lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H]1[C@@H](C)C/C=C(\F)[C@H](COCCCN2CCOCC2)N2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O
InChIKey: MDOGBWHAKBZVOG-XPKWCJPTSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of Terbium-labeled BIM BH3 peptide binding to MCL1 (unknown origin) incubated for 60 mins by HTRF assay
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 759.38, ALogP 5.34, HBA 9, HBD 1, PSA 100.65, QED 0.39
Compound (SMILES): CCCS(=O)(=O)N1CCc2ccc(-c3cc(-c4ccc(N5CCNCC5)cc4)cnc3N)cc21
InChIKey: ZDVICHJOIZQDIK-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of recombinant human RIPK2 incubated for 2 hr by ADP-Glo assay
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 477.63, ALogP 3.51, HBA 6, HBD 2, PSA 91.56, QED 0.56
Compound (SMILES): Oc1ccc2ncccc2c1C(c1ccc(F)cc1)N1CCCCC1
InChIKey: KOSAQWFJCWQDGG-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant human wild-type N-terminal His-tagged PDIA1 expressed in Escherichia coli strain BL21(DE3) using bovine insulin as substrate preincubated for 1 hr followed by substrate addition
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 336.41, ALogP 4.65, HBA 3, HBD 1, PSA 36.36, QED 0.76
Compound (SMILES): O=C(Nc1ccc2[nH]nc(/C=C/c3ccccn3)c2c1)c1cc(F)cc(F)c1
InChIKey: ROWJAVCITQHSST-GQCTYLIASA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA (unknown origin) using Tyr1 peptide as substrate in presence of ATP measured after 2 hrs by FRET-based Z-Lyte kinase assay
Measurement: IC50 = 188.6 nM (pChEMBL 6.71999979019165)
Descriptors: MW 376.37, ALogP 4.66, HBA 3, HBD 2, PSA 70.67, QED 0.54
Compound (SMILES): CCn1cc(C(=O)O)c2cc(-c3nc(CN4CCN(C)CC4)cs3)ccc21
InChIKey: GDJJLXRPFWULFQ-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of glycosylated human ATX using FS-3 as substrate preincubated for 45 mins followed by substrate addition and measured every 1 min for 30 mins by fluorescence microplate reader assay
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 384.51, ALogP 3.23, HBA 6, HBD 1, PSA 61.6, QED 0.73
Compound (SMILES): CO[C@H]1C[C@@H](C(=O)N2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)N(C)C1=O
InChIKey: WQGALPRYPWUIGZ-VRIJDZSUSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: General RORgamma SPA binding assay : The binding of potential ligands to RORγ is measured by competition with [3H]25-hydroxycholesterol (Perkin Elmer NET674250UC) using a scintillation proximity assay (SPA). The ligand binding domain of human RORγ (A262-S507) with an N-terminal His tag is expressed in E. coli and purified using nickel affinity chromatography. 15 μg/well RORγ (A262-S507) is incubated with test compound at varying concentrations in 3-fold serial dilution, with final concentrations ranging from 16.6 μM to 0.28 nM, for 10 min at rt in PBS buffer (Invitrogen #14190-144) containing 0.5% fatty acid free BSA (Gemini Bio-Products, Cat. #700-107P) and 0.1% glycerol (Sigma Cat#G5516). 10 nM of [3H] 25-hydroxycholesterol is then added, and the reaction is incubated for 10 min. 10 mg/mL of Copper-His Tag-PVT beads (Perkin Elmer cat # RPNQ0095) are added, and the mixture is incubated for 60 min. The reaction is read on a TopCount Microplate scintillation plate reader (Perkin Elmer). The competition data of the test compound over a range of concentrations was plotted as percentage inhibition of radioligand specifically bound in the absence of test compound (percent of total signal). After correcting for non-specific binding, IC50 values were determined. The IC50 value is defined as the concentration of test compound needed to reduce [3H] 25-hydroxycholesterol specific binding by 50% and is calculated using the four parameter logistic equation to fit the normalized data.
