lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H]1CSSC(C)(C)[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc([N+](=O)[O-])cc2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: SZGLMVYFBLRPOB-QFNGMZDJSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of anti-CXCR4 PE antibody clone 12G5 binding to CXCR4 in human CCRF-CEM cells preincubated for 30 mins followed by anti-CXCR4 PE antibody clone 12G5 addition measured after 30 mins by flow cytometric method
Measurement: IC50 = 3690 nM (pChEMBL 5.429999828338623)
Descriptors: MW 1015.19
Compound (SMILES): Nc1ncc(-c2ccc(C3(c4noc(N5CCCCC5)n4)CCC3)cc2)cn1
InChIKey: ZGYKDZRNHTZJKX-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]-L-691831 from human FLAP expressed in Sf9 cell membranes after 2 hrs by Topcount method
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 376.46, ALogP 3.57, HBA 7, HBD 1, PSA 93.96, QED 0.74
Compound (SMILES): CCC(C)[C@H]1CNC(=N)N1CCc1cccnc1
InChIKey: XALZLQWBCKCGBZ-GLGOKHISSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK cell membranes after 2 hrs
Measurement: Ki = 18107 nM (pChEMBL 4.739999771118164)
Descriptors: MW 246.36, ALogP 1.88, HBA 2, HBD 2, PSA 52.01, QED 0.83
Compound (SMILES): NS(=O)(=O)c1nnc(/N=C/c2ccc(/C=N/c3nnc(S(N)(=O)=O)s3)o2)s1
InChIKey: AIKDTGLXMHXRBM-NPJRDEIVSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 10 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 73.3 nM (pChEMBL 7.130000114440918)
Descriptors: MW 448.49, ALogP -0.22, HBA 13, HBD 2, PSA 209.74, QED 0.48
Compound (SMILES): COc1ccccc1/C=C/c1ccc2nc(N)nc(N)c2n1
InChIKey: QSIRIZNSBIJRBD-VOTSOKGWSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human DHFR using dihydrofolate as substrate after 15 mins in presence of NADPH
Measurement: IC50 = 3610 nM (pChEMBL 5.440000057220459)
Descriptors: MW 293.33, ALogP 2.37, HBA 6, HBD 2, PSA 99.94, QED 0.77
Compound (SMILES): CCCCNc1nc(N)nc(C)c1CCCCO
InChIKey: TWXDNVYKWGTDNY-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells co-expressing secreted alkaline phosphatase assessed as induction of NF-kappaB/AP-1 promoter activity by measuring increase in secreted alkaline phosphatase level by spectrophotometric method
Measurement: EC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 252.36, ALogP 1.89, HBA 5, HBD 3, PSA 84.06, QED 0.62
Compound (SMILES): CSCC[C@@H](CC(=O)O)NC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: OUABKDNSPITOPJ-SJEVPFIASA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q03145
Assay: Displacement of biotinylated ephrin-A1-Fc from recombinant mouse EphA2 receptor preincubated for 1 hr followed by biotinylated ephrin-A1-Fc addition measured after 4 hrs by ELISA method
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 521.81, ALogP 6.14, HBA 4, HBD 3, PSA 86.63, QED 0.32
Compound (SMILES): CS(=O)(=O)c1nc(-c2ccc(=O)n(Cc3cccc(C#N)c3)c2)cc(C(F)(F)F)n1
InChIKey: RCZSVKJJLJDCQX-UHFFFAOYSA-N
Target: Succinate dehydrogenase [ubiquinone] iron-sulfur subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P21912
Assay: Inhibition of SDHB in human U2OS cells over-expressing Bim assessed as inhibition of apoptosis preincubated for 1 hr followed by doxycyclin addition to induce Bim protein expression measured after 24 hrs by Cell Titer-Glo assay
Measurement: EC50 = 4060 nM (pChEMBL 5.389999866485596)
Descriptors: MW 434.4, ALogP 2.65, HBA 7, HBD 0, PSA 105.71, QED 0.58
Compound (SMILES): C[C@@H]1c2nnn(-c3cnccn3)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl
InChIKey: DUWZDSOVDZWSMF-SNVBAGLBSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at recombinant human P2X7 receptor expressed in 1321N1 cells measured after 30 mins by fluorescence based calcium flux assay
Measurement: IC50 = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 422.8, ALogP 3.49, HBA 6, HBD 0, PSA 76.8, QED 0.63
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: FMMXTAQMJSANQF-YCTCJDRNSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity against bradykinin B1 receptor in human HeLa cells assessed as inhibition of Des-Arg9-BK-induced increase in intracellular Ca2+ level by Fluro-4 direct calcium dye based fluorescence assay
Measurement: IC50 = 4040 nM (pChEMBL 5.389999866485596)
Descriptors: MW 1757.08
Compound (SMILES): CCc1nc2ccc(N3CCN(Cc4ncon4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1
InChIKey: QDBOUKWVJFPGGY-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Biochemical Assay: TABLE VI: (UniProtKB/SwissProt Sequence ref Q13822) biochemical assay using the fluorogenic autotaxin substrate FS-3 as substrate. FS-3 is a doubly labeled analog of LPC wherein the fluorophore is quenched through intramolecular energy transfer. Without hENPP2, the emission of the probe is quenched. If the substrate is hydrolyzed by hENPP2, the emission of the probe is not quenched anymore resulting in a fluorescence increase. Inhibition of hENPP2 by compounds will result in a decrease of the signal.10 μL of a dilution series of compound, starting from 20 μM highest concentration, 1/5 dilution, is added to the wells. hENPP2 is used at a final concentration of 0.4 μg/mL or 0.64 μg/mL (it will be appreciated by the skilled person that the potency read out is independent of the enzyme concentration). The enzyme is diluted in 50 mM Tris-HCl pH 8.0, 250 mM NaCl, 5 mM KCl, 1 mM MgCl2, 1 mM CaCl2, 0.1% fatty acid free BSA in a total volume of 20 μL. Enzyme mixture is added to compounds and the resulting mixture is incubated for 30 min at room temperature under shaking. The reaction is started by the addition of 20 μL of 0.75 μM FS-3 diluted in the same buffer as described above and the mixture is incubated at 30° C. for 30 min. Fluorescence is read on the Envision (Excitation 485 nm, emission 520 nM).
