lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1cc2ncccc2c2[nH]c3ccccc3c12
InChIKey: VOQLQOPHHSWZBQ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of GST-tagged human recombinant CLK1 expressed in Escherichia coli using RS peptide as substrate incubated for 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 243.27, ALogP 3.74, HBA 2, HBD 1, PSA 52.47, QED 0.51
Compound (SMILES): CCCc1ccc(C(=O)Nc2ccccc2-c2nnn(-c3ccc(O)cc3)n2)cc1
InChIKey: VZJNOIQBYQXEEZ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human A2780/ADR cells assessed as reduction in calcien-AM efflux preincubated for 30 mins followed by calcien-AM addition measured immediately at 60 sec time interval for 60 mins by fluorescence assay
Measurement: IC50 = 434 nM (pChEMBL 6.360000133514404)
Descriptors: MW 399.45, ALogP 4.24, HBA 6, HBD 2, PSA 92.93, QED 0.51
Compound (SMILES): CCC(CC)(NC(=O)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC1(C(=O)NC(c2ccc(F)cc2)c2ccc(F)cc2)CCCC1
InChIKey: RZKSQRIPRKWVBU-MHZLTWQESA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Inhibition of C-terminal 5-FAM-WIN peptide binding to N-terminal His-tagged WDR5 (24 to 334 residues) (unknown origin) expressed in Rosetta2-(DE3) pLysS cells after 5 hrs by fluorescence polarization assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 669.82, ALogP 3.68, HBA 5, HBD 7, PSA 178.3, QED 0.08
Compound (SMILES): O=C(O)C1CN(Cc2cc3cc(-c4ccc5ccccc5c4)ccc3s2)C1
InChIKey: PQTJBCHIJUZFPZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at recombinant human S1PR1 expressed in CHO cell membranes assessed as [35S]GTP-gammaS binding measured after 1.5 hrs by TopCount scintillation counting method
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 373.48, ALogP 5.24, HBA 3, HBD 1, PSA 40.54, QED 0.53
Compound (SMILES): Cc1ccc(-n2nc(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc2=O)cc1
InChIKey: OOFUYMWCXSZCMQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H] ketanserin from 5-HT2A receptor in Sprague-Dawley rat cerebral cortex incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 55.4 nM (pChEMBL 7.260000228881836)
Descriptors: MW 462.53, ALogP 4.47, HBA 7, HBD 0, PSA 73.39, QED 0.38
Compound (SMILES): Nc1nc(-c2ccc(Cc3ccccc3)cc2)cs1
InChIKey: XYDVHKCVOMGRSY-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Binding affinity to human C-terminal his6-tagged/N-terminal T7 gene leader sequence-tagged LTA4H at 35 degC by ITC method
Measurement: Kd = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 266.37, ALogP 3.98, HBA 3, HBD 1, PSA 38.91, QED 0.78
Compound (SMILES): COc1ccc(F)c(-c2ccc(C3CCc4ccc([C@@H](CC(=O)O)C5CC5)cc4O3)cc2[C@H](OC)C(C)(C)C)c1
InChIKey: PTCZSOCIYQRSGB-XHPKOSCESA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Positive allosteric modulation of human GPR40 expressed in HEK293 cells assessed as IP1 accumulation measured after 60 mins in presence of 100% human serum by HTRF assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 546.68, ALogP 8.27, HBA 4, HBD 1, PSA 64.99, QED 0.29
Compound (SMILES): COc1ccc2[nH]c3c4ccncc4cc(C#N)c3c2c1
InChIKey: PAHHKMMVQJCPJI-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of GST-tagged human recombinant CLK1 expressed in Escherichia coli using RS peptide as substrate incubated for 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 273.3, ALogP 3.75, HBA 3, HBD 1, PSA 61.7, QED 0.57
Compound (SMILES): Cc1cccc(Nc2ccnc(Nc3ccc(N4CCN(C)CC4)cc3)n2)c1
InChIKey: NUIFHMPTQLPLND-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 using poly (Glu:Tyr) as substrate
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 374.49, ALogP 4.02, HBA 6, HBD 2, PSA 56.32, QED 0.7
Compound (SMILES): COc1ccc2c(c1)[nH]c1c3ccncc3cc(C#N)c21
InChIKey: UVJQEKJPAVSBTA-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of GST-tagged human recombinant CLK1 expressed in Escherichia coli using RS peptide as substrate incubated for 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 273.3, ALogP 3.75, HBA 3, HBD 1, PSA 61.7, QED 0.57
Compound (SMILES): CN(C)C(=O)Oc1ccc(C(=O)/C=C/c2ccc(N(C)C)cc2)c(O)c1
InChIKey: LFADBPDMADBCBT-KPKJPENVSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected High 5 insect cells using kynuramine as substrate incubated for 30 mins by spectrofluorometric method
Measurement: IC50 = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 354.41, ALogP 3.41, HBA 5, HBD 1, PSA 70.08, QED 0.66
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCCCCCC(=O)NO)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: KDRPKUCDDNAHNC-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) after 5 hrs by SAMDI mass spectroscopic analysis
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 485.57, ALogP 2.29, HBA 7, HBD 4, PSA 156.41, QED 0.2
Compound (SMILES): O=C(Nc1ccccc1Cl)c1ccc(OC(F)F)c(OC2CCCC2)c1
InChIKey: IOCQLERZNMLYQW-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of human PDE3B using FAM-3',5'-cAMP as substrate after 1 hr by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 381.81, ALogP 5.52, HBA 3, HBD 1, PSA 47.56, QED 0.72
Compound (SMILES): COc1cc(OC)c([C@H]2[C@H](c3ccccc3)C(=O)N2c2ccc(S(N)(=O)=O)cc2)c(OC)c1