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 654.58, ALogP 4.58, HBA 5, HBD 0, PSA 83.99, QED 0.35
Compound (SMILES): Cc1cccc(Oc2nc(NC(=O)C(=O)O)c(C(=O)Nc3ccc(-c4ccccc4)cc3)s2)c1
InChIKey: ZRUWYHODFDFERF-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of recombinant human N-terminal His-tagged Pin1 expressed in Escherichia coli BL21 using Suc-Ala-Glu-Pro-Phe-4-nitroanilide as substrate incubated for 10 mins followed by substrate addition and measured for 90 sec by spectrophotometry
Measurement: IC50 = 2930 nM (pChEMBL 5.53000020980835)
Descriptors: MW 473.51, ALogP 5.19, HBA 6, HBD 3, PSA 117.62, QED 0.33
Compound (SMILES): CC(C)(C)C(=O)Nc1cncc(-c2cnc3[nH]nc(-c4nc5c(-c6ccoc6)cncc5[nH]4)c3c2)c1
InChIKey: WLUQGOKHLNORTQ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 478.52, ALogP 5.2, HBA 7, HBD 3, PSA 138.27, QED 0.32
Compound (SMILES): O=C(C#CCCN1CCOCC1)Nc1ccc2nccc(Oc3ccc(C(=O)Nc4ccccn4)cc3)c2c1
InChIKey: NGIXWKSQNJFMBI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) expressed in baculovirus system using fluorescein labeled PDGFR-tide substrate peptide preincubated for 60 mins followed by ATP addition and measured after 60 mins by IMAP assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 521.58, ALogP 4.34, HBA 7, HBD 2, PSA 105.68, QED 0.35
Compound (SMILES): CC(C)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2ccccc12
InChIKey: FRZSASJCYQFEKM-AWEZNQCLSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 335.46, ALogP 3.91, HBA 4, HBD 3, PSA 65.63, QED 0.68
Compound (SMILES): C[C@H]1C[C@@H](c2ccncc2NC(=O)c2nc(-c3c(F)cccc3F)sc2N)C[C@@H](O)[C@]1(C)O
InChIKey: JWDZFLVIDHMWDQ-MJLIWNJOSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) using Bad peptide NH2-AGAGRSRHSSYPAGT-OH as substrate measured after 10 mins in presence of ATP by luciferase-luciferin based Kinase-Glo luminescence assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 474.53, ALogP 3.94, HBA 7, HBD 4, PSA 121.36, QED 0.45
Compound (SMILES): COc1cccc(C(=O)N2CCN(CC(=O)N3CCN(CCCc4c[nH]c5ccccc45)CC3)CC2)c1
InChIKey: NVUHQVOXESTWRK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human plasma AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition and measured after 10 mins by Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 503.65, ALogP 2.71, HBA 5, HBD 1, PSA 72.12, QED 0.51
Compound (SMILES): CCN(C/C=C\c1ccc(C2CCCCC2)c(Cl)c1)C1CCCCC1
InChIKey: MYKJVLTXPNIGOV-KTKRTIGZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [H3]DTG from sigma 1 receptor (unknown origin) by competition binding assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 359.99, ALogP 7.06, HBA 1, HBD 0, PSA 3.24, QED 0.53
Compound (SMILES): Cc1cc(-c2ccc(OCC34CCC(N)(CC3)CC4)c(F)c2)c2cnc(N)nn12
InChIKey: NOMVDZUKCKOVTL-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: P58681
Assay: Antagonist activity at TLR7 in mouse splenocytes assessed as inhibition of ssRNA40-induced IL6 production
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 395.48, ALogP 3.86, HBA 6, HBD 2, PSA 91.46, QED 0.7
Compound (SMILES): CC(=O)N1CCC(c2ccc(CNc3ccc(OCc4ccccc4)nn3)cc2)CC1
InChIKey: UNIJAFULTZUTOK-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of recombinant human autotaxin assessed as reduction in LPA production using LPC as substrate after 2 hrs by Rapidfire-MS analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 416.53, ALogP 4.39, HBA 5, HBD 1, PSA 67.35, QED 0.62
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCC4(C=Cc5ccccc54)CC3)o2)cc1
InChIKey: NCQOCNBTDFNURU-VWLOTQADSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Displacement of [3H]-TAK-875 from human recombinant full-length GPR40 expressed in human HEK293 cell membrane incubated for 2 hrs by solid scintillation counting method
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 481.59, ALogP 6, HBA 4, HBD 1, PSA 62.91, QED 0.4
Compound (SMILES): C=CC(=O)N(C(=O)C=C)c1ncnc2c1c(-c1ccccc1)nn2C(C)(C)C
InChIKey: XXXRZCRYCHDQRR-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of His6-tagged p97 (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as reduction in ATPase activity measured after 60 mins by biomol green reagent based assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 375.43, ALogP 3.48, HBA 6, HBD 0, PSA 80.98, QED 0.65
Compound (SMILES): N#CC1(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: IGIOAPDPCSXDKR-QHCPKHFHSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B using Z-Arg-Arg-pNA as substrate measured after 60 mins by spectrophotometric assay
Measurement: Ki = 8740 nM (pChEMBL 5.059999942779541)
Descriptors: MW 445.54, ALogP 3.42, HBA 4, HBD 2, PSA 99.06, QED 0.55
Compound (SMILES): CCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O)C(C)C