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 518.62, ALogP 4.63, HBA 10, HBD 0, PSA 78.83, QED 0.31
Compound (SMILES): COCCN1CCc2[nH]c(-c3ccnc(Nc4ccnn4C)n3)cc2C1=O
InChIKey: HKLUILZKCLFHGM-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.41, ALogP 1.59, HBA 7, HBD 2, PSA 100.96, QED 0.69
Compound (SMILES): COC(=O)CCN1CCN(c2ccc3c(c2)[C@H]2C[C@H]3CCN2C(=O)OCc2ccccc2)CC1
InChIKey: LAVQACXXVUWGDP-PXDATVDWSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from guinea pig brain sigma1 receptor by PDSP assay
Measurement: Ki = 2145.3 nM (pChEMBL 5.670000076293945)
Descriptors: MW 463.58, ALogP 3.94, HBA 6, HBD 0, PSA 62.32, QED 0.6
Compound (SMILES): CC(=O)N1CCN(c2cc(-c3cc(Cl)c4c(N)ncnn34)ccc2C#N)C(=O)C1(C)C
InChIKey: XHYZQSCPMBJYIL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate after 3 hrs by ADP-Glo assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 437.89, ALogP 2.48, HBA 7, HBD 1, PSA 120.62, QED 0.66
Compound (SMILES): O=C1/C(=C\c2cccc(OCc3ccccc3)c2)C(C(F)(F)F)=NN1c1ccccc1
InChIKey: RKYTYINORAMZFG-QNGOZBTKSA-N
Target: LgtC (SINGLE PROTEIN), Neisseria meningitidis
UniProt: Q93EK7
Assay: Inhibition of recombinant Neisseria meningitidis glycosyltransferase LgtC using UDP-Gal/lactose as substrate preincubated for 30 mins with UDP-Gal followed by lactose addition measured after 20 mins in presence of MnCl2 and calf intestinal phosphatase by malachite green dye based enzyme-coupled colorimetric assay relative to control
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 422.41, ALogP 5.61, HBA 3, HBD 0, PSA 41.9, QED 0.5
Compound (SMILES): CCOc1cccc(CC[N+](C)(C)C)c1.O=C[O-]
InChIKey: XACHRNHFPGETBF-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methyl-scopolamine bromide from human recombinant muscarinic M1 receptor expressed in HEK293T cell membranes after 1 hr by liquid scintillation counting method
Measurement: Ki = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 208.32, ALogP 2.33, HBA 1, HBD 0, PSA 9.23, QED 0.67
Compound (SMILES): N#CC1(c2cccc(Cl)c2)CCN(c2ccc(-c3nc(CO)no3)nn2)CC1
InChIKey: BFQNFJQWWXUWGB-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Displacement of (5-(6-(10H-spiro(1-benzofuran-3,30-pyrrolidin)-10-yl)pyridazin-3-yl)-1,2,4-oxadiazol-3-yl)[3H2]methanol from SCD1 in human liver microsomes after 120 mins TopCount liquid scintillation counting method
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 396.84, ALogP 2.73, HBA 8, HBD 1, PSA 111.96, QED 0.72
Compound (SMILES): Cc1ccc2ncc(C#N)c(N3CCC(Oc4ccc(C)nc4)CC3)c2c1
InChIKey: WPUOMORMXSFROV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 3018 nM (pChEMBL 5.519999980926514)
Descriptors: MW 358.44, ALogP 4.17, HBA 5, HBD 0, PSA 62.04, QED 0.7
Compound (SMILES): CC(C)c1cc(COc2cc(C(=O)N3CCC[C@@H](N)C3)nn2-c2ccc(C#N)cc2)on1
InChIKey: BJSRQDGDIQBTCP-QGZVFWFLSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Reversible inhibition of human recombinant N-terminal truncated LSD1 (151 to 852 residues) expressed in Escherichia coli by SPR analysis
Measurement: Kd = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 434.5, ALogP 3, HBA 8, HBD 1, PSA 123.2, QED 0.63
Compound (SMILES): CCOC(=O)C1=C(CN2CC(C)(C)OC[C@H]2C(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Br
InChIKey: FUYCYUFNABDHQB-HKUYNNGSSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells at -80 mV holding potential by manual-patch-clamp electrophysiology assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 581.46, ALogP 3.52, HBA 9, HBD 2, PSA 113.35, QED 0.48
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCN(c3cccc4sccc34)CC1)CCC=C2.Cl
InChIKey: ZUPJZYNGLKKNEJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor (unknown origin) after 60 mins by Ultra lance cAMP assay
Measurement: IC50 = 9.44 nM (pChEMBL 8.029999732971191)
Descriptors: MW 406.56, ALogP 3.55, HBA 6, HBD 0, PSA 41.37, QED 0.66
Compound (SMILES): CC(C)C[C@@H](C=O)NC(=O)c1cc(Cl)ccc1OCc1ccccc1
InChIKey: GGGXYEDYGOJXQV-KRWDZBQOSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of 26S proteasome beta 5 subunit in human U266 cells using Suc-LLVY-aminoluciferin as substrate after 1 hr by Proteosome-Glo luminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 359.85, ALogP 4.26, HBA 3, HBD 1, PSA 55.4, QED 0.72
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1ccccn1
InChIKey: ZGILJALUHGUACQ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT V559D/T670I double mutant (unknown origin) using biotinylated poly-Glu-Tyr as substrate preincubated for 30 mins followed by substrate addition in presence of ATP by TR-FRET assay
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 492.55, ALogP 4.81, HBA 4, HBD 1, PSA 48.47, QED 0.53