InChIKey: QUKOYTZXZFZYPT-JTHBVZDNSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant carbonic anhydrase-4 using CO2 as substrate preincubated for 10 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 468.53, ALogP 3.23, HBA 6, HBD 1, PSA 108.16, QED 0.53
Compound (SMILES): C=CC(=O)Nc1ccccc1Oc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1OC
InChIKey: YFCMLCZAQFTXEH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of full length recombinant human GST-tagged ERK2 expressed in Escherichia coli using Ser/Thr 03 as substrate after 1 hr by Z'-Lyte assay
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 460.54, ALogP 3.9, HBA 8, HBD 2, PSA 91.85, QED 0.49
Compound (SMILES): Cn1cc(-c2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2)cn1
InChIKey: MSSFKFFUKSRZMQ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of cytoplasmic His-tagged human ErbB2 expressed in baculovirus system by z-lyte assay
Measurement: IC50 = 676 nM (pChEMBL 6.170000076293945)
Descriptors: MW 353.79, ALogP 4.57, HBA 5, HBD 1, PSA 55.63, QED 0.59
Compound (SMILES): Cn1cc(-c2ccc3ncnc(Nc4ccc5ncccc5c4)c3c2)cn1
InChIKey: FEPYBAFFXFFSLC-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of cytoplasmic His-tagged human ErbB2 expressed in baculovirus system by z-lyte assay
Measurement: IC50 = 874 nM (pChEMBL 6.059999942779541)
Descriptors: MW 352.4, ALogP 4.32, HBA 6, HBD 1, PSA 68.52, QED 0.52
Compound (SMILES): C#Cc1cccc(Nc2ncnc3ccc(-c4cnn(C)c4)cc23)c1
InChIKey: GJDYHVMPMKOHGG-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of cytoplasmic His-tagged human ErbB2 expressed in baculovirus system by z-lyte assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 325.38, ALogP 3.76, HBA 5, HBD 1, PSA 55.63, QED 0.58
Compound (SMILES): Fc1ccc(Nc2ncnc3ccc(-c4cnn(C5CCNCC5)c4)cc23)cc1Cl
InChIKey: UIVCMCJROZMDFB-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of cytoplasmic His-tagged human ErbB2 expressed in baculovirus system by z-lyte assay
Measurement: IC50 = 1202 nM (pChEMBL 5.920000076293945)
Descriptors: MW 422.9, ALogP 4.95, HBA 6, HBD 2, PSA 67.66, QED 0.49
Compound (SMILES): c1cnc2ccc(Nc3ncnc4ccc(-c5cnn(C6CCNCC6)c5)cc34)cc2c1
InChIKey: GQNNNKXWKABPNJ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of cytoplasmic His-tagged human ErbB2 expressed in baculovirus system by z-lyte assay
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 421.51, ALogP 4.71, HBA 7, HBD 2, PSA 80.55, QED 0.44
Compound (SMILES): COc1ccc(/C=C/CN(C)Cc2ccc3c(c2)CCCCC3)cc1.Cl
InChIKey: MVDKAMNZUXHNQB-UHDJGPCESA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Mu50 / ATCC 700699)
UniProt: Q99R76
Assay: Inhibition of CrtN in Staphylococcus aureus Mu50 assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric analysis
Measurement: IC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 335.49, ALogP 5.11, HBA 2, HBD 0, PSA 12.47, QED 0.68
Compound (SMILES): O=C(Nc1cccc(F)c1)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl
InChIKey: WFSFEJJQFJYRFU-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using LPC as substrate measured after 2 hrs by fluorescence based choline release assay
Measurement: IC50 = 43.6 nM (pChEMBL 7.360000133514404)
Descriptors: MW 433.29, ALogP 3.41, HBA 4, HBD 1, PSA 75.71, QED 0.8
Compound (SMILES): O=C(NCc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1)OCc1ccccc1
InChIKey: SAIBPCDKEKGITF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) using histone as substrate incubated for 1 hr by chemiluminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.42, ALogP 4.02, HBA 4, HBD 2, PSA 84.08, QED 0.54
Compound (SMILES): COc1cccc2c(=O)[nH]c(-c3ccc(Br)cc3)nc12
InChIKey: IRNPOAKXQQBTOH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of human PARP-2 (unknown origin) using histone as substrate incubated for 1 hr by chemiluminescence assay
Measurement: IC50 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 331.17, ALogP 3.36, HBA 3, HBD 1, PSA 54.98, QED 0.78
Compound (SMILES): COc1cccc2c(=O)[nH]c(-c3ccc(F)cc3)nc12
InChIKey: GKHVECTULDXARR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of human PARP-2 (unknown origin) using histone as substrate incubated for 1 hr by chemiluminescence assay
Measurement: IC50 = 1562 nM (pChEMBL 5.809999942779541)
Descriptors: MW 270.26, ALogP 2.74, HBA 3, HBD 1, PSA 54.98, QED 0.78
Compound (SMILES): CCc1nc(N)nc(N)c1C#CCc1cc(-c2ccccc2C(=O)O)ccc1OC
InChIKey: MUUCGSVEZHLUSR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Enzyme Inhibition: Enzyme activity and inhibition assays were performed by monitoring the NADPH-dependent reduction of dihydrofolate catalyzed by the DHFR enzyme. The rate of NADPH oxidation was measured spectrophotometrically at 340 nm in assay buffer containing 20 mM TES pH 7.0, 50 mM KCl, 10 mM 2-mercaptoethanol, 0.5 mM EDTA and 1 mg/mL bovine serum albumin. All measurements were performed at room temperature by adding pure enzyme (2 mg/mL), 100 μM NADPH and 100 μM DHF to the buffer. For inhibition assays, inhibitors, dissolved in 100% DMSO, were added to the mixture and incubated for 5 minutes before the addition of DHF. Average IC50 values and standard deviations were measured in triplicate.