InChIKey: BSMQUWSUMIJMOL-BLDAPKAQSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I] [NIe75, Tyr77]Pyr-apelin-13 from YFP-tagged human APJ receptor expressed in HEK293 cell membranes incubated for 1 hr by gamma counting based Cheng-Prusoff equation analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1139.41
Compound (SMILES): CC1(O)CCN(c2nc(NCC#N)c(C(=O)Nc3ccc4ccccc4c3)s2)CC1
InChIKey: CEHBIBLENWFZLT-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of N-terminal His tagged human Pin1 expressed in Escherichia coli BL21 (DE3) using Suc-Ala-Glu-Pro-Phe-4-nitroanilide as substrate preincubated with enzyme for 10 mins followed by substrate addition by UV-Vis spectrophotometer analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.53, ALogP 3.84, HBA 7, HBD 3, PSA 101.28, QED 0.54
Compound (SMILES): C[C@H](NC(=O)Cn1nnc2ccccc2c1=O)c1ccc(F)cc1Cl
InChIKey: HDUVHDCHYOJUAN-JTQLQIEISA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-TRex cells assessed as stimulation of calcium signalling incubated for 15 mins by FLIPR assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 360.78, ALogP 2.46, HBA 5, HBD 1, PSA 76.88, QED 0.77
Compound (SMILES): CS(=O)(=O)N1CCN(c2ccc3nncn3n2)CC1
InChIKey: UNYVOSROGSXTRY-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Binding affinity to 15N-labeled His6-tagged Cathepsin S (unknown origin) expressed in Escherichia coli by 2D 15N-HSQC-NMR analysis
Measurement: Kd = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 282.33, ALogP -0.79, HBA 7, HBD 0, PSA 83.7, QED 0.72
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)N[C@@H](CS)C(N)=O
InChIKey: WCWHFQQUOOQBDX-DATVRVMLSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity at human U-IIR expressed in HEK293-A cells by Fluo4-AM dye based intracellular calcium mobilization assay
Measurement: EC50 = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 943.06, ALogP -0.54, HBA 13, HBD 13, PSA 378.67, QED 0.02
Compound (SMILES): C[C@H](NCc1ccc(OCCCN2CCN(c3cccc4c3ccn4Cc3cccc(Cl)c3)CC2)cc1)C(N)=O
InChIKey: NWBOHNYKYIXZRH-DEOSSOPVSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6 receptor expressed in HEK293 cells measured after 1 hr by microbeta plate reader method
Measurement: Ki = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 560.14, ALogP 4.9, HBA 6, HBD 2, PSA 75.76, QED 0.24
Compound (SMILES): COc1cc(C(=O)N2CS(=O)(=O)c3ccccc32)cc(Cl)c1O
InChIKey: GGDJFJSYIAKEMJ-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of URAT1 in human RPTEC assessed as inhibition of [14C]uric acid uptake preincubated for 15 mins followed by [14C]uric acid addition and incubated under shaking condition for 2 hrs by scintillation counter method
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 353.78, ALogP 2.45, HBA 5, HBD 1, PSA 83.91, QED 0.9
Compound (SMILES): Cc1cc(-c2cnc3[nH]ncc3c2)cc2c1C(=O)N(C(C)C1CC1)C2
InChIKey: KEQQBSJLNGSILA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K p120gamma (unknown origin) using phosphatidylinositol 4,5-bisphosphate as substrate in presence of ATP incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 332.41, ALogP 3.69, HBA 3, HBD 1, PSA 61.88, QED 0.8
Compound (SMILES): O=[N+]([O-])c1ccc(-c2nnc(Nc3ncccn3)o2)cc1
InChIKey: IEIIGQASPGBQAK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured for 10 mins by DTNB reagent based Ellman's method
Measurement: IC50 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 284.24, ALogP 2.18, HBA 8, HBD 1, PSA 119.87, QED 0.57
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(CN4CCNCC4)cn3)nc2n2cc(C(C)C)nc12
InChIKey: KSHZWPCJWQWIST-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full-length N-terminal GST-fused CDK4 (1 to 303 residues)/GST-tagged CyclinD3 (1 to 292 residues) expressed in baculovirus expression system using ULight-elF4E-binding protein 1 peptide as substrate measured after 30 mins by LANCE assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 458.57, ALogP 3.46, HBA 9, HBD 2, PSA 100.34, QED 0.42
Compound (SMILES): Cc1cc(COCCN2CCCC2)nn1-c1ccc(Cl)c(Cl)c1
InChIKey: DJAUBDXQDODCGO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma1 receptor expressed in HEK293 cell membranes incubated for 120 mins by liquid scintillation counting method
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 354.28, ALogP 4.1, HBA 4, HBD 0, PSA 30.29, QED 0.73
Compound (SMILES): CC(C)n1cnnc1-c1cccc(N(C)C(=O)N(C)c2cc3ccccn3n2)n1
InChIKey: HCVZBLBVHPNMFZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin)
Measurement: IC50 = 6641 nM (pChEMBL 5.179999828338623)
Descriptors: MW 390.45, ALogP 3.26, HBA 7, HBD 0, PSA 84.45, QED 0.53
Compound (SMILES): Cc1cc(COCCN2CCOCC2)nn1-c1ccc(Cl)c(Cl)c1
InChIKey: BHUHWTHYCJMUAM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma1 receptor expressed in HEK293 cell membranes incubated for 120 mins by liquid scintillation counting method