Compound (SMILES): C[C@H]1[C@H](NC(=O)OCCCCC2CCCCC2)C(=O)N1Oc1ccc(-c2ccccc2)cc1
InChIKey: UYEXDYWKQBGWOY-CPJSRVTESA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of recombinant human spleen NAAA expressed in HEK293 cells using PAMCA as substrate preincubated for 10 mins followed by substrate addition measured after 50 mins by fluorescence assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 450.58, ALogP 5.72, HBA 4, HBD 1, PSA 67.87, QED 0.39
Compound (SMILES): Cc1cc(COc2cc(C(=O)N3CC[C@H](N)C3)nn2-c2ccc(C#N)cc2)on1
InChIKey: XQFOPSURNDIXFL-HNNXBMFYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Reversible inhibition of human recombinant N-terminal truncated LSD1 (151 to 852 residues) expressed in Escherichia coli by SPR analysis
Measurement: Kd = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 392.42, ALogP 1.79, HBA 8, HBD 1, PSA 123.2, QED 0.7
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: BNEQXWPPPCRXNW-QPLNMOKZSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human V1a receptor expressed in CHO cells assessed as calcium mobilization measured after 30 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 1006.22
Compound (SMILES): Cc1ccc2oc(=O)c(C(=O)Nc3cccc(O)c3)cc2c1
InChIKey: GEYFJJNBFTTWCR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAOB expressed in baculovirus infected BTI-TN-5B1- 4 cells using p-tyramine as substrate assessed as decrease in H2O2 production after 15 mins by amplex red-based fluorescence assay
Measurement: IC50 = 45.4 nM (pChEMBL 7.340000152587891)
Descriptors: MW 295.29, ALogP 3.06, HBA 4, HBD 2, PSA 79.54, QED 0.71
Compound (SMILES): CCc1cc(-c2ccc(F)cc2)c(C2CC2)cc1CN1CC2(CC(N3CCC(C)(C(=O)O)CC3)=NO2)C1
InChIKey: OMOIAWJJTSOFKJ-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O08858
Assay: Antagonist activity at mouse SSTR5 expressed in CHO cells assessed as inhibition of SST14-induced forskolin-stimulated intracellular cAMP level incubated for 15 mins followed by forskolin stimulation for 30 mins by HTRF assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 505.63, ALogP 5.41, HBA 5, HBD 1, PSA 65.37, QED 0.57
Compound (SMILES): Nc1nc(O[C@H](c2ccc(-c3ccc4ncc(F)cc4c3)cc2)C(F)(F)F)cc(N2CCC3(CC2)CN[C@H](C(=O)O)C3)n1
InChIKey: FZYOTLRYDMJZBX-JYFHCDHNSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 596.59, ALogP 5.13, HBA 8, HBD 3, PSA 126.49, QED 0.26
Compound (SMILES): CCOC(=O)[C@@]12CCCCC/C=C\1N(Cc1cccc3ccccc13)C(=O)[C@H]2CC(=O)N1CCN(C(=O)c2ccco2)CC1
InChIKey: FDSBKDBYCLRKTL-AGCJQPHOSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Non-competitive inhibition of GLUT1-mediated facilitative uptake of [3H]-2-deoxy-D-glucose in human erythrocyte membranes
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 597.71, ALogP 5.16, HBA 6, HBD 0, PSA 100.37, QED 0.35
Compound (SMILES): N#Cc1c(N=Cc2cccnc2)c(C(=O)Nc2ccc(Cl)cc2)n2c1CCC2
InChIKey: GEHHXAYNLIDWML-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as reduction in PGH2 formation by measuring PGF2alpha by colorimetric assay
Measurement: IC50 = 5780 nM (pChEMBL 5.239999771118164)
Descriptors: MW 389.85, ALogP 4.36, HBA 5, HBD 1, PSA 83.07, QED 0.67
Compound (SMILES): CCn1c(C(=O)NCCCN(C)C)ccc1C(CC)(CC)c1ccc(OCCC(O)(CC)CC)c(C)c1
InChIKey: MJKTVUBTQQDQCR-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at VDR in human HL60 cells assessed as induction of cell differentiation after 96 hrs by NBT assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 513.77, ALogP 5.92, HBA 5, HBD 2, PSA 66.73, QED 0.27
Compound (SMILES): C[C@@H](N[C@H]1CCN(c2ccc(C(=O)NC(CO)(CO)CO)cc2)C1)c1cccc2ccccc12
InChIKey: CFMWTEJRQXWYKT-KNQAVFIVSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Agonist activity at human CaSR expressed in HEK293 cells assessed as increase in intracellular calcium mobilization by fluo-4AM dye based FLIPR assay
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 463.58, ALogP 2.21, HBA 6, HBD 5, PSA 105.06, QED 0.33
Compound (SMILES): O=S(=O)(Nc1ccncn1)c1cc(Cl)c(NCC23CCCN2CCC3)cc1F
InChIKey: IATOIMGOUCQDRU-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of 50% inactivated human Nav1.5alpha expressed in HEK293 cells at holding potential of -60 mV incubated for 5 mins measured at 10 secs interval by PatchXpress electrophysiology assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 425.92, ALogP 3.11, HBA 6, HBD 2, PSA 87.22, QED 0.74
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1Cl)c1nc2cccc(Cl)c2c(=O)n1-c1cc[nH]n1
InChIKey: JSEUAWBEBRLEJF-ZETCQYMHSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human full length PI3K p110alpha/p85 alpha using PIP2/ATP as substrate after 30 mins by TR-FRET assay
