lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S(=O)(c1ccc(Oc2cc(F)cc(Cl)c2)c(C(F)F)c1)C(F)(F)F
InChIKey: YFYNWXCRDHBCSY-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Scintillation Proximity Assay (SPA): HIF-2a: The total assay volume was about 100 uL in the following configuration: 2 uL compound in 100% DMSO, 88 uL buffer with protein and probe and 10 uL of SPA beads. The compound was diluted in a master plate consisting of a 10-point dose response with a 3-fold compound dilution from 100 nM to 5 nM. Assays were run on a 96-well plate in which one column, designated as the high signal control, contained DMSO with no compound and another column, designated as the low signal control, contained no protein. Prior to plating out of compound, a buffer solution, consisting of 25 mM TRIS pH 7.5 (Sigma), 150 mM NaCl (Sigma), 15% Glycerol (Sigma), 0.15% BSA (Sigma), 0.001% Tween-20 (Sigma), 150 nM Compound 183 and 100 nM HIF-2Î± HIS TAG-PASB Domain, was made and allowed to equilibrate for 30 minutes. Compounds that were to be tested were then plated in to a 96-well white clear bottom Isoplate-96 SPA plate (Perkin Elmer). To the compounds, 88 uL of the buffer solution was then added, the plate was covered with a plastic cover and then aluminum foil, placed onto a shaker and equilibrated for 1 hour. After equilibration, 10 uL of a 2 mg/mL solution of YSi Cu His tagged SPA beads (Perkin Elmer) were then added to each well of the plate, covered and equilibrated for another 2 hours. The plates were then removed from the shaker, placed into a 1450 LSC and luminescence counter MicroBeta Trilux (Perkin Elmer) to measure the extent of probe displacement.
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 404.71, ALogP 5.5, HBA 3, HBD 0, PSA 43.37, QED 0.63
Compound (SMILES): CC(C)(C)[Si](C)(C)O[C@@H]1COC(=O)/C1=C/C[C@@H]1[C@]2(CC[C@@H]3[C@](C)(CO)[C@H](O)CC[C@]31C)CO2
InChIKey: QEVMEDXXEZKAFO-SSGWBGPFSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IFNgamma-stimulated STAT3 activation in human HeLa cells incubated with IFNgamma for 16 hrs followed by compound addition measured after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 480.72
Compound (SMILES): C[C@H](NC(=O)[C@H](CC(=O)NCC(C)(C)C)NC(=O)c1ccc(C(=O)NO)cc1)C(=O)NCc1ccccc1
InChIKey: CMINWSPSBRREEO-UWJYYQICSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of C-terminal His-tagged recombinant human HDAC8 expressed in baculovirus infected insect cells using RHKK(Ac)AMC as substrate by fluorescence-based assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 525.61, ALogP 1.28, HBA 6, HBD 6, PSA 165.73, QED 0.19
Compound (SMILES): CN(C)CCC(=O)N[C@H]1c2ccccc2C[C@@H]1NC(=O)c1cc2cc(F)c(F)cc2[nH]1
InChIKey: IJOSYADMFNZQEX-UGKGYDQZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor assessed as intracellular myo-IP1 secretion after 90 mins by HTRF analysis
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 426.47, ALogP 2.91, HBA 3, HBD 3, PSA 77.23, QED 0.57
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: ZYYOWOHGTDWIPC-FKRLEHQTSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Displacement of [3H]-NMU-8 from human NMUR2 expressed in HEK293 cell membranes after 3 hrs by microscintillation counting
Measurement: IC50 = 1649 nM (pChEMBL 5.78000020980835)
Descriptors: MW 1155.37
Compound (SMILES): OB1OCc2ccc(NC(=S)Nc3ccc(Cc4ccccc4)cc3)cc21
InChIKey: UUKUJUWSPSBELY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 1305 nM (pChEMBL 5.880000114440918)
Descriptors: MW 374.27
Compound (SMILES): Cc1cc(-c2cccc(S(=O)(=O)NC(=O)[C@@H](N)CC(C)C)c2)ncn1
InChIKey: WFMRGBKBWNOUHS-HNNXBMFYSA-N
Target: Leucine--tRNA ligase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P07813
Assay: Displacement of IK-698 from Escherichia coli LeuRS by isothermal titration calorimetric calorimetry
Measurement: Kd = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 362.46, ALogP 1.63, HBA 6, HBD 2, PSA 115.04, QED 0.81
Compound (SMILES): C=C1CC[C@H]2[C@@](C)(CCC(=O)[C@@]2(C)CO)[C@@H]1C/C=C1/C(=O)OC[C@@H]1O[Si](C)(C)C(C)(C)C
InChIKey: SCAKGIWGQUBTJI-LKWMMUANSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IFNgamma-stimulated STAT3 activation in human HeLa cells incubated with IFNgamma for 16 hrs followed by compound addition measured after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.7
Compound (SMILES): O=C1COCCN1c1ccc(Nc2nc(Cl)nc(N3CCCC3)n2)cc1
InChIKey: XUCNQRWIELTSLI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate incubated for 10 mins followed by substrate addition and measured after 2 mins by EIA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.83, ALogP 2.23, HBA 7, HBD 1, PSA 83.48, QED 0.88
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCN(C(C)C)CC3)cc2F)c1