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 370.28, ALogP 3.34, HBA 5, HBD 0, PSA 39.52, QED 0.73
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(OCC3CC3)cc2)[C@H]1NC(C)=O
InChIKey: MNZWYXUZJYNDAH-RBZQAINGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: Q2LFS1
Assay: Inhibition of Influenza A virus (A/Anhui/1/2005(H5N1)) neuraminidase H274Y mutant using 4-MU-NANA as substrate preincubated for 5 mins followed by substrate addition and measured after 30 to 60 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 444.57, ALogP 3.43, HBA 5, HBD 3, PSA 96.89, QED 0.46
Compound (SMILES): CN1CCN(CCCOc2ccc(N3C(=O)S/C(=C\c4ccc(Oc5ccc(F)cc5)cc4)C3=O)cc2)CC1
InChIKey: QSDHJLALLFEBGP-HFTWOUSFSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Allosteric inhibition of IKKbeta (unknown origin) using 5FAM-GRHDSGLDSMK-NH2 as substrate pretreated for 10 mins followed measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 547.65, ALogP 5.88, HBA 7, HBD 0, PSA 62.32, QED 0.25
Compound (SMILES): O=C(CS(=O)(=O)c1ccccc1)c1cc2cc(Br)ccc2oc1=O
InChIKey: IVJVIPNZHIFFSU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 6 hrs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 407.24, ALogP 3.21, HBA 5, HBD 0, PSA 81.42, QED 0.49
Compound (SMILES): O=C(N[C@@H]1Cc2ccc3[nH]ncc3c2CN(C2CCNCC2)C1=O)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIKey: OQBRHJIDAIJRCV-HHHXNRCGSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CGRP receptor
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 556.67, ALogP 2.79, HBA 5, HBD 4, PSA 125.7, QED 0.39
Compound (SMILES): COc1cc2c(Oc3ccc(Nc4nccc5[nH]cc(-c6ccccc6)c(=O)c45)cc3F)ccnc2cc1OCCCN1CCOCC1
InChIKey: DRJHZCKGWMNUGG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of MET (unknown origin) using biotin as substrate preincubated for 5 mins followed by substrate addition and measured after 30 to 60 mins by HTRF assay
Measurement: IC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 647.71, ALogP 6.92, HBA 9, HBD 2, PSA 110.83, QED 0.14
Compound (SMILES): COc1cc(C(Nc2ncccn2)c2cc3c(cc2O)OCO3)cc(OC)c1O
InChIKey: GTGJTMPKMGOJHT-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant human wild-type N-terminal His-tagged PDIA1 expressed in Escherichia coli strain BL21(DE3) using bovine insulin as substrate preincubated for 1 hr followed by substrate addition
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 397.39, ALogP 2.84, HBA 9, HBD 3, PSA 115.19, QED 0.58
Compound (SMILES): CCCCCn1nc(C(C)(C)C)cc1C(=O)NC(C)(C)C
InChIKey: GDPDDKDEJVDRQT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressing CHO cells co-expressing Galpha16 by calcium mobilization assay
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 293.45, ALogP 3.9, HBA 3, HBD 1, PSA 46.92, QED 0.84
Compound (SMILES): COc1ccc([C@H](C)NC(=O)Cn2nnc3ccccc3c2=O)c(OC)c1
InChIKey: SJQFFAMTFHKEGM-LBPRGKRZSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-TRex cells assessed as stimulation of calcium signalling incubated for 15 mins by FLIPR assay
Measurement: EC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 368.39, ALogP 1.69, HBA 7, HBD 1, PSA 95.34, QED 0.71
Compound (SMILES): O=C(Nc1ccc(Br)cc1)N1CCC(Nc2ncnc3[nH]ncc23)CC1
InChIKey: ONQVYHGUJLVSRR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 (unknown origin) using lipid substrate measured after 40 mins by ADP-glo kinase assay
Measurement: IC50 = 17890 nM (pChEMBL 4.75)
Descriptors: MW 416.28, ALogP 3.22, HBA 5, HBD 3, PSA 98.83, QED 0.61
Compound (SMILES): COc1ccc(-c2ccc(C(=O)O)c(CO)c2)n2nc(C3(C(=O)NCC(C)C)CC3)nc12
InChIKey: XNROKPNOIDEHQP-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D catalytic domain using cAMP and FAM-conjugated cAMP by IMAP FRET progressive binding assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 438.48, ALogP 2.4, HBA 7, HBD 3, PSA 126.05, QED 0.49
Compound (SMILES): Cc1ccncc1NC(=O)N1C[C@H]2CN(Cc3cccc(Oc4ccc(Cl)cc4)c3)C[C@H]2C1
InChIKey: KAPKEWQQYSQOHC-OYRHEFFESA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH1 incubated for 60 mins
Measurement: IC50 = 8667 nM (pChEMBL 5.059999942779541)
Descriptors: MW 462.98, ALogP 5.43, HBA 4, HBD 1, PSA 57.7, QED 0.55
Compound (SMILES): Cc1cccc(Nc2cc(C)c3n(c2=O)C2(CCCCC2)NC3=O)n1
InChIKey: FAEDXAIOMZKSPU-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of recombinant human N-terminal GST-tagged MNK2 (1 to 465 residues) expressed in baculovirus expression system using TATKSGSTTKNR as substrate preincubated for 10 mins followed by ATP addition and measured after 40 mins by luminescence based assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 338.41, ALogP 2.96, HBA 5, HBD 2, PSA 76.02, QED 0.88