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 432.28, ALogP 2.54, HBA 9, HBD 4, PSA 153.42, QED 0.38
Compound (SMILES): Cc1cc([C@H]2CN(Cc3c(C)cccc3F)C[C@@H]2N(C)C)ccc1C(=O)NCCC1CCCN1C
InChIKey: FDYMKJGORWBLGZ-ZRLNXTAHSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of pyrrolidine inhibitor-based oregon-green probe binding to GST-tagged EED (unknown origin) after 1 hr by assay explorer integrated LanthaScreen TR-FRET assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 480.67, ALogP 4.19, HBA 4, HBD 1, PSA 38.82, QED 0.62
Compound (SMILES): c1ccc2c(c1)CN[C@@H](CN(CCCCNCC1CCOCC1)[C@H]1CCCc3cccnc31)C2
InChIKey: UWRHBQJVXGUUAS-IZLXSDGUSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at human CXCR4 in CCRF-CEM cells assessed as decrease in SDF-1alpha stimulated Ca2+ flux preincubated for 25 mins followed by SDF-1alpha addition measured for 90 secs by calcium dye-based fluorescence assay
Measurement: IC50 = 52.9 nM (pChEMBL 7.28000020980835)
Descriptors: MW 462.68, ALogP 4.27, HBA 5, HBD 2, PSA 49.42, QED 0.52
Compound (SMILES): CC(C)c1ccc2cc(C(=O)O)n(C)c2c1
InChIKey: RPRKRYBBKJKTRS-UHFFFAOYSA-N
Target: Eukaryotic initiation factor 4A-III (SINGLE PROTEIN), Homo sapiens
UniProt: P38919
Assay: Inhibition of MLN51-induced full length recombinant human N-terminal His6/SUMO-tagged eIF4A3 RNA dependent ATPase activity expressed in Escherichia coli BL21(DE3) using 60 ug/ml single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 217.27, ALogP 3, HBA 2, HBD 1, PSA 42.23, QED 0.84
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(N)=O
InChIKey: SYLVGCUVNFAQGW-FBBJYXRJSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells assessed as induction of cAMP accumulation after 2 hrs by alpha screen assay
Measurement: EC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 870.79, ALogP 2.92, HBA 6, HBD 7, PSA 212.6, QED 0.04
Compound (SMILES): Cn1c(C(=O)Nc2ccccc2OCC2CCN(CC3CCNCC3)CC2)cc2sccc21
InChIKey: ILTIJVZNOCXXGD-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using [Lys(Me1)4]-Histone H3 (1 to 21 residues)-GGK(biotin) as substrate incubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 466.65, ALogP 4.58, HBA 6, HBD 2, PSA 58.53, QED 0.54
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCN(c3nsc4ccccc34)CC1)CCCC2F
InChIKey: KQBMPESAVRFKMZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at 5-HT1A receptor (unknown origin) after 60 mins by Ultra lance cAMP assay
Measurement: EC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 427.55, ALogP 3.33, HBA 7, HBD 0, PSA 54.26, QED 0.64
Compound (SMILES): CC1(c2ccc(CCC(=O)O)cc2)c2ccc(O)cc2CCN1c1ccc(F)cc1
InChIKey: OUDAHHPZBOGICF-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha in human MCF7 cells assessed as inhibition of estrogen-induced transcription preincubated overnight followed by estrogen addition measured after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 405.47, ALogP 4.87, HBA 3, HBD 2, PSA 60.77, QED 0.64
Compound (SMILES): COc1ccc(Nc2nnc(SCc3c(F)cccc3F)n2-c2ccc(F)cc2)cc1OC
InChIKey: ABQUGNJECWNJQN-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 transfected in HEK293 cells assessed as cAMP accumulation after overnight incubation by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 472.49, ALogP 5.74, HBA 7, HBD 1, PSA 61.2, QED 0.33
Compound (SMILES): Cc1cn(C2CCN(Cc3cccc(Oc4ccccc4)c3)CC2)c(=O)[nH]c1=O
InChIKey: BIVAOTFPNQVBDM-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv TMPK expressed in Escherichia coli by coupled enzyme based spectrophotometric analysis
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 391.47, ALogP 3.47, HBA 5, HBD 1, PSA 67.33, QED 0.72
Compound (SMILES): O=[N+]([O-])c1ccc(Nc2ccc(Br)cc2)c2nonc12
InChIKey: ZEJBYFGPGCVHTI-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in bacterial expression system using L-Tryptophan as substrate after 25 mins in absence of GSH and presence of tween20 by fluorescence assay
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 335.12, ALogP 3.64, HBA 6, HBD 1, PSA 94.09, QED 0.58
Compound (SMILES): C=CCc1cc(OC)c(O[C@@H](C)[C@@H](OCC)c2ccc(O)c(OC)c2)c(OC)c1
InChIKey: CKFHKAAQJAGUBZ-OYHNWAKOSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Agonist activity at full length recombinant human TRPM8 expressed in HEK293 cells assessed as increase in intracellular Ca2+ level pre-incubated for 5 mins by Fluo4-AM dye-based fluorescence assay
Measurement: EC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 402.49, ALogP 4.69, HBA 6, HBD 1, PSA 66.38, QED 0.55
Compound (SMILES): COc1ccc(-c2c(OCc3ccccn3)ccc3c(=O)nc(N4CCOCC4)oc23)cc1
InChIKey: GRLHVEYFWIVKKJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of wild type PI3K-delta (unknown origin) assessed as decrease in ATP consumption using phosphotidylinositol bisphosphate and ATP measured after 60 mins by Kinase-Glo reagent based luminescence assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 445.48, ALogP 3.67, HBA 8, HBD 0, PSA 86.92, QED 0.44
Compound (SMILES): CCc1nc(N)cc(C)c1-c1cc(F)cc2c(C)c[nH]c12
InChIKey: MMQLUNQOUUGPCS-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using 5-FAM/QXL 520 as substrate pretreated for 30 mins followed by substrate addition measured at 1 min interval for 15 mins by FRET assay
Measurement: IC50 = 8260 nM (pChEMBL 5.079999923706055)
Descriptors: MW 283.35, ALogP 4.13, HBA 2, HBD 2, PSA 54.7, QED 0.74
Compound (SMILES): CCCc1onc(-c2ccc(Cl)cc2)c1COc1ccc(CCC(=O)O)c(C)c1C
InChIKey: YLACRZYZTBLINO-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 short splice variant expressed in HEK293 cells assessed as increase in intracellular calcium flux by Fluo-4 NW dye based FLIPR assay
Measurement: EC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 427.93, ALogP 6.16, HBA 4, HBD 1, PSA 72.56, QED 0.44
Compound (SMILES): N=C(N)N1CCC(C23CC4CC(CC(C4)C2)C3)CC1
InChIKey: SSQDLYPIWFQMPM-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus (A/Udorn/307/1972(H3N2))
UniProt: P0DOF8
Assay: Inhibition of Influenza A virus A/Udorn/72 wild-type M2 proton channel expressed in Xenopus laevis oocytes at pH 5.5 after 2 mins at -20 mV holding potential by two-electrode voltage clamp assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 261.41, ALogP 2.81, HBA 1, HBD 2, PSA 53.11, QED 0.56
Compound (SMILES): CCCSc1nc(Sc2ccccn2)c2nnn(CC(C)C)c2n1
InChIKey: OZTNHXSFWOMOFC-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of full length recombinant LSD1 (unknown origin) expressed in Escherichia coli BL21(DE) using H3K4me2 as substrate by fluorescence assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 360.51, ALogP 3.93, HBA 8, HBD 0, PSA 69.38, QED 0.36
Compound (SMILES): O=C(O)CCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccccc1
InChIKey: KWWUGVCSFKNBOZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human GAL4-fused PPARalpha LBD expressed in African green monkey COS7 cells co-expressing 5Gal4 pGL3 TK Luc after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 363.82, ALogP 3.55, HBA 4, HBD 1, PSA 76.37, QED 0.75
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCC2CCCC3(C2)OCCO3)cc1F
InChIKey: KMTIXSIYMVUSCD-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 461.97, ALogP 4.08, HBA 7, HBD 2, PSA 89.55, QED 0.67
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NCc2ccc(SC(F)(F)F)cc2)cc1
InChIKey: MFYGHPJRKUWMLB-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of human FXR expressed in human HeLa cells co-expressing BSEP after 24 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 367.44, ALogP 5.53, HBA 2, HBD 1, PSA 29.1, QED 0.72
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@@H](N)CC2CCC2)[C@@H](O)[C@H]1O
InChIKey: YSZDHMTXZIMIIL-UOYPZJKHSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of EHMT1 (unknown origin) preincubated for 5 mins followed by SAM and biotinylated H3K9 peptide addition measured after 120 mins by HTRF assay
Measurement: IC50 = 47700 nM (pChEMBL 4.320000171661377)
Descriptors: MW 348.41, ALogP -0.06, HBA 9, HBD 4, PSA 145.33, QED 0.59
Compound (SMILES): Cc1ccccc1/C=C/CN(C)Cc1ccc2c(c1)OCCC2.Cl
InChIKey: VXLMPVNTSLDJBT-SZKNIZGXSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 307.44, ALogP 4.47, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): O=S(=O)(Nc1cscn1)c1cc(Cl)c(OCC2NCCC=C2c2ccccc2)cc1F
InChIKey: ZMIJNJJKXQBRGJ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in CHO-K1 cells at -120 mV holding potential incubated over 5 mins measured at 15 secs interval by Qpatch clamp assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 479.99, ALogP 4.56, HBA 6, HBD 2, PSA 80.32, QED 0.52
Compound (SMILES): [O-][S+](Cc1cccs1)C(c1ccccc1)c1ccc(Br)cc1
InChIKey: HPPPHPZJRWQZID-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of re-uptake of [3H]-dopamine at human DAT expressed in HEK293 cells preincubated for 5 mins followed by [3H]-dopamine addition measured after 1 min by liquid scintillation counting
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 391.36, ALogP 5.55, HBA 2, HBD 0, PSA 23.06, QED 0.52
Compound (SMILES): COc1ccc(CCc2cc3nc(-c4c(C)noc4C)ccc3n2CCN2CCOCC2)cc1
InChIKey: HHMYGKFULLRKST-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of CREBBP (unknown origin) by FRET assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 460.58, ALogP 4.43, HBA 7, HBD 0, PSA 65.55, QED 0.39
