lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccccc1Cl)c1ccc(OC(F)F)c(OC2CCCC2)c1
InChIKey: IOCQLERZNMLYQW-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human PDE2A 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase-2 using CO2 as substrate preincubated for 10 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 20.1 nM (pChEMBL 7.699999809265137)
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: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of full length recombinant human His-tagged MEK1 expressed in baculovirus expression system after 1 hr by TR-FRET based LanthaScreen assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 460.54, ALogP 3.9, HBA 8, HBD 2, PSA 91.85, QED 0.49
Compound (SMILES): N#Cc1cc2cnccc2c2[nH]c3ccccc3c12
InChIKey: DCPBIOSSTDLFHO-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of GST-tagged human recombinant DYRK1A 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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 243.27, ALogP 3.74, HBA 2, HBD 1, PSA 52.47, QED 0.51
Compound (SMILES): CC[C@@H](C)N1C(=O)C(C)(C)c2cnc(Nc3cccnc3)nc21
InChIKey: UDNQMFNBJNHRST-LLVKDONJSA-N
Target: MAP/microtubule affinity-regulating kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96L34
Assay: Inhibition of human MARK4 expressed in HEK293T cells coexpressing tau protein assessed as reduction in tau phosphorylation at Ser262 residues by AlphaLisa assay
Measurement: IC50 = 5910 nM (pChEMBL 5.230000019073486)
Descriptors: MW 311.39, ALogP 3.04, HBA 5, HBD 1, PSA 71.01, QED 0.94
Compound (SMILES): O=C(CCc1nc2ccccc2s1)N1CCc2ncnc(Cc3ccc(F)cc3)c2C1
InChIKey: JGNVAVQZDSOAGO-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using FS-3 as substrate measured after 30 mins by fluorescence plate reader assay
Measurement: IC50 = 29.1 nM (pChEMBL 7.539999961853027)
Descriptors: MW 432.52, ALogP 4.33, HBA 5, HBD 0, PSA 58.98, QED 0.47
Compound (SMILES): Cn1cc(-c2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2)cn1
InChIKey: MSSFKFFUKSRZMQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of cytoplasmic GST-tagged human recombinant EGFR L858R/T790M double mutant (668-1210 residues) expressed in baculovirus system by z-lyte assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
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: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of cytoplasmic GST-tagged human recombinant EGFR L858R/T790M double mutant (668-1210 residues) expressed in baculovirus system by z-lyte assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
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: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of cytoplasmic GST-tagged human recombinant EGFR L858R/T790M double mutant (668-1210 residues) expressed in baculovirus system by z-lyte assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
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: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of cytoplasmic GST-tagged human recombinant EGFR L858R/T790M double mutant (668-1210 residues) expressed in baculovirus system by z-lyte assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
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: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of cytoplasmic GST-tagged human recombinant EGFR L858R/T790M double mutant (668-1210 residues) expressed in baculovirus system by z-lyte assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells after 3 mins at -80 mV holding potential by automated patch clamp method
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 335.49, ALogP 5.11, HBA 2, HBD 0, PSA 12.47, QED 0.68
Compound (SMILES): CN(C/C=C/c1ccc(C(F)(F)F)cc1)Cc1ccc2c(c1)CCCC2.Cl
InChIKey: KJIJROQSYYMIGX-FXRZFVDSSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells after 3 mins at -80 mV holding potential by automated patch clamp method
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 359.44, ALogP 5.73, HBA 1, HBD 0, PSA 3.24, QED 0.66
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 ATX (unknown origin)
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 433.29, ALogP 3.41, HBA 4, HBD 1, PSA 75.71, QED 0.8
Compound (SMILES): Nc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1
InChIKey: PHQBXCTZDRMXMX-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 = 1295 nM (pChEMBL 5.889999866485596)
Descriptors: MW 237.26, ALogP 2.17, HBA 3, HBD 2, PSA 71.77, QED 0.64
Compound (SMILES): O=C(NCc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1)OCc1ccccc1
InChIKey: SAIBPCDKEKGITF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of N-terminal GST-tagged human TNKS-2 (849 to 1166 residues) expressed in in insect sf21 cells preincubated for 2 hrs followed by substrate addition measured after 30 mins