Measurement: IC50 = 1577 nM (pChEMBL 5.800000190734863)
Descriptors: MW 402.45, ALogP 3.17, HBA 6, HBD 3, PSA 124.35, QED 0.56
Compound (SMILES): CCc1nc(N)nc(N)c1C#CCc1cc(-c2ccc(C(=O)O)cc2)ccc1OC
InChIKey: KQGRJTMRAQWNLV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of TMP/methicillin-resistant Staphylococcus aureus wild type DHFR assessed as oxidation of NADPH pre-incubated for 5 mins followed by dihydrofolate substrate addition
Measurement: Ki = 4.76 nM (pChEMBL 8.319999694824219)
Descriptors: MW 402.45, ALogP 3.17, HBA 6, HBD 3, PSA 124.35, QED 0.56
Compound (SMILES): CCc1nc(N)nc(N)c1C#C[C@H](C)c1cc(OC)cc(-c2ccc(C(=O)O)cc2)c1
InChIKey: OKJCHFXBCVXSIZ-AWEZNQCLSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of TMP/methicillin-resistant Staphylococcus aureus wild type DHFR assessed as oxidation of NADPH pre-incubated for 5 mins followed by dihydrofolate substrate addition
Measurement: Ki = 1.33 nM (pChEMBL 8.880000114440918)
Descriptors: MW 416.48, ALogP 3.73, HBA 6, HBD 3, PSA 124.35, QED 0.54
Compound (SMILES): CCc1nc(N)nc(N)c1C#C[C@@H](C)c1cc(OC)cc(-c2ccc(C(=O)O)cc2)c1
InChIKey: OKJCHFXBCVXSIZ-CQSZACIVSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of TMP/methicillin-resistant Staphylococcus aureus wild type DHFR assessed as oxidation of NADPH pre-incubated for 5 mins followed by dihydrofolate substrate addition
Measurement: Ki = 2.09 nM (pChEMBL 8.680000305175781)
Descriptors: MW 416.48, ALogP 3.73, HBA 6, HBD 3, PSA 124.35, QED 0.54
Compound (SMILES): COc1ccc(-c2nc(N3CCOCC3)c3nc(CN(C)c4ncc(C(=O)NO)cn4)n(C)c3n2)cc1
InChIKey: XNNZURYUKHKSRF-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of full length C-terminal His-tagged human recombinant HDAC3/NCOR2 (395 to 489 residues) expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC as substrate assessed as release of AMC preincubated for 15 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 = 2.55 nM (pChEMBL 8.59000015258789)
Descriptors: MW 505.54, ALogP 1.42, HBA 12, HBD 2, PSA 143.65, QED 0.28
Compound (SMILES): CN(Cc1nc2c(N3CCOCC3)nc(-c3ccc(N)cc3)nc2n1C)c1ncc(C(=O)NO)cn1
InChIKey: WZIGNCHAFITFNX-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of full length C-terminal His-tagged human recombinant HDAC3/NCOR2 (395 to 489 residues) expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC as substrate assessed as release of AMC preincubated for 15 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 490.53, ALogP 0.99, HBA 12, HBD 3, PSA 160.44, QED 0.2
Compound (SMILES): CN(Cc1nc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc2n1C)c1ncc(C(=O)NO)cn1
InChIKey: GWNBFGJNUNUOOI-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of full length C-terminal His-tagged human recombinant HDAC3/NCOR2 (395 to 489 residues) expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC as substrate assessed as release of AMC preincubated for 15 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 = 3.29 nM (pChEMBL 8.479999542236328)
Descriptors: MW 492.5, ALogP -0.22, HBA 14, HBD 3, PSA 186.22, QED 0.24
Compound (SMILES): COc1ccc(-c2nc(N3CCOCC3)c3nc(CN(C)c4ncc(C(=O)NO)cn4)n(C)c3n2)cn1
InChIKey: ZPAHLBXHWVNFMV-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of full length C-terminal His-tagged human recombinant HDAC3/NCOR2 (395 to 489 residues) expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC as substrate assessed as release of AMC preincubated for 15 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 = 4.65 nM (pChEMBL 8.329999923706055)
Descriptors: MW 506.53, ALogP 0.82, HBA 13, HBD 2, PSA 156.54, QED 0.27
Compound (SMILES): CN(Cc1nc2c(N3CCOCC3)nc(-c3ccncc3)nc2n1C)c1ncc(C(=O)NO)cn1
InChIKey: ZGYDQVJYONGOFO-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of full length C-terminal His-tagged human recombinant HDAC3/NCOR2 (395 to 489 residues) expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC as substrate assessed as release of AMC preincubated for 15 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 476.5, ALogP 0.81, HBA 12, HBD 2, PSA 147.31, QED 0.3
Compound (SMILES): CCCNC(=O)CC[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: NGVKQXNJLILPFW-SFHVURJKSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 by colorimetric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.49, ALogP 2.39, HBA 4, HBD 3, PSA 112.57, QED 0.56
Compound (SMILES): CCCCNC(=O)CC[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: OVSRFDPZSPSZOR-IBGZPJMESA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP14 by colorimetric analysis
Measurement: IC50 = 4639 nM (pChEMBL 5.329999923706055)
Descriptors: MW 418.52, ALogP 2.78, HBA 4, HBD 3, PSA 112.57, QED 0.49
Compound (SMILES): CC(C)CNC(=O)CC[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: AVCNNANJOCHIKF-IBGZPJMESA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP14 by colorimetric analysis
Measurement: IC50 = 8805 nM (pChEMBL 5.050000190734863)
Descriptors: MW 418.52, ALogP 2.64, HBA 4, HBD 3, PSA 112.57, QED 0.55
Compound (SMILES): CCCCCNC(=O)CC[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: YDZNXFWUNLRONX-FQEVSTJZSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP14 by colorimetric analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 432.54, ALogP 3.17, HBA 4, HBD 3, PSA 112.57, QED 0.45