InChIKey: ODQVPYNCHSLNGV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of GST-tagged PI3Kalpha PH domain (unknown origin) using PIP2 as subtrate after 1 hr in presence of biotin-labeled PIP3 by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 584.72, ALogP 3.45, HBA 9, HBD 1, PSA 100.13, QED 0.41
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)NCC(=O)NCCCC(=O)N[C@H](CCCCNC(=O)CCNC(=O)CNC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
InChIKey: UDBIJPQSZFDBEE-YBIRDAGESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-diprenorphine from human MOR expressed in CHO cell membranes after 80 mins by scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1343.55
Compound (SMILES): O=[N+]([O-])c1ccc(Sc2nnc(COc3ccccc3)n2-c2ccccc2)c2ncccc12
InChIKey: RVYWJVIYWKCDEE-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 using alpha-tubulin as substrate by coupled enzymatic analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 455.5, ALogP 5.45, HBA 8, HBD 0, PSA 95.97, QED 0.24
Compound (SMILES): CNC(=O)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(N)=O
InChIKey: FFQGBOBZPKTTTD-QVWIHFFISA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Agonist activity at human NMUR2 expressed in HEK293 cells assessed as IP3 accumulation after 60 mins in presence of myo-[2-3H(N)]inositol by scintillation proximity assay
Measurement: EC50 = 51.2 nM (pChEMBL 7.289999961853027)
Descriptors: MW 1167.38
Compound (SMILES): Nc1nc(NCc2ccccn2)nc2sc(-c3ccco3)nc12
InChIKey: WEHYNQFWCGHDQS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inverse agonist activity at human adenosine A2A receptor expressed in CHO cells assessed as inhibition of cAMP accumulation measured after 150 mins in presence of [3H]cAMP by scintillation counting method
Measurement: IC50 = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 324.37, ALogP 2.94, HBA 8, HBD 2, PSA 102.75, QED 0.59
Compound (SMILES): CC(=O)c1cc2cc([N+](=O)[O-])c(Cl)cc2oc1=O
InChIKey: USZYPTIAKJKXMY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 267.62, ALogP 2.56, HBA 5, HBD 0, PSA 90.42, QED 0.36
Compound (SMILES): O=C(O)[C@@H]1CCCN(CCC#Cc2ccc(/N=N/c3cccc4ccccc34)cc2)C1
InChIKey: RQGXCCZEKTTXDP-RBGJJZJSSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT4 expressed in HEK293 cells assessed as reduction in [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA addition measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 411.51, ALogP 5.79, HBA 4, HBD 1, PSA 65.26, QED 0.43
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2cc(Cl)c(CN3CCN(C(C)C)CC3)cc2F)c1
InChIKey: IFEAOQLGRZDCAT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of GST-tagged PI3Kalpha PH domain (unknown origin) using PIP2 as subtrate after 1 hr in presence of biotin-labeled PIP3 by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 619.16, ALogP 4.11, HBA 9, HBD 1, PSA 100.13, QED 0.38
Compound (SMILES): CC(=O)N1CCN(C(=O)c2ccc(S(N)(=O)=O)cc2)C[C@H]1Cc1ccccc1
InChIKey: YHSOVHWCSACWJK-GOSISDBHSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 55.6 nM (pChEMBL 7.25)
Descriptors: MW 401.49, ALogP 1.25, HBA 4, HBD 1, PSA 100.78, QED 0.83
Compound (SMILES): CC(C)(C)C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(C4(C)COC4)cc3)C[C@@]21C
InChIKey: WQNUAPOSCOLKRZ-WMQBTLKUSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: In Vitro GR Luciferase Reporter Assay: Cell Line: CHO-K1-GR-MMTV-Luc reporter cellsCulture Media: DMEM (with phenol red)+10% FBSAssay Media: DMEM (without phenol red)+10% CSSCulture CHO-K1-GR-MMTV-Luc reporter cells in 15 cm plates in Culture Media at conditions less than 90% confluence.Prepare 200×DMSO 1:5 serial dilutions of control and test compounds in 96-well non-sterile V bottom plate in DMSO, 8 serial dilutions for each compound.Prepare 5× Assay Media diluted compound serial dilutions in 96-well non-sterile V bottom plate: Add 97.5 uL/well of Assay Media into 96-well then add 2.5 ul of 200× concentration of compounds and mix well.Seed cells for Antagonist Assay: 1.5×106 CHO-K1-GR-MMTV-Luc reporter cells were seeded in a Corning 3707 flat clear bottom 384-well white TC plate in 20 ul of Assay Media containing 12.5 nM Dexamethasone (final concentration=10 nM).Add compounds: 5 ul of assay media diluted compounds were added to appropriate wells and followed a quick spin (1000 rpm, 10 sec) to bring media and cells to the bottom of plate. The plates were covered with SealMate film to avoid evaporation and placed in 37° C. incubator for approximately 18-24 hours.Read plates: Equilibrate appropriate amount of Promega OneGlo luciferase reagent to room temperature. Remove the plates from incubator and add 25 uL of OneGlo reagent/well by multiple channel pipette and read the plates with Tecan F500 luminometer within 3 minutes.The ability of the compounds disclosed herein to inhibit GR activity was quantified and the respective IC50 value was determined.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 498.71, ALogP 6.65, HBA 3, HBD 1, PSA 46.53, QED 0.46