Compound (SMILES): CN(C/C=C/c1ccc(Cl)cc1Cl)Cc1cccc2cc[nH]c12.Cl
InChIKey: QEOOJJYQBLFXKE-ZIKNSQGESA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric method-based pigment inhibition assay
Measurement: IC50 = 279.6 nM (pChEMBL 6.550000190734863)
Descriptors: MW 345.27, ALogP 5.62, HBA 1, HBD 1, PSA 19.03, QED 0.64
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(N[C@@H](CO)c4ccccc4)cnc3-c3cc(F)c(F)cc3O)cc12
InChIKey: CNKVGRHQVUWEFQ-VWLOTQADSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of recombinant human FGFR2 using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 472.5, ALogP 5.73, HBA 5, HBD 4, PSA 94.06, QED 0.25
Compound (SMILES): O=[N+]([O-])c1ccc(COc2cc3c(cc2OCc2ccc([N+](=O)[O-])cc2)OC2(C=C3)CCOCC2)cc1
InChIKey: LHTNFHWDTHQECR-UHFFFAOYSA-N
Target: Toll-like receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15455
Assay: Agonist activity at human TLR3 expressed in HEK293 cells assessed as induction of NF-kB activation-mediated SEAP production after 24 hrs by HTS assay
Measurement: EC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 504.5, ALogP 5.62, HBA 8, HBD 0, PSA 123.2, QED 0.29
Compound (SMILES): O=C(NCC1NCCc2ccccc21)C1CCCCC1
InChIKey: NZUKSVDRTKIQDY-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO-K1 cells co-expressing Galpha 15 assessed as increase in intracellular calcium release incubated for 1 measured every 1.52 secs for 90 secs by FLIPR assay
Measurement: EC50 = 6380 nM (pChEMBL 5.199999809265137)
Descriptors: MW 272.39, ALogP 2.57, HBA 2, HBD 2, PSA 41.13, QED 0.89
Compound (SMILES): COc1ccc(-c2nnc(-c3ccc4nc(-c5c(C)cc(CC(C)(C)C(=O)O)cc5C)[nH]c4c3)o2)cc1
InChIKey: JMHFOGLVAUTEJQ-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of DGTA1 in mouse C2C12 cells assessed as inhibition of triglyceride formation after 2 hrs by LC/MS/MS analysis
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 496.57, ALogP 6.23, HBA 6, HBD 2, PSA 114.13, QED 0.27
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(CC4CCN(c5cccc(C(F)(F)F)c5)C4)c3)nc2n(CCC)c1=O
InChIKey: DYLYWWOUDQSLHH-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-MRS-1754 from human adenosine receptor A2b expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 529.57, ALogP 4.12, HBA 8, HBD 1, PSA 93.74, QED 0.37
Compound (SMILES): COc1ccccc1/C=C/C(=O)NC(=S)Nc1ccc(S(=O)(=O)N(Cc2ccccc2O)c2ccccc2)cc1
InChIKey: XEZDCRSBQDMTQO-HMMYKYKNSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Agonist activity at beta-galactosidase enzyme fragment-fused GPR55 (unknown origin) expressed in CHOK1 cells assessed as increase in N-terminal deletion beta-galactosidase mutant-tagged beta arrestin recruitment measured for 1 sec by chemiluminescence based pathhunter assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 573.7, ALogP 5.32, HBA 6, HBD 3, PSA 107.97, QED 0.18
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(OCc2ccc(COc3ccc(/C=C/S(=O)(=O)OCC)cc3)c(C(=O)Nc3ccc(Oc4ccc(C(C)(C)C)cc4)cc3)c2)cc1
InChIKey: OXNKOOFDLHFBHO-TUUFZWAFSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B (unknown origin) expressed in Escherichia coli using pNPP as substrate measured after 30 mins
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 826, ALogP 9.86, HBA 10, HBD 1, PSA 143.53, QED 0.08
Compound (SMILES): CC(=O)c1cccc(-c2nnnn2CCN2CCC(Cc3ccccc3)CC2)c1
InChIKey: DWFZYLFXZNEFKG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of re-uptake of [3H]-5-HT at human SERT expressed in HEK293 cells by liquid scintillation counting
Measurement: IC50 = 4050 nM (pChEMBL 5.389999866485596)
Descriptors: MW 389.5, ALogP 3.5, HBA 6, HBD 0, PSA 63.91, QED 0.58
Compound (SMILES): COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)/C=C/c1ccc(O)c2oc(-c3ccc(O)c(O)c3)cc12
InChIKey: CTUBAJVIHHHAGU-YVWYTEFXSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of Xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 3 mins followed by substrate addition measured every 15 secs for 7 mins by spectrophotometry
Measurement: IC50 = 31720 nM (pChEMBL 4.5)
Descriptors: MW 512.52, ALogP 4.61, HBA 7, HBD 5, PSA 145.02, QED 0.12
Compound (SMILES): O[C@H]1CC[C@H](Nc2ccc(-c3ccn4c(CC5CC5)nnc4c3Cl)cc2Cl)CC1
InChIKey: SOTRPBHTXCSDMF-WKILWMFISA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Binding affinity to human metabotropic glutamate receptor 2 expressed in CHOK1 cell membranes by scintillation proximity assay
Measurement: Kd = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 431.37, ALogP 5.37, HBA 5, HBD 2, PSA 62.45, QED 0.57
Compound (SMILES): CCCCn1c(=O)n(CC(=O)NC(C)(C)C)c(=O)c2cccc(C)c21