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 385.42, ALogP 4.02, HBA 4, HBD 2, PSA 84.08, QED 0.54
Compound (SMILES): COc1cccc2c(=O)[nH]c(-c3ccc(C)cc3)nc12
InChIKey: JKCKQJATUNERKN-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 = 2404 nM (pChEMBL 5.619999885559082)
Descriptors: MW 266.3, ALogP 2.91, HBA 3, HBD 1, PSA 54.98, QED 0.78
Compound (SMILES): COc1cccc2c(=O)[nH]c(-c3ccc(Br)cc3)nc12
InChIKey: IRNPOAKXQQBTOH-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 > 100000 nM (pChEMBL 4)
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 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 270.26, ALogP 2.74, HBA 3, HBD 1, PSA 54.98, QED 0.78
Compound (SMILES): Cc1ccc(-c2nc3c(O)cccc3c(=O)[nH]2)cc1
InChIKey: MCCQXQRJNJXHRG-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 = 559 nM (pChEMBL 6.25)
Descriptors: MW 252.27, ALogP 2.6, HBA 3, HBD 2, PSA 65.98, QED 0.7
Compound (SMILES): O=c1[nH]c(-c2ccc(Br)cc2)nc2c(O)cccc12
InChIKey: IFOOEZCGGVWMDI-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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 317.14, ALogP 3.06, HBA 3, HBD 2, PSA 65.98, QED 0.72
Compound (SMILES): O=c1[nH]c(-c2ccc(F)cc2)nc2c(O)cccc12
InChIKey: RNMBZYKZMPEIAZ-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 = 1361 nM (pChEMBL 5.869999885559082)
Descriptors: MW 256.24, ALogP 2.43, HBA 3, HBD 2, PSA 65.98, QED 0.7
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: Inhibition of recombinant human DHFR assessed as reduction in NADPH oxidation using dihydrofolate as substrate preincubated for 5 mins followed by substrate addition
Measurement: Ki = 2494.9 nM (pChEMBL 5.599999904632568)
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(-c2cccc(C(=O)O)c2)ccc1OC.O=C(O)C(F)(F)F
InChIKey: VRWZLXJTWSGKHG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human DHFR assessed as reduction in NADPH oxidation using dihydrofolate as substrate preincubated for 5 mins followed by substrate addition
Measurement: Ki = 346.15 nM (pChEMBL 6.460000038146973)
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 recombinant DHFR F98Y mutant expressed in Escherichia coli BL21 (DE3) cells assessed as oxidation of NADPH pre-incubated for 5 mins followed by dihydrofolate substrate addition
Measurement: Ki = 11.75 nM (pChEMBL 7.929999828338623)
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(OC)cc(-c2ccc(C(=O)O)cc2)c1.O=C(O)C(F)(F)F
InChIKey: JWVDWFCWBCLOMI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human DHFR assessed as reduction in NADPH oxidation using dihydrofolate as substrate preincubated for 5 mins followed by substrate addition
Measurement: Ki = 158.77 nM (pChEMBL 6.800000190734863)
Descriptors: MW 402.45, ALogP 3.17, HBA 6, HBD 3, PSA 124.35, QED 0.56
Compound (SMILES): CC(=O)O.CCc1nc(N)nc(N)c1C#C[C@H](C)c1cc(-c2ccc(C(=O)O)cc2)ccc1OC
InChIKey: ODNFWKZGOQDLPQ-UQKRIMTDSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human DHFR assessed as reduction in NADPH oxidation using dihydrofolate as substrate preincubated for 5 mins followed by substrate addition
Measurement: Ki = 376.62 nM (pChEMBL 6.420000076293945)
Descriptors: MW 416.48, ALogP 3.73, HBA 6, HBD 3, PSA 124.35, QED 0.54
Compound (SMILES): CC(=O)O.CCc1nc(N)nc(N)c1C#C[C@@H](C)c1cc(-c2ccc(C(=O)O)cc2)ccc1OC
InChIKey: ODNFWKZGOQDLPQ-PFEQFJNWSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human DHFR assessed as reduction in NADPH oxidation using dihydrofolate as substrate preincubated for 5 mins followed by substrate addition
Measurement: Ki = 451.15 nM (pChEMBL 6.349999904632568)
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-AWEZNQCLSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of TMP/methicillin-resistant Staphylococcus aureus recombinant DHFR F98Y mutant expressed in Escherichia coli BL21 (DE3) cells assessed as oxidation of NADPH pre-incubated for 5 mins followed by dihydrofolate substrate addition
Measurement: Ki = 7.88 nM (pChEMBL 8.100000381469727)
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 recombinant DHFR F98Y mutant expressed in Escherichia coli BL21 (DE3) cells assessed as oxidation of NADPH pre-incubated for 5 mins followed by dihydrofolate substrate addition