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CO)CSSC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC1=O
InChIKey: YOILDMKRQSNQLW-ZKQWGIRZSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Activation of human GPR10 overexpressed in CHO-K1 cells assessed as increase in beta arrestin recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 3560.06
Compound (SMILES): Cc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1NC(=O)c1occc1C
InChIKey: FDPGXFCCOLEURD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGluR1 in presence of EC20 concentration of glutamate by calcium mobilization assay
Measurement: EC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 382.39, ALogP 4.03, HBA 4, HBD 1, PSA 79.62, QED 0.81
Compound (SMILES): CCOC(=O)c1cnc2c(OC)cccc2c1-c1ccc(-c2ccccc2OC(C)C)nc1
InChIKey: SSNSIKFDQUMGRC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Negative allosteric modulation of rat mGlu7 receptor expressed in HEK cells co-expressing Galpha15 assessed as reduction in calcium mobilization incubated for 142 secs prior to glutamate addition and after 120 secs treated with L-AP4 and measured after 40 secs by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 442.52, ALogP 5.94, HBA 6, HBD 0, PSA 70.54, QED 0.33
Compound (SMILES): Clc1ccc(-c2noc(CCCCN3CCOCC3)n2)c(Cl)c1
InChIKey: QOJDIZKPQXLNQR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in Dunkin-Hartley guinea pig brain membranes incubated for 180 mins by liquid scintillation counting method
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 356.25, ALogP 3.7, HBA 5, HBD 0, PSA 51.39, QED 0.74
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc3nc(NC(=O)C(=O)O)sc3c2)c(Cl)c1Cl
InChIKey: QOIXLMNVJYVPLA-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid DNA as substrate incubated for 30 mins by fluorescence assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 413.24, ALogP 3.52, HBA 5, HBD 4, PSA 124.18, QED 0.49
Compound (SMILES): COc1ccc([C@H](C)NC(=O)Cn2nnc3cccc(F)c3c2=O)cc1
InChIKey: POOIUAVPFUNLNL-NSHDSACASA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-TRex cells assessed as stimulation of calcium signalling incubated for 15 mins by FLIPR assay
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 356.36, ALogP 1.82, HBA 6, HBD 1, PSA 86.11, QED 0.75
Compound (SMILES): CC[C@@](c1ccc(Cl)cc1)(c1noc(-c2ccccc2)n1)n1ccc2c(NS(C)(=O)=O)cccc21
InChIKey: VUDOFWFQNZHUIM-AREMUKBSSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human full-length MCR assessed as inhibition of receptor binding to co-activator peptide by PathHunter assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 507.02, ALogP 5.92, HBA 6, HBD 1, PSA 90.02, QED 0.3
Compound (SMILES): COC(=O)c1ccc(N(Cc2ccc(C3CCCCC3)cn2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O
InChIKey: ZLKJOAVWPJXSFD-OAQYLSRUSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of oligonucleotide [32P]-labelled 5'-AGCITCATTTCCCGTAAATCCCTA probe binding to STAT3 SH2 domain in mouse NIH3T3/v-Src nuclear extract preincubated for 30 mins followed by hSIE probe addition by EMSA analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 653.63, ALogP 5.31, HBA 7, HBD 1, PSA 117.11, QED 0.15
Compound (SMILES): C[N+]1(Cc2cccc(/N=N/c3cccc(C[N+]4(C)CC=CCC4)c3)c2)CC=CCC1.[I-].[I-]
InChIKey: QPTWLLRKRARKAW-JZYARHMISA-L
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [125I] alpha bungarotoxin from human neuronal alpha7 nAChR expressed in human SH-SY5Y cell membrane measured after 120 mins by Topcount scintillation counting method
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 402.59, ALogP 5.92, HBA 2, HBD 0, PSA 24.72, QED 0.33
Compound (SMILES): COc1cc([N+](=O)[O-])ccc1NC(=O)N1CCc2c([nH]c3ccccc23)C1
InChIKey: PATNJGQHNWUPHG-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 channel activation
Measurement: IC50 = 594 nM (pChEMBL 6.230000019073486)
Descriptors: MW 366.38, ALogP 3.67, HBA 4, HBD 2, PSA 100.5, QED 0.55
Compound (SMILES): N[C@@H](c1ccccc1)[C@@H](O)CN(C1CCCCCC1)S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: OTNPVATWDKVQBL-VXKWHMMOSA-N
Target: Signal peptide peptidase-like 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCT8
Assay: Inhibition of human SPPL2a expressed in HEK293 cells cotransfected with Gal4 luciferase reporter plasmid and VP16-TNFalpha(1-76)-NTF incubated for 24 hrs by luciferase reporter gene assay based luminescence assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 471.45, ALogP 4.77, HBA 4, HBD 2, PSA 83.63, QED 0.57
Compound (SMILES): O=c1cc(-c2cccc3c2Sc2ccc(O)cc2C3)oc(N2CCOCC2)c1
InChIKey: GIFQPYLTHILYRR-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of recombinant full-length human FLAG-tagged ATM assessed as reduction in p53 S15 phosphorylation incubated for 30 mins by ELISA