Compound (SMILES): CCCCCCNC(=O)CC[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: QASGJNZOZYCBGQ-NRFANRHFSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP14 by colorimetric analysis
Measurement: IC50 = 807 nM (pChEMBL 6.090000152587891)
Descriptors: MW 446.57, ALogP 3.56, HBA 4, HBD 3, PSA 112.57, QED 0.41
Compound (SMILES): O=C(CC[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O)NC1CCCCC1
InChIKey: DJDWNBGULWSWLG-NRFANRHFSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP14 by colorimetric analysis
Measurement: IC50 = 2407 nM (pChEMBL 5.619999885559082)
Descriptors: MW 444.55, ALogP 3.31, HBA 4, HBD 3, PSA 112.57, QED 0.55
Compound (SMILES): O=C(CC[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O)Nc1ccccc1
InChIKey: BITKIWWLFIJBSD-NRFANRHFSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP14 by colorimetric analysis
Measurement: IC50 = 1389 nM (pChEMBL 5.860000133514404)
Descriptors: MW 438.51, ALogP 3.5, HBA 4, HBD 3, PSA 112.57, QED 0.47
Compound (SMILES): O=C(CC[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O)NCc1ccccc1
InChIKey: YNSXKATXVIZKSB-QFIPXVFZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 by colorimetric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.53, ALogP 3.18, HBA 4, HBD 3, PSA 112.57, QED 0.44
Compound (SMILES): O=C(CC[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O)NCCc1ccccc1
InChIKey: ZWFVIZGPXNSREN-QHCPKHFHSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 by colorimetric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.56, ALogP 3.22, HBA 4, HBD 3, PSA 112.57, QED 0.4
Compound (SMILES): O=C(CC[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: LAWJVQIYGPZMHA-QFIPXVFZSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP14 by colorimetric analysis
Measurement: IC50 = 6311 nM (pChEMBL 5.199999809265137)
Descriptors: MW 588.53, ALogP 5.22, HBA 4, HBD 3, PSA 112.57, QED 0.28
Compound (SMILES): O=C(CC[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O)NCc1ccccc1Cl
InChIKey: RSGNLFDKUXBMRT-QFIPXVFZSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP14 by colorimetric analysis
Measurement: IC50 = 1614 nM (pChEMBL 5.789999961853027)
Descriptors: MW 486.98, ALogP 3.84, HBA 4, HBD 3, PSA 112.57, QED 0.4
Compound (SMILES): O=C(CC[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O)NCc1ccc(F)cc1
InChIKey: HBXKDLPCZIPLFA-QFIPXVFZSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP14 by colorimetric analysis
Measurement: IC50 = 5424 nM (pChEMBL 5.269999980926514)
Descriptors: MW 470.52, ALogP 3.32, HBA 4, HBD 3, PSA 112.57, QED 0.42
Compound (SMILES): Cc1ccc(Nc2nc3c(Cl)ncnc3s2)cc1
InChIKey: XJXOZVKBZZJUHT-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at recombinant human adenosine A2B receptor expressed in CHOK1 cell membrane assessed as inhibition of NECA-stimulated adenylyl cyclase activity incubated for 20 mins in presence of [alpha32P]ATP
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 276.75, ALogP 3.79, HBA 5, HBD 1, PSA 50.7, QED 0.72
Compound (SMILES): O=[N+]([O-])c1ccc(Nc2nc3c(Cl)ncnc3s2)cc1
InChIKey: AGBFROYZKVNMRB-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at recombinant human adenosine A2B receptor expressed in CHOK1 cell membrane assessed as inhibition of NECA-stimulated adenylyl cyclase activity incubated for 20 mins in presence of [alpha32P]ATP
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 307.72, ALogP 3.39, HBA 7, HBD 1, PSA 93.84, QED 0.45
Compound (SMILES): Fc1cccc(F)c1Nc1nc2c(Cl)ncnc2s1
InChIKey: ZUGXGYFPBNSZEH-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at recombinant human adenosine A2B receptor expressed in CHOK1 cell membrane assessed as inhibition of NECA-stimulated adenylyl cyclase activity incubated for 20 mins in presence of [alpha32P]ATP
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 298.7, ALogP 3.76, HBA 5, HBD 1, PSA 50.7, QED 0.73
Compound (SMILES): Clc1ncnc2sc(Nc3cccc(Br)c3)nc12
InChIKey: ZHQDCGTZBYXLJT-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at recombinant human adenosine A2B receptor expressed in CHOK1 cell membrane assessed as inhibition of NECA-stimulated adenylyl cyclase activity incubated for 20 mins in presence of [alpha32P]ATP
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 341.62, ALogP 4.25, HBA 5, HBD 1, PSA 50.7, QED 0.71
Compound (SMILES): COc1cc(Nc2nc3c(Cl)ncnc3s2)cc(OC)c1OC
InChIKey: NIQZYMYTVFSKRC-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at recombinant human adenosine A2B receptor expressed in CHOK1 cell membrane assessed as inhibition of NECA-stimulated adenylyl cyclase activity incubated for 20 mins in presence of [alpha32P]ATP
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 352.8, ALogP 3.51, HBA 8, HBD 1, PSA 78.39, QED 0.7
Compound (SMILES): S=C(NCc1ccccc1)N(Cc1ccccc1)c1nc2c(Cl)ncnc2s1
InChIKey: GMRJTVNCPZHTOX-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at recombinant human adenosine A2B receptor expressed in CHOK1 cell membrane assessed as inhibition of NECA-stimulated adenylyl cyclase activity incubated for 20 mins in presence of [alpha32P]ATP