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CCc3nc4c(c(=O)[nH]3)CCC4)c(F)c2)o1)C(C)C
InChIKey: PVOUPAMSPXMBHC-QHCPKHFHSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of recombinant human MMP8 expressed in mouse NS0 cells using Knight substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 480.54, ALogP 2.94, HBA 5, HBD 3, PSA 117.09, QED 0.46
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](NC(=O)c2ccncc2)CC[C@@]3(O)[C@H]1C5
InChIKey: RJBNFBRANJUKBQ-URJOCYJQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Agonist activity at mouse MOR expressed in CHO cell membranes assessed as induction of [35S]GTPgammaS binding after 90 mins by scintillation spectroscopy
Measurement: EC50 = 26.42 nM (pChEMBL 7.579999923706055)
Descriptors: MW 407.47, ALogP 1.37, HBA 6, HBD 3, PSA 94.92, QED 0.7
Compound (SMILES): CN1CCO[C@@H](C(=O)N[C@H]2c3ccccc3C[C@@H]2NC(=O)c2ccc3c(ccn3C)c2)C1
InChIKey: SQZANCWDFOCKIV-WWNPGLIZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor assessed as intracellular myo-IP1 secretion after 90 mins by HTRF analysis
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 432.52, ALogP 2.02, HBA 5, HBD 2, PSA 75.6, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3)C[C@@H]2Cc2ccccc2)cc1
InChIKey: SUABTRANGSWJMA-NRFANRHFSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 330.3 nM (pChEMBL 6.480000019073486)
Descriptors: MW 499.61, ALogP 2.09, HBA 5, HBD 1, PSA 117.85, QED 0.56
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3ncc(C)c(=O)[nH]3)c(F)c2)o1)C(C)C
InChIKey: STZZWMJHBWEHHQ-IBGZPJMESA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of recombinant human MMP14 expressed in Escherichia coli using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 472.54, ALogP 3.27, HBA 6, HBD 3, PSA 117.09, QED 0.34
Compound (SMILES): Nc1nc(NCc2cccs2)nc2sc(-c3cccs3)nc12
InChIKey: USNKOSVFZIVLHG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inverse agonist activity at human adenosine A2A receptor expressed in CHO cells assessed as inhibition of cAMP accumulation measured after 150 mins in presence of [3H]cAMP by scintillation counting method
Measurement: IC50 = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 345.48, ALogP 4.07, HBA 8, HBD 2, PSA 76.72, QED 0.58
Compound (SMILES): O=S(=O)(Nc1ccc2oc(-c3ccc(NS(=O)(=O)c4cccc5nonc45)cc3)nc2c1)c1ccc(Cl)s1
InChIKey: OCVPTBVNAPSTBP-UHFFFAOYSA-N
Target: Thiosulfate sulfurtransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16762
Assay: Inhibition of refolded rhodanese (unknown origin) preincubated with Escherichia coli GroEL/GroES for 60 mins by measuring MDH enzyme activity using sodium mesoxalate as substrate after 20 to 40 mins by spectrometric analysis
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 588.05, ALogP 5.35, HBA 10, HBD 2, PSA 157.29, QED 0.25
Compound (SMILES): Cc1ccn2nc([C@H](C)Nc3ncnc4[nH]cc(-c5cccc6[nH]ccc56)c34)n(-c3ccccc3)c(=O)c12
InChIKey: DQFBCPJYUUEXAD-SFHVURJKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human N-terminal His6-tagged full length p110gamma using PIP2 as substrate preincubated for 30 mins followed by substrate addition by HTRF assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 500.57, ALogP 5.39, HBA 7, HBD 3, PSA 108.69, QED 0.29
Compound (SMILES): Cc1nn(-c2ccc(C(=O)O)cc2)c2c1c(=O)oc1ccccc12
InChIKey: YYHWWPGUGBLOMA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 320.3, ALogP 3.14, HBA 5, HBD 1, PSA 85.33, QED 0.57
Compound (SMILES): Cn1ccc(COc2cnc(C(N)=O)cc2-c2ccc(F)cc2)n1
InChIKey: SSSNPJKQBYVHBV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Negative allosteric modulation of mGlu4R (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 326.33, ALogP 2.3, HBA 5, HBD 1, PSA 83.03, QED 0.78
Compound (SMILES): Cc1nc(NC(=O)[C@@H](N)[C@@H](C)O)sc1-c1cnc(Cl)c(NS(=O)(=O)c2ccccc2)c1
InChIKey: GMFGIAAVYFVKEH-ABAIWWIYSA-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 preincubated for 1 hr followed by substrate addition and measured after 1 hr in presence of 50 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 751 nM (pChEMBL 6.119999885559082)
Descriptors: MW 481.99, ALogP 2.61, HBA 8, HBD 4, PSA 147.3, QED 0.38
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc4ccccc4c(=O)[nH]3)c(F)c2)o1)C(C)C
InChIKey: FFBVONWPZBISIM-QFIPXVFZSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of recombinant human MMP8 expressed in mouse NS0 cells using Knight substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 508.58, ALogP 4.11, HBA 6, HBD 3, PSA 117.09, QED 0.24
Compound (SMILES): CC(C)[C@@H](CO)NC(=O)c1nn(-c2c[n+]([O-])ccn2)c2c1C[C@@H]1C[C@H]21