InChIKey: QICGHZQHKJMOGM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1 receptor (unknown origin) expressed in CHO cells co-expressing G-alpha16 incubated for 24 hrs by fluo-4 AM dye based whole-cell calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.44, ALogP 2.19, HBA 5, HBD 1, PSA 73.1, QED 0.9
Compound (SMILES): CC(=O)CC(=O)NCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: HUGLDRAQSWTPDW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 1 min interval for 3 mins by Ellmans method
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 353.47, ALogP 3.4, HBA 4, HBD 2, PSA 71.09, QED 0.56
Compound (SMILES): C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)[C@@H](CCCC)CCC(O)(c4ccc(O)cc4)c4ccc(O)cc4)CC[C@@H]23)C[C@H]1O
InChIKey: JKSPLSYCZOMXFA-LZSZEOTFSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Displacement of [3H]-1,25-(OH)2D3 from N-terminal GST-tagged human recombinant vitamin D receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) pLys S after 16 hrs
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 628.89, ALogP 8.7, HBA 5, HBD 5, PSA 101.15, QED 0.16
Compound (SMILES): CCOC(=O)CC[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H]1C[C@H]1c1ccccc1)C(=O)OCC
InChIKey: NLYIYWBKIKQJDS-LIONHTAISA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Agonist activity at human NOD2 expressed in HEK-Blue cells assessed as induction of NF-kB transcriptional activity after 18 hrs by SEAP reporter gene assay
Measurement: EC50 = 472 nM (pChEMBL 6.329999923706055)
Descriptors: MW 551.64, ALogP 2.03, HBA 7, HBD 3, PSA 139.9, QED 0.29
Compound (SMILES): CCOc1ccc(/C=C/c2cc(=O)c(O)c[nH]2)cc1
InChIKey: CVXCPMYVGYZZMH-ZZXKWVIFSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of HFIP-pretreated amyloid beta (1 to 42) (unknown origin) self-induced aggregation incubated for 24 hrs under dark condition by thioflavin-T based fluorometric assay
Measurement: IC50 = 23390 nM (pChEMBL 4.630000114440918)
Descriptors: MW 257.29, ALogP 2.65, HBA 3, HBD 2, PSA 62.32, QED 0.88
Compound (SMILES): N#C/C=C/[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccc([N+](=O)[O-])cc1
InChIKey: NBEKUGPYIHFGOY-PWLQFARKSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of recombinant Plasmodium falciparum falcipain-2 expressed in Escherichia coli M15(pREP4) using Cbz-Phe-Arg-AMC as substrate by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 512.57, ALogP 4.63, HBA 6, HBD 2, PSA 134.36, QED 0.21
Compound (SMILES): Brc1cccc(-c2nn3c(Cn4cnc5ccccc54)nnc3s2)c1
InChIKey: JXWQZXCIVDBCOA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of DOT1L in human MV4-11 cells assessed as reduction in cell viability after 72 hrs by alamar blue assay
Measurement: IC50 = 26780 nM (pChEMBL 4.570000171661377)
Descriptors: MW 411.29, ALogP 4.01, HBA 7, HBD 0, PSA 60.9, QED 0.45
Compound (SMILES): COCCN1CCc2[nH]c(-c3ccnc(NC4CCOCC4)n3)cc2C1=O
InChIKey: LYRLKFUHEVBCHD-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.44, ALogP 1.71, HBA 6, HBD 2, PSA 92.37, QED 0.8
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCNC(=N)N)CSCCC(=O)N2CN3CN(C2)C(=O)CCSC[C@H](NC(=O)[C@@H]2CCCN2C1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)CSCCC3=O
InChIKey: DVLAEBFALZCRLQ-VCJMGQFNSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human beta factor 12a using fluorogenic substrate Boc-Gln-Gly-Arg-AMC preincubated for 10 mins followed by addition of substrate measured every min for 30 mins
Measurement: Ki = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 2100.55
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(Oc3ccc(C(F)(F)F)cc3)nc2)c(B(O)O)c1
InChIKey: JIRMJKOVENECRF-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of recombinant human HSL expressed in baculovirus infected sf9 cells using PNPB as substrate after 5 mins by spectrophotometric method
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 416.16
Compound (SMILES): NC(=O)c1cccc(NC(=O)/C=C\C(=O)N2CCC(c3ccc(F)cc3)CC2)c1
InChIKey: HIDGSHNRMYFZHS-HJWRWDBZSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Inhibition of recombinant human His6-tagged PARP14 catalytic/WWE domain (1459 to 1801 residues) expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 395.43, ALogP 2.83, HBA 3, HBD 2, PSA 92.5, QED 0.76
Compound (SMILES): N#C/N=C(\NCC12CC3CC(CC(C3)C1)C2)Nc1cccc2ncccc12
InChIKey: ZPOOFQOATBKNCG-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced YO-PRO-1 Iodide uptake measured every 30 secs for 1 hr by fluorescence assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 359.48, ALogP 4.29, HBA 3, HBD 2, PSA 73.1, QED 0.49
Compound (SMILES): CC[C@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1