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 425.97, ALogP 4.82, HBA 5, HBD 1, PSA 53.94, QED 0.37
Compound (SMILES): Clc1ncnc2sc(NCCN3CCOCC3)nc12
InChIKey: PLUPQORAZWHBMV-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at recombinant human adenosine A2B receptor expressed in CHOK1 cell membrane assessed as inhibition of NECA-stimulated adenylyl cyclase activity incubated for 20 mins in presence of [alpha32P]ATP
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 299.79, ALogP 1.48, HBA 7, HBD 1, PSA 63.17, QED 0.86
Compound (SMILES): c1ccc(Nc2nc3c(N4CCCC4)ncnc3s2)cc1
InChIKey: SEONSDFSIHPWGR-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at recombinant human adenosine A2B receptor expressed in CHOK1 cell membrane assessed as inhibition of NECA-stimulated adenylyl cyclase activity incubated for 20 mins in presence of [alpha32P]ATP
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 297.39, ALogP 3.43, HBA 6, HBD 1, PSA 53.94, QED 0.8
Compound (SMILES): OC[C@@H]1CCCN1c1ncnc2sc(Nc3ccccc3)nc12
InChIKey: LCWNMXKDPVGZGX-LBPRGKRZSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at recombinant human adenosine A2B receptor expressed in CHOK1 cell membrane assessed as inhibition of NECA-stimulated adenylyl cyclase activity incubated for 20 mins in presence of [alpha32P]ATP
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 327.41, ALogP 2.79, HBA 7, HBD 2, PSA 74.17, QED 0.77
Compound (SMILES): OC[C@@H]1CCCN1c1ncnc2sc(Nc3ccc(Cl)cc3)nc12
InChIKey: OULZDKXPNGIVQB-LBPRGKRZSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at recombinant human adenosine A2B receptor expressed in CHOK1 cell membrane assessed as inhibition of NECA-stimulated adenylyl cyclase activity incubated for 20 mins in presence of [alpha32P]ATP
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 361.86, ALogP 3.44, HBA 7, HBD 2, PSA 74.17, QED 0.74
Compound (SMILES): COc1ccc(Nc2nc3c(N4CCC[C@H]4CO)ncnc3s2)cc1
InChIKey: UTPNFCKIISZMII-LBPRGKRZSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at recombinant human adenosine A2B receptor expressed in CHOK1 cell membrane assessed as inhibition of NECA-stimulated adenylyl cyclase activity incubated for 20 mins in presence of [alpha32P]ATP
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 357.44, ALogP 2.8, HBA 8, HBD 2, PSA 83.4, QED 0.73
Compound (SMILES): Cc1ccc(Nc2nc3c(N4CCCC4)ncnc3s2)cc1
InChIKey: OKEHJXSCMXPKEY-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at recombinant human adenosine A2B receptor expressed in CHOK1 cell membrane assessed as inhibition of NECA-stimulated adenylyl cyclase activity incubated for 20 mins in presence of [alpha32P]ATP
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 311.41, ALogP 3.74, HBA 6, HBD 1, PSA 53.94, QED 0.8
Compound (SMILES): Cc1ccc(Nc2nc3c(N4CCC[C@H]4CO)ncnc3s2)cc1
InChIKey: GCPLTYKAGFKTDB-ZDUSSCGKSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at recombinant human adenosine A2B receptor expressed in CHOK1 cell membrane assessed as inhibition of NECA-stimulated adenylyl cyclase activity incubated for 20 mins in presence of [alpha32P]ATP
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 341.44, ALogP 3.1, HBA 7, HBD 2, PSA 74.17, QED 0.76
Compound (SMILES): O=[N+]([O-])c1ccc(Nc2nc3c(N4CCCC4)ncnc3s2)cc1
InChIKey: BGOMRRIRVJFVFH-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at recombinant human adenosine A2B receptor expressed in CHOK1 cell membrane assessed as inhibition of NECA-stimulated adenylyl cyclase activity incubated for 20 mins in presence of [alpha32P]ATP
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 342.38, ALogP 3.34, HBA 8, HBD 1, PSA 97.08, QED 0.57
Compound (SMILES): Fc1cccc(F)c1Nc1nc2c(N3CCCC3)ncnc2s1
InChIKey: DCQGCLTWVCOPKL-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at recombinant human adenosine A2B receptor expressed in CHOK1 cell membrane assessed as inhibition of NECA-stimulated adenylyl cyclase activity incubated for 20 mins in presence of [alpha32P]ATP
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 333.37, ALogP 3.71, HBA 6, HBD 1, PSA 53.94, QED 0.79
Compound (SMILES): OC[C@@H]1CCCN1c1ncnc2sc(Nc3c(F)cccc3F)nc12
InChIKey: GNNWCSOWJARYCL-VIFPVBQESA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at recombinant human adenosine A2B receptor expressed in CHOK1 cell membrane assessed as inhibition of NECA-stimulated adenylyl cyclase activity incubated for 20 mins in presence of [alpha32P]ATP
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 363.39, ALogP 3.07, HBA 7, HBD 2, PSA 74.17, QED 0.74
Compound (SMILES): Brc1cccc(Nc2nc3c(N4CCCC4)ncnc3s2)c1
InChIKey: YQTYPSIBGJUFHX-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at recombinant human adenosine A2B receptor expressed in CHOK1 cell membrane assessed as inhibition of NECA-stimulated adenylyl cyclase activity incubated for 20 mins in presence of [alpha32P]ATP
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 376.28, ALogP 4.19, HBA 6, HBD 1, PSA 53.94, QED 0.74
Compound (SMILES): OC[C@@H]1CCCN1c1ncnc2sc(Nc3cccc(Br)c3)nc12