InChIKey: VEKYOUZLIUEJTC-GMXVVIOVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Agonist activity at recombinant rat CB1 receptor expressed in HEK293 cells assessed as increase in beta arrestin recruitment measured after 2 to 3 hrs by PathHunter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.39, ALogP 0.31, HBA 6, HBD 2, PSA 106.98, QED 0.6
Compound (SMILES): Cc1ccc(-c2coc3cc4oc(=O)c(CC(=O)Nc5ccc(S(N)(=O)=O)cc5)c(C)c4cc23)cc1
InChIKey: HNDIGTHNGRPZML-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human carbonic anhydrase 12 by stopped flow CO2 hydration method
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 502.55, ALogP 4.65, HBA 6, HBD 2, PSA 132.61, QED 0.34
Compound (SMILES): COc1cccc(-n2nc(C(=O)NCCCCCC(=O)NO)nc2-c2cc(OC)c(OC)c(OC)c2)c1
InChIKey: KAERXSYXPLNYFJ-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 in human HeLa cells after 72 hrs by ELISA
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 513.55, ALogP 2.76, HBA 10, HBD 3, PSA 146.06, QED 0.18
Compound (SMILES): CCN(c1ccnc(-c2ccc(CN3CCN(C(C)C)CC3)cc2F)c1)S(=O)(=O)c1cc(N2CCOCC2)cnc1OC
InChIKey: WURRUHUPKKCLJB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of GST-tagged PI3Kalpha PH domain (unknown origin) using PIP2 as subtrate after 1 hr in presence of biotin-labeled PIP3 by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 612.77, ALogP 3.87, HBA 9, HBD 0, PSA 91.34, QED 0.34
Compound (SMILES): COc1ncc(-c2cc(OC3CCOCC3)c3nc(N)nc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: FEHPMLVVSQNYOF-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin) using FAM-labeled peptide as substrate by mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 557.58, ALogP 4.23, HBA 9, HBD 2, PSA 138.55, QED 0.34
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N2CCC(CN3CCN(C)CC3)C2=O)cc1)c1ccccc1
InChIKey: VPZDWQHUUTZTSQ-FLWNBWAVSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant FGFR1 (unknown origin) by off-chip mobility shift assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 565.67, ALogP 4.01, HBA 7, HBD 2, PSA 94.22, QED 0.33
Compound (SMILES): N#CCO[C@H](C(=O)O)[C@H](N)C(=O)O
InChIKey: GJJKATZBLBTZJD-IMJSIDKUSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Inhibition of human EAAT1 expressed in HEK293 cells assessed as reduction in [3H]-D-Asp uptake incubated for 4 mins by scintillation counting method
Measurement: IC50 = 6918.31 nM (pChEMBL 5.159999847412109)
Descriptors: MW 188.14, ALogP -1.61, HBA 5, HBD 3, PSA 133.64, QED 0.47
Compound (SMILES): Cc1nnn2c1-c1ccc(C(=O)NCc3ccccc3)cc1N(c1ccc(Cl)cc1)CC2
InChIKey: MRXGSXIGPZYETN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human His-tagged Brd4 bromodomain 2 expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by addition of biotinylated acetyl-histone H4 peptide and measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 443.94, ALogP 4.99, HBA 5, HBD 1, PSA 63.05, QED 0.48
Compound (SMILES): Cl.NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(OCC(O)CNCc3ccccc3)cc2)cc1
InChIKey: PBKZJLTUSAXOPY-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H]-CGP12177 from human beta1 ADR expressed in HEK293T cell membranes after 90 mins by scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 483.59, ALogP 1.84, HBA 6, HBD 4, PSA 130.75, QED 0.31
Compound (SMILES): COCc1ccc(-c2cc3c(N[C@@H](C)c4ccn(C)n4)c(C(N)=O)cnc3cc2F)cn1
InChIKey: XHNKFGYYGPLYPT-ZDUSSCGKSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of C-terminal FLAG-tagged recombinant mTOR (1362 to 2549 residues) (unknown origin) using Biotin-Ahx-Lys-Lys-Ala-Asn-Gln-Val-Phe-Leu-Gly-Phe-Thr-Tyr-Val-Ala-Pro-Ser-Val-Leu-Glu-Ser-Val-Lys-Glu-NH2 as substrate after 90 mins by AlphaScreen assay
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 434.48, ALogP 3.59, HBA 7, HBD 2, PSA 107.95, QED 0.46
Compound (SMILES): Nc1oncc1-c1ccccc1
InChIKey: HFTKSZSXETZARM-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 160.18, ALogP 1.92, HBA 3, HBD 1, PSA 52.05, QED 0.69
Compound (SMILES): Cc1nnn2c1-c1ccc(CO)cc1N(c1ccc(Cl)cc1)CC2
InChIKey: ORTRBMKXQWFMTN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human His-tagged Brd4 bromodomain 2 expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by addition of biotinylated acetyl-histone H4 peptide and measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 340.81, ALogP 3.55, HBA 5, HBD 1, PSA 54.18, QED 0.77
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1nsnc1O
InChIKey: DWGCYTWMYJCZRX-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta in human Jurkat cells assessed as reduction in TNFalpha-stimulated IkBalpha degradation preincubated for 60 mins followed by TNFalpha stimulation for 20 mins by immunoblot analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 289.24, ALogP 2.51, HBA 5, HBD 2, PSA 75.11, QED 0.89
