, HBA 5, HBD 1, PSA 60.18, QED 0.57
Compound (SMILES): C=C(C)C(O)Cc1c(O)c(C/C=C(\C)CCC=C(C)C)c2oc3ccc(O)cc3c(=O)c2c1O
InChIKey: SQNDEVMAMLNSGV-RQZCQDPDSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B (1 to 322 residues) expressed in Escherichia coli using P-NPP as substrate after 10 mins by spectrophotometry
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 464.56, ALogP 5.78, HBA 6, HBD 4, PSA 111.13, QED 0.25
Compound (SMILES): Fc1cccc(-c2ccccc2N2CCN(CCc3ccc(Cl)c(Cl)c3)CC2)c1
InChIKey: SIDUMJIYERWYFM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of SERT in rat brain synaptosomes assessed as reduction in [3H]-5-HT uptake measured after 15 mins by scintillation counting method
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 429.37, ALogP 6.16, HBA 2, HBD 0, PSA 6.48, QED 0.48
Compound (SMILES): CCc1ccc(-c2cc(NCC3C4CCC3CN(C)C4)c3cc(OC)c(OCCCN4CCCC4)cc3n2)o1
InChIKey: JWHZKAWJXRZCOW-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a using biotinylated-H3K9 peptide as substrate after 1 hr in presence of SAM by TR-FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 532.73, ALogP 5.93, HBA 7, HBD 1, PSA 63, QED 0.31
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(Nc3nccc(-c4cccc(OC(C)C)c4F)n3)cc2)c1C
InChIKey: HTWRNSUAXNIUCQ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of N-terminal GST-HIS6 fusion protein tagged human full length CDK9 (M1 to F372 residues)/N-terminal GST-HIS6 fusion protein tagged human Cyclin-T1 (M1 to K726 residues) expressed in Sf9 cells at 10 uM using TAMRA-Rbtide substrate and ATP incubated for 1 hr by fluorescent polarization assay
Measurement: IC50 = 458 nM (pChEMBL 6.340000152587891)
Descriptors: MW 497.55, ALogP 5.22, HBA 8, HBD 2, PSA 119.24, QED 0.34
Compound (SMILES): Cl.NCc1ccc(OCc2ccccc2C(F)(F)F)cc1
InChIKey: DOMLNJAFNUROMW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by amplex red reagent based spectrophotometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 281.28, ALogP 3.74, HBA 2, HBD 1, PSA 35.25, QED 0.93
Compound (SMILES): O=C(c1cc2ccccc2o1)[C@@H](O)c1nc2ccccc2s1
InChIKey: ZTMWZSCOTHDGSH-MRXNPFEDSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of recombinant human APE1 using 5'-F-GCCCCCXGGGGACGTACGATATCCCGCTCC-3' as substrate preincubated for 10 mins followed by substrate addition measured at 5 mins intervals for 30 mins by fluorescence-based assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 309.35, ALogP 3.96, HBA 5, HBD 1, PSA 63.33, QED 0.58
Compound (SMILES): CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OCc2cn(-c3ccc(S(=O)(=O)Nc4nc(C)cc(C)n4)cc3)nn2)[C@H]1O
InChIKey: PVRTUYMEJWVGDV-VIYGXFRKSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to recombinant human galectin-3 expressed in Escherichia coli BL21 after 3 hrs
Measurement: EC50 = 67700 nM (pChEMBL 4.170000076293945)
Descriptors: MW 536.57, ALogP -0.55, HBA 13, HBD 4, PSA 191.04, QED 0.27
Compound (SMILES): CNC(=O)c1cc(-c2ccnc(C(=O)NCc3cccc(-n4cccn4)c3)c2)ccc1Cl
InChIKey: JLPIMQVLIVDWEA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of PI4K3beta in human PBMC assessed as reduction in mitomycin-C treated human RPMI1788 cells-stimulated lymphocyte proliferation by measuring reduction in [3H]thymidine incorporation preincubated for 5 days followed by [3H]thymidine addition measured after 18 hrs by liquid scintillation counting method
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 445.91, ALogP 3.88, HBA 5, HBD 2, PSA 88.91, QED 0.47
Compound (SMILES): CCc1cccc(-c2c(F)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)CC3CCNCC3)C2)c1
InChIKey: WBSHAODYCYXPAY-PSPFREQMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of trypsin-activated recombinant human Fc-tagged renin expressed in BacMam virus infected HEK-F cells using Arg-Glu-Lys(5-Fam)-Ile-His-Pro-Phe-His-Leu-Val-IleHis-Thr-Lys(5,6 Tamra)-Arg-CONH2 as substrate measured after 2 hrs
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 553.72, ALogP 5.01, HBA 5, HBD 3, PSA 90.9, QED 0.36
Compound (SMILES): COC1CNC(=O)N(CC(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)C1
InChIKey: KNJPHYCUACQSBX-UHFFFAOYSA-N
Target: CRY2/PER2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O15055
Assay: Modulation activity at CRY2/PER2 in human U2OS cells harboring per2-dLuc assessed as activation of per2 activity measured every 100 mins for 5 days by luciferase reporter gene assay
Measurement: EC50 = 1121 nM (pChEMBL 5.949999809265137)
Descriptors: MW 389.4, ALogP 2.47, HBA 4, HBD 2, PSA 66.73, QED 0.7
Compound (SMILES): COc1ccccc1NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@]1(C)CCC[C@]2(C)c3cc(S(=O)(=O)O)c(C(C)C)cc3CC[C@@H]12