InChIKey: MFGADMHJBQHFPU-LBPRGKRZSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at recombinant human adenosine A2B receptor expressed in CHOK1 cell membrane assessed as inhibition of NECA-stimulated adenylyl cyclase activity incubated for 20 mins in presence of [alpha32P]ATP
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 406.31, ALogP 3.55, HBA 7, HBD 2, PSA 74.17, QED 0.69
Compound (SMILES): COc1cc(Nc2nc3c(N4CCCC4)ncnc3s2)cc(OC)c1OC
InChIKey: NICBIAZGYVMWPV-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at recombinant human adenosine A2B receptor expressed in CHOK1 cell membrane assessed as inhibition of NECA-stimulated adenylyl cyclase activity incubated for 20 mins in presence of [alpha32P]ATP
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 387.47, ALogP 3.46, HBA 9, HBD 1, PSA 81.63, QED 0.69
Compound (SMILES): COc1cc(Nc2nc3c(N4CCC[C@H]4CO)ncnc3s2)cc(OC)c1OC
InChIKey: FCQRAGAWNCOGCD-LBPRGKRZSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at recombinant human adenosine A2B receptor expressed in CHOK1 cell membrane assessed as inhibition of NECA-stimulated adenylyl cyclase activity incubated for 20 mins in presence of [alpha32P]ATP
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 417.49, ALogP 2.82, HBA 10, HBD 2, PSA 101.86, QED 0.6
Compound (SMILES): Cc1ccc2c(c1)nc(N)c1ncc(CCc3ccc(OCCOCCOCCP(=O)(O)O)cc3C)cc12
InChIKey: QQUPAJYYIJEWMA-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Reporter Gene Assay: Human embryonic kidney 293 (HEK 293) cells were stably transfected with human TLR7 and an NF-kB-driven luciferase reporter vector (pNifty-Luciferase). As a control assay, normal Hek293 transfected with pNifty-Luc were used. Cells were cultured in DMEM supplemented with 2 mM L-glutamine, 10% heart inactivated FBS, 1% penicillin and streptomycin, 2 μg/ml puromycin (InvivoGen #ant-pr-5) and 5 μg/ml of blasticidin (Invitrogen #46-1120). Bright-Glo™ Luciferase assay buffer and substrate were supplied by Promega #E263B and #E264B (assay substrate and buffer respectively). 384 well clear-bottom plates were supplied by Greiner bio-one (#789163-G) and were custom bar-coded plates.
Measurement: EC50 = 2592 nM (pChEMBL 5.590000152587891)
Descriptors: MW 539.57, ALogP 4.36, HBA 7, HBD 3, PSA 137.02, QED 0.13
Compound (SMILES): Cc1ccc2c(c1)nc(N)c1ncc(CCc3ccc(OCCOCCOCCC(F)(F)P(=O)(O)O)cc3C)cc12
InChIKey: BKWUSNSMJRGORT-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Reporter Gene Assay: Human embryonic kidney 293 (HEK 293) cells were stably transfected with human TLR7 and an NF-kB-driven luciferase reporter vector (pNifty-Luciferase). As a control assay, normal Hek293 transfected with pNifty-Luc were used. Cells were cultured in DMEM supplemented with 2 mM L-glutamine, 10% heart inactivated FBS, 1% penicillin and streptomycin, 2 μg/ml puromycin (InvivoGen #ant-pr-5) and 5 μg/ml of blasticidin (Invitrogen #46-1120). Bright-Glo™ Luciferase assay buffer and substrate were supplied by Promega #E263B and #E264B (assay substrate and buffer respectively). 384 well clear-bottom plates were supplied by Greiner bio-one (#789163-G) and were custom bar-coded plates.
Measurement: EC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 589.58, ALogP 5.34, HBA 7, HBD 3, PSA 137.02, QED 0.1
Compound (SMILES): Cc1cc(OCCCC(F)(F)P(=O)(O)O)ccc1CCc1cnc2c(N)nc3cc(CCC(=O)O)ccc3c2c1
InChIKey: QZDVNZBJWPXLRH-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Reporter Gene Assay: Human embryonic kidney 293 (HEK 293) cells were stably transfected with human TLR7 and an NF-kB-driven luciferase reporter vector (pNifty-Luciferase). As a control assay, normal Hek293 transfected with pNifty-Luc were used. Cells were cultured in DMEM supplemented with 2 mM L-glutamine, 10% heart inactivated FBS, 1% penicillin and streptomycin, 2 μg/ml puromycin (InvivoGen #ant-pr-5) and 5 μg/ml of blasticidin (Invitrogen #46-1120). Bright-Glo™ Luciferase assay buffer and substrate were supplied by Promega #E263B and #E264B (assay substrate and buffer respectively). 384 well clear-bottom plates were supplied by Greiner bio-one (#789163-G) and were custom bar-coded plates.
Measurement: EC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 573.53, ALogP 5.41, HBA 6, HBD 4, PSA 155.86, QED 0.1
Compound (SMILES): Cc1cc(OCCOCCOCCP(=O)(O)O)ccc1CCc1cnc2c(N)nc3cc(CCC(=O)O)ccc3c2c1
InChIKey: FEMXQTNILSJYNG-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Reporter Gene Assay: Human embryonic kidney 293 (HEK 293) cells were stably transfected with human TLR7 and an NF-kB-driven luciferase reporter vector (pNifty-Luciferase). As a control assay, normal Hek293 transfected with pNifty-Luc were used. Cells were cultured in DMEM supplemented with 2 mM L-glutamine, 10% heart inactivated FBS, 1% penicillin and streptomycin, 2 μg/ml puromycin (InvivoGen #ant-pr-5) and 5 μg/ml of blasticidin (Invitrogen #46-1120). Bright-Glo™ Luciferase assay buffer and substrate were supplied by Promega #E263B and #E264B (assay substrate and buffer respectively). 384 well clear-bottom plates were supplied by Greiner bio-one (#789163-G) and were custom bar-coded plates.