Compound (SMILES): N[C@H](C(=O)O)[C@H](OCc1ccco1)C(=O)O
InChIKey: SKGTVOYHLSKZHI-BQBZGAKWSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Inhibition of human EAAT1 expressed in HEK293 cells assessed as reduction in [3H]-D-Asp uptake incubated for 4 mins by scintillation counting method
Measurement: IC50 = 3019.95 nM (pChEMBL 5.519999980926514)
Descriptors: MW 229.19, ALogP -0.34, HBA 5, HBD 3, PSA 122.99, QED 0.61
Compound (SMILES): O=C(O)c1nc2ccccc2nc1Nc1ccccc1O
InChIKey: XVRFKJJGGJBRMI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of recombinant human haspin kinase domain (470 to 798 residues) expressed in bacterial expression system using histone H3 peptide as substrate after 30 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 281.27, ALogP 2.78, HBA 5, HBD 3, PSA 95.34, QED 0.64
Compound (SMILES): CNc1nc(C)c2cc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4F)c3)cc(OC3CCOCC3)c2n1
InChIKey: IEDGFXCUFJCEAP-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin) using FAM-labeled peptide as substrate by mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 571.61, ALogP 4.69, HBA 9, HBD 2, PSA 124.56, QED 0.31
Compound (SMILES): O=[N+]([O-])c1ccc(Nc2ccc(N3CC4CC(C3)N4)cn2)cc1
InChIKey: ZQHLHLOXNNOIQM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR expressed in rat GH4C1 cells assessed as inward channel current amplitude at -70 mV holding potential by whole cell electrophysiology method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 311.35, ALogP 2.28, HBA 6, HBD 2, PSA 83.33, QED 0.67
Compound (SMILES): Nc1oncc1-n1cc(F)cn1
InChIKey: YCBKZPFCIBXKIG-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 168.13, ALogP 0.58, HBA 5, HBD 1, PSA 69.87, QED 0.68
Compound (SMILES): O=c1cc(OCCOc2ccccc2)ccn1-c1ccc(F)cc1
InChIKey: CPJCFTRBQVGKHQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as increase in glutamate induced-calcium mobilization preincubated for 2.3 mins followed by glutamate addition measured for 1.9 mins by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 325.34, ALogP 3.43, HBA 4, HBD 0, PSA 40.46, QED 0.65
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1Br
InChIKey: QKIXSEIIKHMOKR-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase 5B (40 to 317 residues) expressed in Escherichia coli Rosetta 2 (DE3) strain in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 414.12, ALogP 2.39, HBA 3, HBD 2, PSA 89.26, QED 0.73
Compound (SMILES): C=CC(=O)Nc1cc(-n2c(=O)ccc3cnc4ccc(-n5cccn5)cc4c32)ccc1C
InChIKey: SVIHDEUPJUWZRH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Inhibition of recombinant full length His-tagged human BLK expressed in baculovirus expression system using poly (4:1 Glu, Tyr) as substrate preincubated for 1 hr followed by substrate addition measured after 1 hr by ADP-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.46, ALogP 4.16, HBA 6, HBD 1, PSA 81.81, QED 0.35
Compound (SMILES): Cl.O=C(O)CNC(=O)c1c(O)cc(CCc2ccccc2)n2ncnc12
InChIKey: BPZAJOSLAXGKFI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.34, ALogP 1.03, HBA 6, HBD 3, PSA 116.82, QED 0.62
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)ccc3cnc4ccc(-c5ccc(N)nc5)cc4c32)c1
InChIKey: JGLBGBDMKMGQFA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant full length His-tagged human BTK expressed in baculovirus expression system using poly (4:1 Glu, Tyr) as substrate preincubated for 1 hr followed by substrate addition measured after 1 hr by ADP-glo assay
Measurement: IC50 = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 433.47, ALogP 4.31, HBA 6, HBD 2, PSA 102.9, QED 0.32
Compound (SMILES): Cc1nnn2c1-c1ccc(C(=O)O)cc1N(c1ccc(Cl)cc1)CC2
InChIKey: QXUMXOZTPSIGSM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human His-tagged Brd4 bromodomain 2 expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by addition of biotinylated acetyl-histone H4 peptide and measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 354.8, ALogP 3.76, HBA 5, HBD 1, PSA 71.25, QED 0.76
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1c(O)nnn1Cc1ccccc1
InChIKey: UHUYUGANTDDPEB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as reduction in PGF2alpha production by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.31, ALogP 3.3, HBA 5, HBD 2, PSA 80.04, QED 0.75
Compound (SMILES): O=C1NC(SCc2ccccc2)=N/C1=C\c1cccc(OCc2ccc(Cl)cc2)c1
InChIKey: GGEPANYEGFGAAU-HMAPJEAMSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 434.95, ALogP 5.68, HBA 4, HBD 1, PSA 50.69, QED 0.51
Compound (SMILES): COCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Cl