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 393.46, ALogP 3.9, HBA 6, HBD 1, PSA 62.91, QED 0.56
Compound (SMILES): O=[N+]([O-])c1ccc(N/C(=N\O)c2cccc(Br)c2)c2nonc12
InChIKey: YCABKQSSOLVVGK-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as N-formylkynurenine formation using L-tryptophan as substrate measured after 1 hr by UV-vis spectrophotometric analysis
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 378.14, ALogP 3.14, HBA 7, HBD 2, PSA 126.68, QED 0.24
Compound (SMILES): FC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2ccc(-c3cn[nH]c3)cc12
InChIKey: JASLFJDPMFIVTK-AWEZNQCLSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 427.43, ALogP 4.2, HBA 5, HBD 4, PSA 94.31, QED 0.39
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: PKJUAUQJGVOSPW-XZWIXQEISA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant soluble human furin using pyroGlu-Arg-Thr-Lys-Arg-methyl-coumaryl-7-amide as substrate measured after 1 hr
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1311.57
Compound (SMILES): COc1ccc(CCN2CCN(c3ccccc3-c3cc(C(=O)NCCCN4CCCC4)ccn3)CC2)cc1
InChIKey: OVIXVEABOZFBNF-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of SMYD2 (unknown origin)
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 527.71, ALogP 4.34, HBA 6, HBD 1, PSA 60.94, QED 0.37
Compound (SMILES): CN(C)c1ccc(CN(CCc2ccc(S(N)(=O)=O)cc2)C(=O)Cn2cc(F)c(=O)[nH]c2=O)cc1
InChIKey: IPTOMBOQPSLELC-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA12 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 503.56, ALogP 0.66, HBA 7, HBD 2, PSA 138.57, QED 0.44
Compound (SMILES): O=C(Nc1cccc2c1N(Cc1ccc(OC3CCNCC3)cc1)CCC2)c1cc2ccccc2[nH]1
InChIKey: BPPSDGZAUATFLQ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 using fluorogenic ADHP based substrate preincubated for 30 mins followed by substrate addition measured after 10 mins by horseradish peroxidase coupled fluorescence assay
Measurement: IC50 = 2.81 nM (pChEMBL 8.550000190734863)
Descriptors: MW 480.61, ALogP 5.5, HBA 4, HBD 3, PSA 69.39, QED 0.34
Compound (SMILES): N/C(=N/C(=O)NCCNC(=O)c1ccccc1)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.O=C(O)C(F)(F)F
InChIKey: GBQPQDSTSZKAMU-JSSVAETHSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK299 from Y1 receptor in human SK-N-MC cells by radioligand binding assay
Measurement: Ki = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 663.78, ALogP 3.15, HBA 5, HBD 7, PSA 187.04, QED 0.06
Compound (SMILES): CC(C)=C1C(=O)Nc2ccc(NS(=O)(=O)c3ccc4c(c3)CCO4)cc21
InChIKey: PAWTZKMEFQHUIZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) preincubated for 15 mins followed by peptide addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 370.43, ALogP 3.17, HBA 4, HBD 2, PSA 84.5, QED 0.81
Compound (SMILES): CC(C)c1ccc(NC(=O)OCC2CCCN(Cc3ccccc3)C2)cc1
InChIKey: LNSFUBYHUNTELH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAO-B expressed in baculovirus-infected BTI-TN-5B1-4 cells assessed as inhibition of H2O2 production using p-tyramine as substrate preincubated for 15 mins followed by substrate addition by Amplex Red reagent based fluorescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.51, ALogP 5.27, HBA 3, HBD 1, PSA 41.57, QED 0.76
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CCNC31CCN(Cc2cc(Cl)ccc2[N+](=O)[O-])CC1
InChIKey: PMDYUPAQFGQOKQ-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR N1303K mutant (unknown origin) expressed in rat FRT cells assessed as increase in VX-770-stimulated chloride current in presence of forskolin by short circuit method
Measurement: EC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 440.93, ALogP 4.38, HBA 5, HBD 2, PSA 83.43, QED 0.46
Compound (SMILES): CCN(CC)C(=O)Oc1ccc(-c2cc(=O)c3c(O)cc(OC(=O)N(CC)CC)cc3o2)cc1
InChIKey: HEOHQJXAJZHHDQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex AChE using acetylthiocholine iodide as substrate measured after 15 mins by Ellman's method
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 468.51, ALogP 4.85, HBA 7, HBD 1, PSA 109.52, QED 0.53
Compound (SMILES): CCC(=O)c1cc(-c2ccc(S(N)(=O)=O)cc2)n(-c2ccc(OC)cc2)n1
InChIKey: KKHGBVILBPTWMR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at recombinant human nAChRalpha7 expressed in HEK293 Flip-In cells co-expressing RIC3 assessed as increase in intra cellular calcium level after 10 mins by fluorescence relative to control
Measurement: EC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 385.45, ALogP 2.79, HBA 6, HBD 1, PSA 104.28, QED 0.66
Compound (SMILES): COc1cc(NS(=O)(=O)C(C)C)cc(-c2cc(-c3ccc(N4CCNCC4)cc3)cnc2C)c1
InChIKey: MCKKWYKONXTPFI-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of recombinant human RIPK2 incubated for 2 hr by ADP-Glo assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 480.63, ALogP 4.29, HBA 6, HBD 2, PSA 83.56, QED 0.52