Measurement: EC50 = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 597.61, ALogP 4.07, HBA 8, HBD 4, PSA 174.32, QED 0.08
Compound (SMILES): Cc1cc(OCCOCCOCCC(F)(F)P(=O)(O)O)ccc1CCc1cnc2c(N)nc3cc(CCC(=O)O)ccc3c2c1
InChIKey: GYHWHZCJAIQDOJ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Reporter Gene Assay: Human embryonic kidney 293 (HEK 293) cells were stably transfected with human TLR7 and an NF-kB-driven luciferase reporter vector (pNifty-Luciferase). As a control assay, normal Hek293 transfected with pNifty-Luc were used. Cells were cultured in DMEM supplemented with 2 mM L-glutamine, 10% heart inactivated FBS, 1% penicillin and streptomycin, 2 μg/ml puromycin (InvivoGen #ant-pr-5) and 5 μg/ml of blasticidin (Invitrogen #46-1120). Bright-Glo™ Luciferase assay buffer and substrate were supplied by Promega #E263B and #E264B (assay substrate and buffer respectively). 384 well clear-bottom plates were supplied by Greiner bio-one (#789163-G) and were custom bar-coded plates.
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 647.61, ALogP 5.05, HBA 8, HBD 4, PSA 174.32, QED 0.07
Compound (SMILES): N=C(N)c1ccc(NC(=O)C(=O)Nc2ccc(C(=N)N)cc2)cc1
InChIKey: DOQCDEYHJCYWQO-UHFFFAOYSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Inhibition of human matriptase-2 transfected in HEK cells using Boc-Gln-Ala-Arg-AMC as substrate after 20 mins by fluorimetric analysis
Measurement: Ki = 6230 nM (pChEMBL 5.210000038146973)
Descriptors: MW 324.34, ALogP 0.83, HBA 4, HBD 6, PSA 157.94, QED 0.28
Compound (SMILES): CN(C)CCOc1ccc(N2CCCn3c2nc2c3c(=O)n(C)c(=O)n2C)cc1
InChIKey: AHSLSUWOGCWHAY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-603 from recombinant human adenosine receptor A3 expressed in CHO cell membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 398.47, ALogP 0.92, HBA 9, HBD 0, PSA 77.53, QED 0.64
Compound (SMILES): CCN(CC)CCOc1ccc(N2CCCn3c2nc2c3c(=O)n(C)c(=O)n2C)cc1
InChIKey: BVGKZIKISRDYKC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-603 from recombinant human adenosine receptor A3 expressed in CHO cell membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 426.52, ALogP 1.7, HBA 9, HBD 0, PSA 77.53, QED 0.57
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3c2ccc(OCCN3CCCC3)cc2)n(C)c1=O
InChIKey: WHRYIORRSXRLRT-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-603 from recombinant human adenosine receptor A3 expressed in CHO cell membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 424.51, ALogP 1.45, HBA 9, HBD 0, PSA 77.53, QED 0.62
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3c2ccc(OCCN3CCCCC3)cc2)n(C)c1=O
InChIKey: HWDSFNSNLKEEEF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-603 from recombinant human adenosine receptor A3 expressed in CHO cell membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 438.53, ALogP 1.84, HBA 9, HBD 0, PSA 77.53, QED 0.61
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3c2ccc(OCCN3CCOCC3)cc2)n(C)c1=O
InChIKey: RAKZOIISKGWPNQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-603 from recombinant human adenosine receptor A3 expressed in CHO cell membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 440.5, ALogP 0.69, HBA 10, HBD 0, PSA 86.76, QED 0.58
Compound (SMILES): CCn1c(=O)c2c(nc3n2CCCN3c2ccc(OCCN(C)C)cc2)n(CC)c1=O
InChIKey: VPRSOVYIPNSJNZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-603 from recombinant human adenosine receptor A3 expressed in CHO cell membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 426.52, ALogP 1.88, HBA 9, HBD 0, PSA 77.53, QED 0.57
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CCCN3c2ccc(O)cc2)n(CCC)c1=O
InChIKey: RXNRMBNHEWCTIY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-603 from recombinant human adenosine receptor A3 expressed in CHO cell membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 383.45, ALogP 2.43, HBA 8, HBD 1, PSA 85.29, QED 0.73
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CCCN3c2ccc(OCCN(C)C)cc2)n(CCC)c1=O
InChIKey: VWYYYCIWTDPFEN-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-603 from recombinant human adenosine receptor A3 expressed in CHO cell membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 454.58, ALogP 2.66, HBA 9, HBD 0, PSA 77.53, QED 0.49
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CCCN3c2ccc(OCCN(CC)CC)cc2)n(CCC)c1=O
InChIKey: FNYFMYPRZYFSEL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-603 from recombinant human adenosine receptor A3 expressed in CHO cell membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 482.63, ALogP 3.44, HBA 9, HBD 0, PSA 77.53, QED 0.42
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CCCN3c2ccc(OCCN3CCCC3)cc2)n(CCC)c1=O
InChIKey: ABDRPDMPTGJLDQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of [3H]NECA from recombinant rat adenosine receptor A3 expressed in CHO cell membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 480.61, ALogP 3.2, HBA 9, HBD 0, PSA 77.53, QED 0.47
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CCCN3c2ccc(OCCN3CCCCC3)cc2)n(CCC)c1=O
InChIKey: FGXPPVIEWVERJB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-603 from recombinant human adenosine receptor A3 expressed in CHO cell membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 494.64, ALogP 3.59, HBA 9, HBD 0, PSA 77.53, QED 0.45