InChIKey: WVMBHAOCSXODMK-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Binding affinity to recombinant C-terminal His6-tagged full-length human carbonic anhydrase 5A expressed in Escherichia coli BL21 (DE3) strain in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 3450 nM (pChEMBL 5.460000038146973)
Descriptors: MW 327.19, ALogP 1.02, HBA 4, HBD 2, PSA 98.49, QED 0.79
Compound (SMILES): C#CCO[C@H](C(=O)O)[C@H](N)C(=O)O
InChIKey: HCNYCPKRZDPBQG-WHFBIAKZSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Inhibition of human EAAT1 expressed in HEK293 cells assessed as reduction in [3H]-D-Asp uptake incubated for 4 mins by scintillation counting method
Measurement: IC50 = 2691.53 nM (pChEMBL 5.570000171661377)
Descriptors: MW 187.15, ALogP -1.5, HBA 4, HBD 3, PSA 109.85, QED 0.45
Compound (SMILES): O=c1cc(-c2ccccc2)[nH]c2nc(SCc3nc4ccccc4[nH]3)nn12
InChIKey: KDTKXHZGLKGSRG-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human SW620/Ad300 cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 at 20 uM after 72 hrs by MTT assay (Rvb = 6.15 +/- 0.63 microM)
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 374.43, ALogP 3.25, HBA 6, HBD 2, PSA 91.73, QED 0.47
Compound (SMILES): c1ccc2c(c1)CN[C@@H](CN(CCCN1CCNCC1)[C@H]1CCCc3cccnc31)C2
InChIKey: SPZGRPOIKPGRQR-RPBOFIJWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of mu opioid receptor (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 419.62, ALogP 2.77, HBA 5, HBD 2, PSA 43.43, QED 0.72
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(-c3cc(C#N)cnc3OCC(F)(F)F)cs2)cc1
InChIKey: WRBTZUDQYOBYPO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Inverse agonist activity at His6-tcs-human RORalpha LBD assessed as inhibition of biotinylated PGC1alpha (130 to 154 residues) peptide recruitment incubated for 1 hr by HTRF-FRET assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 509.53, ALogP 4.6, HBA 7, HBD 1, PSA 109.15, QED 0.48
Compound (SMILES): Nc1nc(NCc2cccnc2)nc2sc(-c3ccco3)nc12
InChIKey: UFMNYHKCNGBYQL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes measured after 90 mins by scintillation counting method
Measurement: Ki = 7.12 nM (pChEMBL 8.149999618530273)
Descriptors: MW 324.37, ALogP 2.94, HBA 8, HBD 2, PSA 102.75, QED 0.59
Compound (SMILES): NC[C@H]1CC[C@H](CN(C[C@H]2Cc3ccccc3CN2)[C@H]2CCCc3cccnc32)CC1
InChIKey: GRSKXOFKOCSQIF-ZEZQGNGESA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 418.63, ALogP 4.24, HBA 4, HBD 2, PSA 54.18, QED 0.74
Compound (SMILES): O=C(NC1CCCCCC1)c1c(-c2ccccc2)c(-c2ccccc2)cn(Cc2ccc(F)cc2)c1=O
InChIKey: NVXJDTWWJBXSEN-UHFFFAOYSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV23
Assay: Inhibition of human ABHD6 expressed in HEK293 cells using 2-OG as substrate preincubated for 30 mins followed by substrate addition and measured after 5 mins by liquid scintillation spectroscopic method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.61, ALogP 6.82, HBA 3, HBD 1, PSA 51.1, QED 0.3
Compound (SMILES): N#Cc1ccc(-c2nc(Nc3cc(C4CC4)[nH]n3)c3cc(Cl)ccc3n2)cc1
InChIKey: KCPRSPILMCRMSU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of recombinant SRC (unknown origin) using polyE4Y as substrate by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 386.85, ALogP 5.17, HBA 5, HBD 2, PSA 90.28, QED 0.5
Compound (SMILES): Nc1ccc2c(c1)B(O)OC2
InChIKey: USCKQKQTFCBECF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 9435 nM (pChEMBL 5.03000020980835)
Descriptors: MW 148.96
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N[C@@H]3Cc4ccccc4[C@@H]3NC(=O)CCN(C)C)cc2c1
InChIKey: IVSKBLPKDGJOST-OFNKIYASSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 404.51, ALogP 2.94, HBA 3, HBD 3, PSA 77.23, QED 0.59
Compound (SMILES): Cc1c(-c2ccccc2)cn(Cc2ccc(F)cc2)c(=O)c1C(=O)NC1CCCCCC1
InChIKey: KNWCVSIPXAHWMH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH in human U937 cells using AEA containing [ethanolamine-1-3H]AEA as substrate preincubated for 30 mins followed by substrate addition and measured after 15 mins by liquid scintillation spectroscopic method
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 432.54, ALogP 5.46, HBA 3, HBD 1, PSA 51.1, QED 0.54
Compound (SMILES): COc1cccc(-c2ccc3c(c2)CN(Cc2ccccc2)C3)c1
InChIKey: LGSGJWDXMWVXEB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-Mesulergine from human 5-HT2C receptor expressed in HEKT cells after 90 mins by microbeta scintillation counting method
Measurement: Ki = 2582 nM (pChEMBL 5.590000152587891)
Descriptors: MW 315.42, ALogP 4.88, HBA 2, HBD 0, PSA 12.47, QED 0.68
Compound (SMILES): O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccc(-c3nc4cc(NS(=O)(=O)c5ccc(Cl)s5)ccc4o3)cc2)ccc1Cl
InChIKey: FAENQDAISVUCOZ-UHFFFAOYSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis His-tagged PtpB expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 30 mins by spectrophotometric method