Compound (SMILES): CN1CCC[C@H]1[C@H]1COc2ccc([N+](=O)[O-])cc2O1
InChIKey: KGERICSLPNAGOM-GXFFZTMASA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7nAChR in rat hippocampus membranes preincubated for 5 mins followed by [125I]alpha-bungarotoxin addition and measured after overnight incubation by liquid scintillation beta counter analysis
Measurement: Ki = 42200 nM (pChEMBL 4.380000114440918)
Descriptors: MW 264.28, ALogP 1.83, HBA 5, HBD 0, PSA 64.84, QED 0.6
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncc(C(C)(C)O)cn2)c1OC
InChIKey: JTHSHTJUGJKWSN-HPRDVNIFSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH2 domain (unknown origin) by HTRF assay
Measurement: IC50 < 0.25 nM (pChEMBL 9.60200023651123)
Descriptors: MW 477.53, ALogP 2.62, HBA 9, HBD 4, PSA 151.25, QED 0.38
Compound (SMILES): N#Cc1cn(C2CCCC2)c2ccc(-c3noc(=O)[nH]3)cc12
InChIKey: DLCGGKMVKHIBSQ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate incubated for 15 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 294.31, ALogP 2.97, HBA 5, HBD 1, PSA 87.61, QED 0.79
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1CCCCC1)C(=O)O)[C@@H](C)O
InChIKey: OBZSTMDESBRSPR-HHNNQTEASA-N
Target: Golgi-associated PDZ and coiled-coil motif-containing protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HD26
Assay: Binding affinity to C-terminal His6 tagged CAL PDZ domain (unknown origin) expressed in Escherichia coli BL21 incubated for 1 hr using FAM-ANSRWPTSII-OH probe by fluorescence polarization based competition assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 1347.62
Compound (SMILES): CN(C)c1ccc(Nc2ncnc3sc4c(c23)CCNC4)cc1NC(=O)c1ccco1
InChIKey: LZBYCPKHCYUSDB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Inhibition of TNNI3K (unknown origin) using biotinylated CTnI as substrate by HTRF analysis
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 434.53, ALogP 3.99, HBA 8, HBD 3, PSA 95.32, QED 0.44
Compound (SMILES): O=c1cc(-c2ccc(OCCCCN3CCc4ccccc4C3)cc2)oc2cc(OCCCCN3CCc4ccccc4C3)cc(O)c12
InChIKey: YNXCNTICEBIQKR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 644.81, ALogP 7.6, HBA 7, HBD 1, PSA 75.38, QED 0.13
Compound (SMILES): NC(=O)C1CCN1Cc1ccc(OCc2cccc(F)c2)cc1
InChIKey: ALMGCZWDJHPQIA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in Sf9 cells using p-tyramine as substrate preincubated for 15 mins followed by substrate addition for 60 mins by Luminex assay
Measurement: IC50 = 17995 nM (pChEMBL 4.75)
Descriptors: MW 314.36, ALogP 2.46, HBA 3, HBD 1, PSA 55.56, QED 0.89
Compound (SMILES): CCNCc1cncc(-c2cc3c(-c4cc5c(-c6ccccc6F)ccnc5[nH]4)n[nH]c3cn2)c1
InChIKey: YCRFDIRUPFSENE-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 463.52, ALogP 5.48, HBA 5, HBD 3, PSA 95.17, QED 0.3
Compound (SMILES): C[C@H](CS)C(=O)N1CCC(C(=O)O)CC1
InChIKey: VYYKYNRWNVSARB-SSDOTTSWSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of Metallo-beta-lactamase NDM-1 (unknown origin)
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 231.32, ALogP 0.88, HBA 3, HBD 2, PSA 57.61, QED 0.71
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(CNC(N)=O)cc32)c1C
InChIKey: ZSSGLTYUJFFIAZ-PDGQHHTCSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: Inhibition of recombinant human His6-tagged AMPK alpha1 using ULight CRBtide as substrate incubated for 1 hr followed by substrate addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 452.56, ALogP 2.36, HBA 4, HBD 5, PSA 132.35, QED 0.37
Compound (SMILES): CC1c2ccccc2CCN1CCCCOc1ccc(-c2coc3cc(OCCCCN4CCc5ccccc5C4C)cc(O)c3c2=O)cc1
InChIKey: ZGXSCBBSDIABRW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 672.87, ALogP 8.72, HBA 7, HBD 1, PSA 75.38, QED 0.13
Compound (SMILES): Cc1c(Cc2ccc(OC(F)(F)F)cc2)c(=O)oc2cc(OCC(O)CN3CCC(C(N)=O)CC3)ccc12
InChIKey: JZHFBYJXKDDCIX-UHFFFAOYSA-N
Target: Envelope glycoprotein (SINGLE PROTEIN), Lake Victoria marburgvirus (strain Musoke-80) (MARV) (Marburg virus (strainKenya/Musoke/1980))
UniProt: P35253
Assay: Inhibition of envelope glycoprotein in HIV pseudotyped Marburgvirus infected in human A549 cells assessed as reduction in virus entry measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 534.53, ALogP 3.53, HBA 7, HBD 2, PSA 115.23, QED 0.4
Compound (SMILES): CC1(C)C(=O)C(C)(C)c2cc(C(=O)Nc3ccc(C(=O)O)cc3)ccc21
InChIKey: KFBPBWUZXBYJDG-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Affinity On-target Cellular interaction: (Reporter gene assay (HEK293T cells)) EUB0000565a RARA
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 351.4, ALogP 3.78, HBA 3, HBD 2, PSA 83.47, QED 0.88
Compound (SMILES): Cc1cn(CCCCNC(=O)c2ccccc2-c2cncc(C(=O)NCCCN3CCCC3)c2)c2ccccc12