InChIKey: MFWRMVAIZRJPQI-LHSJRXKWSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) measured after 40 mins by Kinase Glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 501.99, ALogP 6.04, HBA 6, HBD 3, PSA 105.24, QED 0.36
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N3CCC[C@H]3C(=O)N2)C(=O)CCSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: BQEVRYNIFLJBDO-RGSFIUJSSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human beta factor 12a using fluorogenic substrate Boc-Gln-Gly-Arg-AMC preincubated for 10 mins followed by addition of substrate measured every min for 30 mins
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 2181.66
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(Oc3ccc(F)cc3)cc2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: XOQOBZQOFBBDPD-UHFFFAOYSA-M
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Antagonist activity at human P2Y4 receptor transfected in human 1321N1 cells assessed as inhibition of UTP-activated intracellular calcium mobilization preincubated for 30 mins followed by UTP addition by fluo-4-dye based fluorescence assay
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 504.5, ALogP 4.97, HBA 7, HBD 3, PSA 135.79, QED 0.23
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)Nc2ccc(I)cc2)c1
InChIKey: WMSZKIBSIKBOMZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 24.9 nM (pChEMBL 7.599999904632568)
Descriptors: MW 417.23, ALogP 2.58, HBA 3, HBD 3, PSA 101.29, QED 0.67
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC12CC3CC(CC(C3)C1)C2)CP(=O)(O)[C@@H](N)CCc1ccccc1
InChIKey: BUSBNAUESVLLQC-QLOXJZRISA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of ERAP1 (unknown origin) expressed in Hi5 cells by in vitro fluorimetric assay
Measurement: IC50 = 726 nM (pChEMBL 6.139999866485596)
Descriptors: MW 565.69, ALogP 4.61, HBA 4, HBD 4, PSA 135.51, QED 0.26
Compound (SMILES): C=CCc1cc(=O)[nH]c(N2CCN(c3cccc(C(F)(F)F)c3)CC2)n1
InChIKey: XTVRMKHCEYCLTN-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of human dCTPase 1
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 364.37, ALogP 2.84, HBA 4, HBD 1, PSA 52.23, QED 0.85
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O)C(C)C
InChIKey: PXDCFHIKNRFBLK-HXPFDGPUSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1 receptor expressed in HEK293 cells assessed as cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 0.0558 nM (pChEMBL 10.25)
Descriptors: MW 4173.56
Compound (SMILES): O=c1[nH]ccc2cc(F)c(NS(=O)(=O)c3ccc(N4CC[C@H](O)C4)s3)cc12
InChIKey: DSUZLJDXUJUTGI-NSHDSACASA-N
Target: Bifunctional purine biosynthesis protein ATIC (SINGLE PROTEIN), Homo sapiens
UniProt: P31939
Assay: Inhibition of human full length N-terminal His-tagged AICARFT expressed in Escherichia coli BL21 (DE3) using ZMP/10-formyltetrahydrofolate as substrate assessed as decrease in IMP levels after 1 hr by mass spectrometric method
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 409.46, ALogP 2.1, HBA 6, HBD 3, PSA 102.5, QED 0.61
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(CC4CC(=O)N(c5cccc(OC)c5)C4)c3)nc2n(CCC)c1=O
InChIKey: AHTBMNCAVUWIGZ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-MRS-1754 from human adenosine receptor A2b expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 21.6 nM (pChEMBL 7.670000076293945)
Descriptors: MW 505.58, ALogP 2.63, HBA 9, HBD 1, PSA 120.04, QED 0.37
Compound (SMILES): C=Cc1ccc(COc2cccc(OCc3ccccc3/C(=N\OC)C(=O)OC)c2)cc1
InChIKey: BEYWOOOXKBUXJO-IMVLJIQESA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha (unknown origin) transcriptional activity expressed in human HCT116 cells by HRE luciferase reporter gene assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 431.49, ALogP 5.01, HBA 6, HBD 0, PSA 66.35, QED 0.26
Compound (SMILES): O=C(NCCc1cccnc1)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F
InChIKey: XSLTVZFFDLTMDZ-UNMCSNQZSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Bos taurus
UniProt: P21146
Assay: Inhibition of bovine GRK2 S670A mutant after 5 mins in presence of ATP by phosphorimaging assay
Measurement: IC50 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 477.54, ALogP 3.69, HBA 6, HBD 2, PSA 81.71, QED 0.52
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N(C)[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N(C)[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: NYPHFSVDECEUQK-IRLNSCPWSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC1R LBD expressed in HEK293 cell membranes incubated for 16 to 23 hrs in dark by scintillation proximity assay
Measurement: Ki = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 1695.06