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 625.49, ALogP 6.37, HBA 9, HBD 2, PSA 161.51, QED 0.15
Compound (SMILES): O=C(NO)[C@H]1C[C@H](OC(=O)N2CCCC2)CC[C@@H]1C(=O)N1CCC(c2ccccc2)CC1
InChIKey: ZQQITVPPJYESAU-HKBOAZHASA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of recombinant human C-terminal His10-tagged ADAM10 (Thr214 to Glu672 residues) expressed in baculovirus infected Sf21 cells using McaKPLGL-Dpa-AR-NH2 as substrate by fluorescence spectrophotometric method
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 443.54, ALogP 2.92, HBA 5, HBD 2, PSA 99.18, QED 0.55
Compound (SMILES): Cc1nnn2c1-c1ccc(C(=O)NS(C)(=O)=O)cc1N(c1ccc(Cl)cc1)CC2
InChIKey: SNBMTDIABWCKJS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding Assay: BRD binding and inhibition was assessed by measuring the interaction of biotinylated acetyl-histone H4 peptide (Anaspec #64989) with the BRD target protein utilising AlphaScreen® technology (Perkin Elmer). In a white 384-well low volume plate (Greiner #784076), 100 nL of compound series in DMSO (0.5% final concentration) was added to the BRD target protein (80 nM final). After 30 min incubation at RT, H4 peptide was added to a final concentration of 2.5 nM. AlphaScreen streptavidin donor beads and AlphaScreen nickel chelate acceptor beads were added to a final concentration of 10 ug/mL each and allowed to incubate in a darkened environment for 1 h at RT. Plates were read on an EnVision plate reader (Perkin Elmer) and IC50's calculated using a four parameter non-linear curve fit.These conditions are identical for all BRDs screened except BRD2D2 which uses 160 nM protein and 1.25 nM peptide.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 431.91, ALogP 2.75, HBA 7, HBD 1, PSA 97.19, QED 0.68
Compound (SMILES): O=S(=O)(c1ccc(Oc2cncc(Cl)c2)c2c1[C@H](O)C(F)(F)C2)C(F)F
InChIKey: BHVVNKUTBLIFBF-ZDUSSCGKSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Antagonist activity at HIF-2alpha in human 786-O cells assessed as free plasma adjusted EC50 for reduction in VEGFA concentration after 24 hrs by ELISA
Measurement: EC50 = 617 nM (pChEMBL 6.210000038146973)
Descriptors: MW 411.76, ALogP 3.75, HBA 5, HBD 1, PSA 76.49, QED 0.78
Compound (SMILES): CCNCC(O)COc1ccc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1.Cl
InChIKey: VDGNRINZFOHNLX-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H]-CGP12177 from human beta1 ADR expressed in HEK293T cell membranes after 90 mins by scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 421.52, ALogP 0.66, HBA 6, HBD 4, PSA 130.75, QED 0.42
Compound (SMILES): Cl.NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(OCC(O)CNCCO)cc2)cc1
InChIKey: DMCFXJFPALOEIP-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H]-CGP12177 from human beta1 ADR expressed in HEK293T cell membranes after 90 mins by scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 437.52, ALogP -0.37, HBA 7, HBD 5, PSA 150.98, QED 0.28
Compound (SMILES): Nc1nc(NCCc2ccco2)nc2sc(-c3ccco3)nc12
InChIKey: JYTHVDBRJGGODY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity against human adenosine A2A receptor expressed in CHO cells assessed as inhibition of CGS21680-stimulated cAMP accumulation measured after 150 mins in presence of [3H]cAMP by scintillation counting method
Measurement: IC50 = 4.26 nM (pChEMBL 8.369999885559082)
Descriptors: MW 327.37, ALogP 3.18, HBA 8, HBD 2, PSA 103, QED 0.58
Compound (SMILES): COc1ccncc1C#CCN.Cl.Cl
InChIKey: PHMMINVMDKDZGQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 162.19, ALogP 0.4, HBA 3, HBD 1, PSA 48.14, QED 0.61
Compound (SMILES): Cc1ccn2nc([C@H](C)Nc3ncnc4[nH]cc(-c5cc(NS(C)(=O)=O)cc6[nH]ccc56)c34)n(-c3ccccc3)c(=O)c12
InChIKey: KHJNCYCXAKBENU-SFHVURJKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human THP-1 cells assessed as reduction in M-CSF-stimulated AKT phosphorylation at Thr308 preincubated for 30 mins followed by M-CSF addition for 3 mins by ELISA
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 593.67, ALogP 4.76, HBA 9, HBD 4, PSA 154.86, QED 0.21
Compound (SMILES): CC(C)(C)[Si](C)(C)O[C@@H]1COC(=O)/C1=C/C[C@@H]1[C@]2(CC[C@@H]3[C@](C)(CO)[C@H](O)CC[C@]31C)CO2
InChIKey: QEVMEDXXEZKAFO-SSGWBGPFSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of NF-kappaB stimulated STAT3 activation in human HeLa cells incubated with NF-kappaB for 16 hrs followed by compound addition measured after 4 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 480.72
Compound (SMILES): C[C@H](NC(=O)[C@H](CC(=O)NCC(C)(C)C)NC(=O)c1ccc(C(=O)NO)cc1)C(=O)NCc1ccccc1
InChIKey: CMINWSPSBRREEO-UWJYYQICSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged recombinant human HDAC6 expressed in baculovirus infected insect cells using RHKK(Ac)AMC as substrate by fluorescence-based assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 525.61, ALogP 1.28, HBA 6, HBD 6, PSA 165.73, QED 0.19