InChIKey: GPQLUDWJYWOBIC-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of SMYD2 (unknown origin) transfected in human U2OS cells assessed as inhibition of methylation of monomethyl p53 peptide incubated for 24 hrs by immunofluorescence assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 537.71, ALogP 5.44, HBA 5, HBD 2, PSA 79.26, QED 0.24
Compound (SMILES): CCCCOc1nc(C(F)(F)F)ccc1CNC(=O)Nc1cccc2c(=O)[nH]ccc12
InChIKey: LWNZEOFFGBIQIK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 expressed in CHO cells assessed as stimulation of calcium uptake by 45Ca2+ uptake assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 434.42, ALogP 4.44, HBA 4, HBD 3, PSA 96.11, QED 0.48
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCNCC4)cc3)cc3c2c(C)cn3C(C)C)c(=O)[nH]1
InChIKey: FIMUWTGRAKIIDX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of human EZH2 (2 to 746 residues) expressed in baculovirus infected insect cells using histone H3 as substrate preincubated for 10 mins followed by S-adenosyl-L-[methyl-3H]methionine and measured after 60 mins by radiometric HotSpot assay
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 511.67, ALogP 4.84, HBA 5, HBD 3, PSA 82.16, QED 0.35
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2cc(C)ccc2OC)[nH]1
InChIKey: BMBFIGDBLWWCBK-RPBOFIJWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using compound purified by microgram-scale HPLC work-flow
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 508.71, ALogP 5.6, HBA 5, HBD 2, PSA 87.32, QED 0.34
Compound (SMILES): COc1ccc(S(=O)(=O)NC(=O)c2cc3c(Nc4cccc(OC)c4)ccc(C#N)c3[nH]2)cc1
InChIKey: XEIRTBFZRWJZLI-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli BL21(DE3) using FBP as substrate in presence of PGI and G6PDH by spectrophotometric method
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 476.51, ALogP 3.92, HBA 7, HBD 3, PSA 133.31, QED 0.37
Compound (SMILES): FC1(F)CCN(Cc2cncc(-c3ccc4[nH]nc(-c5cc6cccnc6[nH]5)c4n3)c2)C1
InChIKey: ZGWXWDROUNEVKW-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 431.45, ALogP 4.4, HBA 5, HBD 2, PSA 86.38, QED 0.44
Compound (SMILES): CC1CCC(=O)C(C2CC(=O)N(Cc3ccccc3)C2=O)C1
InChIKey: TXMRIYTVMYYHRE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of sheep COX1 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by UV-visible spectrophotometric method
Measurement: IC50 = 51520 nM (pChEMBL 4.289999961853027)
Descriptors: MW 299.37, ALogP 2.57, HBA 3, HBD 0, PSA 54.45, QED 0.81
Compound (SMILES): CCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O)C(C)C
InChIKey: BSQXQRKIYSOJAC-XBLIBANTSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I] [NIe75, Tyr77]Pyr-apelin-13 from YFP-tagged human APJ receptor expressed in HEK293 cell membranes incubated for 1 hr by gamma counting based Cheng-Prusoff equation analysis
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 1147.39
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1)C(c1ccccc1)N(C(=O)c1ccccc1I)c1ccccc1
InChIKey: MIENZPZOHXCZQM-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9 (unknown origin) by colorimetric assay
Measurement: IC50 = 4.49 nM (pChEMBL 8.350000381469727)
Descriptors: MW 577.38, ALogP 6.23, HBA 4, HBD 1, PSA 92.55, QED 0.16
Compound (SMILES): COc1ccccc1N1CCN(CCCCCC(=O)Nc2ccc(C(=O)OC(C)(C)C)cc2)CC1.Cl
InChIKey: YFEPBICRLHIIDU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cells measured after 1 hr by microbeta counting method
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 481.64, ALogP 4.97, HBA 6, HBD 1, PSA 71.11, QED 0.38
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCNC(=O)COC(=O)C(C)(C)CCCOc1cc(C)ccc1C)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(C)O)C(C)O)C(C)C)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=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(=O)O
InChIKey: XFUDNQGNZCFTNL-DCWDLTLNSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 60 mins by HTRF assay
Measurement: EC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 4881.43
Compound (SMILES): Cc1nc(OCc2ccc(F)cc2)c(C(=O)NC2CCCCCC2)cc1-c1ccc(F)cc1
InChIKey: CWCNFLHREXQUPX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1R expressed in CHO cell membranes incubated for 90 mins
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 450.53, ALogP 6.37, HBA 3, HBD 1, PSA 51.22, QED 0.44
Compound (SMILES): CCOP(=O)(Cc1ccc(Nc2ncc3scc(-c4ccccc4OC)c3n2)cc1)NC
InChIKey: JHGVHNNCSQFDDF-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of N-terminal GST-fused human truncated FAK (376 to 1052 residues) expressed in baculovirus expression system using tyrosine kinase peptide as substrate measured after 50 mins in presence of ATP by homogenous time resolved flourescence assay
Measurement: IC50 = 183.6 nM (pChEMBL 6.739999771118164)
Descriptors: MW 468.52, ALogP 6.06, HBA 7, HBD 2, PSA 85.37, QED 0.29