InChIKey: IJRJNQQXPBDIJN-YTDHJKHMSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of recombinant human MMP3 (Tyr18 to Cys477 residues) expressed in mouse myeloma cells using Mca-Pro-LeuGly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 52800 nM (pChEMBL 4.28000020980835)
Descriptors: MW 632.82, ALogP 6.44, HBA 5, HBD 3, PSA 121.8, QED 0.23
Compound (SMILES): CCc1ccc(CC[C@H]([C@H](C)O)n2cnc3c(N)ncnc32)s1
InChIKey: CZAJKNGMKBXAJT-GXFFZTMASA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition of bovine adenosine deaminase pre-incubated for 5 mins before adenosine addition
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 331.45, ALogP 2.59, HBA 7, HBD 2, PSA 89.85, QED 0.72
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)NC3(CC(=O)NO)CN(C(=O)OC(C)C)C3)cc2)c2ccccc2n1
InChIKey: HSTAPJPRFYDYRF-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE in human PBMC assessed as reduction in LPS-induced TNFalpha production incubated overnight by HTRF assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 542.61, ALogP 2.9, HBA 8, HBD 3, PSA 147.16, QED 0.28
Compound (SMILES): COc1ccccc1NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@]1(C)CCC[C@]2(C)c3cc(S(=O)(=O)N[C@H](Cc4ccccc4)C(=O)Nc4ccccc4OC)c(C(C)C)cc3CC[C@@H]12
InChIKey: JIJVWCYWVTUNJB-SVMHEUKPSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of recombinant human MMP3 (Tyr18 to Cys477 residues) expressed in mouse myeloma cells using Mca-Pro-LeuGly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 30200 nM (pChEMBL 4.519999980926514)
Descriptors: MW 885.14, ALogP 8.73, HBA 7, HBD 4, PSA 151.93, QED 0.08
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2[C@H]1CC[C@H](N2CCC[C@@H]2C(=O)O)CC1
InChIKey: DORRCVAXQFZOLU-DNRQZRRGSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of recombinant human HCK SH3-SH2-KD (75 to 526 residues) after 20 mins by mobility shift assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 497.6, ALogP 5.51, HBA 7, HBD 2, PSA 106.5, QED 0.36
Compound (SMILES): N#Cc1ccnc(N2CCC[C@H]2C(=O)N(c2cccc(F)c2)[C@@]2(C(=O)NC3CC(F)(F)C3)CCc3ccccc32)c1
InChIKey: BRJOIXABPHGLJY-HVNZXBJASA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate as substrate after 60 mins by resazurin dye based fluorescence assay
Measurement: IC50 = 635 nM (pChEMBL 6.199999809265137)
Descriptors: MW 559.59, ALogP 4.85, HBA 5, HBD 1, PSA 89.33, QED 0.47
Compound (SMILES): Cc1nc(N)c2cnn(C3CCN(Cc4ccc(S(=O)(=O)F)cc4)CC3)c2n1
InChIKey: OLUFQLZXUKQCST-UHFFFAOYSA-N
Target: Calmodulin-sensitive adenylate cyclase (SINGLE PROTEIN), Bacillus anthracis
UniProt: P40136
Assay: Inactivation of Bacillus anthracis edema factor in presence of CaM incubated for 10 to 240 mins by EnzChek pyrophosphate assay
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 404.47, ALogP 2.21, HBA 8, HBD 1, PSA 107, QED 0.66
Compound (SMILES): CC(C)CCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CN)C(=O)N[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1c1nc(-c2ccccc2)cn1CC1CCCCC1)C(C)C
InChIKey: VDSRTRLFYMNHAU-XTJUCFOSSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Binding affinity to DOT1L (unknown origin) assessed as inhibition constant
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 829.14, ALogP 5.87, HBA 8, HBD 4, PSA 171.76, QED 0.15
Compound (SMILES): O=C(c1c(F)ccc(NS(=O)(=O)N2CC[C@H](F)C2)c1F)c1c[nH]c2ncc(-c3cnc(C4CC4)nc3)cc12
InChIKey: YYACLQUDUDXAPA-INIZCTEOSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant in human A375 cells assessed as reduction in ERK phosphorylation by AlphaScreen assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 542.54, ALogP 4.11, HBA 6, HBD 2, PSA 120.94, QED 0.34
Compound (SMILES): CCOc1ccc(-c2nn(-c3ccc(Cl)cc3)cc2/C=C2/SC(=O)NC2=O)cc1
InChIKey: RWZAEYLJHKTZIS-WOJGMQOQSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES1 expressed in 293 cell microsomes preincubated for 15 mins followed by PGH2 substrate addition measured after 3 secs by enzyme immunoassay
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 425.9, ALogP 4.92, HBA 6, HBD 1, PSA 73.22, QED 0.59
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(F)c(OC2OCCNC2c2ccc3c(c2)OCO3)cc1F
InChIKey: KLBIRORQDBTLSE-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at recombinant human Nav1.7 expressed in HEK293 cells assessed as reduction in channel current at -60 mV holding potential after 600 secs by barracuda automated electrophysiology method
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 498.49, ALogP 2.41, HBA 10, HBD 2, PSA 120.9, QED 0.53