Compound (SMILES): CN(C)CCC(=O)N[C@H]1c2ccccc2C[C@@H]1NC(=O)c1cc2cc(F)c(F)cc2[nH]1
InChIKey: IJOSYADMFNZQEX-UGKGYDQZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 426.47, ALogP 2.91, HBA 3, HBD 3, PSA 77.23, QED 0.57
Compound (SMILES): C=C1CC[C@H]2[C@@](C)(CCC(=O)[C@@]2(C)CO)[C@@H]1C/C=C1/C(=O)OC[C@@H]1O[Si](C)(C)C(C)(C)C
InChIKey: SCAKGIWGQUBTJI-LKWMMUANSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of NF-kappaB stimulated STAT3 activation in human HeLa cells incubated with NF-kappaB for 16 hrs followed by compound addition measured after 4 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.7
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCN(C(C)C)CC3)cc2F)c1
InChIKey: ODQVPYNCHSLNGV-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human N-terminal His6-tagged full length P110delta/full length untagged human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 584.72, ALogP 3.45, HBA 9, HBD 1, PSA 100.13, QED 0.41
Compound (SMILES): O=[N+]([O-])c1ccc(Sc2nnc(COc3ccccc3)n2-c2ccccc2)c2ncccc12
InChIKey: RVYWJVIYWKCDEE-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Biochemical Deacetylation Assay: Modulation of sirtuin activity by compounds was assessed using the Flour de Lys fluorescent biochemical assay in a 96-well format as described (Outeiro et al., 2007). The deacetylation reaction was performed at 37° C. for an hour in the presence of human recombinant enzymes: SIRT1 (BioMol-SE-239) 1 unit/per reaction, SIRT2 (BioMol-SE-251) 5 units/per reaction, or SIRT3 (BioMol-SE-270) 5 units/per reaction, compound of interest, standard buffer, 50 μM substrate, and 500 μM NAD+ according to the manufacturer's protocol.The neuroprotective properties of several selective sirtuin-2 (SIRT2) deacetylase inhibitors in Parkinson's and Huntington's disease models were previously characterized (Chopra et al., 2012; Luthi-Carter et al., 2010; Outeiro et al., 2007). For analyzing the SIRT2 inhibition mechanism of MIND4 in a continuous coupled enzymatic assay with an α-tubulin peptide substrate, the recombinant enzyme was prepared and its activity analyzed as described previously [Moniot, 2013]. The IC50 for MIND4 was determined using α-tubulin and NAD+ at 150 μM and 500 μM, respectively. The titration with NAD+ was performed at 150 μM α-tubulin peptide, and the peptide titration at 1 mM NAD+. Data analysis and fitting was done in Grafit 7 (Erithacus Software, Horley, UK).
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 455.5, ALogP 5.45, HBA 8, HBD 0, PSA 95.97, QED 0.24
Compound (SMILES): Nc1nc(NCc2ccccn2)nc2sc(-c3ccco3)nc12
InChIKey: WEHYNQFWCGHDQS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity against human adenosine A2A receptor expressed in CHO cells assessed as inhibition of CGS21680-stimulated cAMP accumulation measured after 150 mins in presence of [3H]cAMP by scintillation counting method
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 324.37, ALogP 2.94, HBA 8, HBD 2, PSA 102.75, QED 0.59
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CCc3nc4c(c(=O)[nH]3)CCC4)c(F)c2)o1)C(C)C
InChIKey: PVOUPAMSPXMBHC-QHCPKHFHSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP9 using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 480.54, ALogP 2.94, HBA 5, HBD 3, PSA 117.09, QED 0.46
Compound (SMILES): Nc1nc(NCc2cccs2)nc2sc(-c3cccs3)nc12
InChIKey: USNKOSVFZIVLHG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity against human adenosine A2A receptor expressed in CHO cells assessed as inhibition of CGS21680-stimulated cAMP accumulation measured after 150 mins in presence of [3H]cAMP by scintillation counting method
Measurement: IC50 = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 345.48, ALogP 4.07, HBA 8, HBD 2, PSA 76.72, QED 0.58
Compound (SMILES): O=S(=O)(Nc1ccc2oc(-c3ccc(NS(=O)(=O)c4cccc5nonc45)cc3)nc2c1)c1ccc(Cl)s1
InChIKey: OCVPTBVNAPSTBP-UHFFFAOYSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis His-tagged PtpB expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 30 mins by spectrophotometric method
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 588.05, ALogP 5.35, HBA 10, HBD 2, PSA 157.29, QED 0.25
Compound (SMILES): Cn1ccc(COc2cnc(C(N)=O)cc2-c2ccc(F)cc2)n1
InChIKey: SSSNPJKQBYVHBV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of mGlu5R (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 326.33, ALogP 2.3, HBA 5, HBD 1, PSA 83.03, QED 0.78
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc4ccccc4c(=O)[nH]3)c(F)c2)o1)C(C)C
InChIKey: FFBVONWPZBISIM-QFIPXVFZSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP9 using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 508.58, ALogP 4.11, HBA 6, HBD 3, PSA 117.09, QED 0.24