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CCCN3c2ccc(OCCN3CCOCC3)cc2)n(CCC)c1=O
InChIKey: OYGPUIMLOIWWKH-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-603 from recombinant human adenosine receptor A3 expressed in CHO cell membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 496.61, ALogP 2.43, HBA 10, HBD 0, PSA 86.76, QED 0.45
Compound (SMILES): CCCCn1c(=O)c2c(nc3n2CCCN3c2ccc(O)cc2)n(CCCC)c1=O
InChIKey: UXWMLNFJBHUBNO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-603 from recombinant human adenosine receptor A3 expressed in CHO cell membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 411.51, ALogP 3.21, HBA 8, HBD 1, PSA 85.29, QED 0.65
Compound (SMILES): CCCCn1c(=O)c2c(nc3n2CCCN3c2ccc(OCCN(C)C)cc2)n(CCCC)c1=O
InChIKey: KKTVRWXNIYLETN-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of [3H]NECA from recombinant rat adenosine receptor A3 expressed in CHO cell membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 482.63, ALogP 3.44, HBA 9, HBD 0, PSA 77.53, QED 0.42
Compound (SMILES): CCCCn1c(=O)c2c(nc3n2CCCN3c2ccc(OCCN(CC)CC)cc2)n(CCCC)c1=O
InChIKey: JSUVPCPAVPGBBK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of [3H]NECA from recombinant rat adenosine receptor A3 expressed in CHO cell membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 510.68, ALogP 4.22, HBA 9, HBD 0, PSA 77.53, QED 0.34
Compound (SMILES): CCCCn1c(=O)c2c(nc3n2CCCN3c2ccc(OCCN3CCCC3)cc2)n(CCCC)c1=O
InChIKey: ZYNZMEVLODMRNO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of [3H]NECA from recombinant rat adenosine receptor A3 expressed in CHO cell membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 508.67, ALogP 3.98, HBA 9, HBD 0, PSA 77.53, QED 0.39
Compound (SMILES): CCCCn1c(=O)c2c(nc3n2CCCN3c2ccc(OCCN3CCCCC3)cc2)n(CCCC)c1=O
InChIKey: DJMAOAZZXABOFN-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of [3H]NECA from recombinant rat adenosine receptor A3 expressed in CHO cell membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 522.69, ALogP 4.37, HBA 9, HBD 0, PSA 77.53, QED 0.37
Compound (SMILES): CCCCn1c(=O)c2c(nc3n2CCCN3c2ccc(OCCN3CCOCC3)cc2)n(CCCC)c1=O
InChIKey: CDKYTLOXNOARBY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-603 from recombinant human adenosine receptor A3 expressed in CHO cell membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 524.67, ALogP 3.21, HBA 10, HBD 0, PSA 86.76, QED 0.38
Compound (SMILES): CN(C)CCOc1ccc(CCN2CCCn3c2nc2c3c(=O)n(C)c(=O)n2C)cc1
InChIKey: JKDVZKVTGDCWPU-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-603 from recombinant human adenosine receptor A3 expressed in CHO cell membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 426.52, ALogP 0.83, HBA 9, HBD 0, PSA 77.53, QED 0.56
Compound (SMILES): CCN(CC)CCOc1ccc(CCN2CCCn3c2nc2c3c(=O)n(C)c(=O)n2C)cc1
InChIKey: LKZCACKRMPMZHI-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of [3H]NECA from recombinant rat adenosine receptor A3 expressed in CHO cell membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 454.58, ALogP 1.61, HBA 9, HBD 0, PSA 77.53, QED 0.49
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OCCN3CCCC3)cc2)n(C)c1=O
InChIKey: YZUNMCDJGDQNBM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-603 from recombinant human adenosine receptor A3 expressed in CHO cell membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 452.56, ALogP 1.36, HBA 9, HBD 0, PSA 77.53, QED 0.54
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OCCN3CCCCC3)cc2)n(C)c1=O
InChIKey: UBSXEYDFFLRVLV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-603 from recombinant human adenosine receptor A3 expressed in CHO cell membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 466.59, ALogP 1.75, HBA 9, HBD 0, PSA 77.53, QED 0.53
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OCCN3CCOCC3)cc2)n(C)c1=O
InChIKey: LFSKETIRSPWSCK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-603 from recombinant human adenosine receptor A3 expressed in CHO cell membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 468.56, ALogP 0.6, HBA 10, HBD 0, PSA 86.76, QED 0.5
Compound (SMILES): CCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(O)cc2)n(CC)c1=O
InChIKey: ZHLYQXBGJXSGGA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of [3H]NECA from recombinant rat adenosine receptor A3 expressed in CHO cell membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 383.45, ALogP 1.56, HBA 8, HBD 1, PSA 85.29, QED 0.72
Compound (SMILES): CCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OCCN3CCOCC3)cc2)n(CC)c1=O
InChIKey: OINNQZSFRCVAAR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-603 from recombinant human adenosine receptor A3 expressed in CHO cell membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 496.61, ALogP 1.56, HBA 10, HBD 0, PSA 86.76, QED 0.44
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(O)cc2)n(CCC)c1=O
InChIKey: ZIDPBCDCDVIDRH-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-603 from recombinant human adenosine receptor A3 expressed in CHO cell membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 411.51, ALogP 2.34, HBA 8, HBD 1, PSA 85.29, QED 0.65