Measurement: Ki = 5.57 nM (pChEMBL 8.25)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length human recombinant HDAC2 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 = 3.9 nM (pChEMBL 8.40999984741211)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length human recombinant HDAC2 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 = 2.9 nM (pChEMBL 8.539999961853027)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length human recombinant HDAC2 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 = 2.62 nM (pChEMBL 8.579999923706055)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length human recombinant HDAC2 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 = 11.46 nM (pChEMBL 7.940000057220459)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length human recombinant HDAC2 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 = 2.8 nM (pChEMBL 8.550000190734863)
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: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP14 by colorimetric analysis
Measurement: IC50 = 7783 nM (pChEMBL 5.110000133514404)
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: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12 by colorimetric analysis
Measurement: IC50 = 71.02 nM (pChEMBL 7.150000095367432)
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: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12 by colorimetric analysis
Measurement: IC50 = 246.6 nM (pChEMBL 6.610000133514404)
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: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12 by colorimetric analysis
Measurement: IC50 = 52.3 nM (pChEMBL 7.28000020980835)
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: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12 by colorimetric analysis
Measurement: IC50 = 96.1 nM (pChEMBL 7.019999980926514)
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: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12 by colorimetric analysis
Measurement: IC50 = 73.2 nM (pChEMBL 7.130000114440918)
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: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12 by colorimetric analysis
Measurement: IC50 = 295.8 nM (pChEMBL 6.53000020980835)
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: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP14 by colorimetric analysis
Measurement: IC50 = 427 nM (pChEMBL 6.369999885559082)
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: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP14 by colorimetric analysis
Measurement: IC50 = 6875 nM (pChEMBL 5.159999847412109)
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: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12 by colorimetric analysis
Measurement: IC50 = 462 nM (pChEMBL 6.329999923706055)
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: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12 by colorimetric analysis
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
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: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12 by colorimetric analysis
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from recombinant human adenosine A3 receptor expressed in CHO cell membrane after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 4640 nM (pChEMBL 5.329999923706055)
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from recombinant human adenosine A3 receptor expressed in CHO cell membrane after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 7950 nM (pChEMBL 5.099999904632568)
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from recombinant human adenosine A3 receptor expressed in CHO cell membrane after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 17200 nM (pChEMBL 4.760000228881836)
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from recombinant human adenosine A3 receptor expressed in CHO cell membrane after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from recombinant human adenosine A3 receptor expressed in CHO cell membrane after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 2650 nM (pChEMBL 5.579999923706055)
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from recombinant human adenosine A3 receptor expressed in CHO cell membrane after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 1030 nM (pChEMBL 5.989999771118164)
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from recombinant human adenosine A3 receptor expressed in CHO cell membrane after 3 hrs by microbeta scintillation counting method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 299.79, ALogP 1.48, HBA 7, HBD 1, PSA 63.17, QED 0.86
Compound (SMILES): O=C(O)C1C2CC=CC2c2cc(Br)cc3c2N1CC1CC=CC31
InChIKey: LBDYSHXIVYPQCI-UHFFFAOYSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Displacement of 1,8-ANS from His6-tagged FABP3 (unknown origin) expressed in Escherichia coli BL21(DE3) cells by fluorescence assay
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 372.26, ALogP 4.06, HBA 2, HBD 1, PSA 40.54, QED 0.76
Compound (SMILES): Cc1ccc(C2=NN(C(=O)CCC(=O)O)C(c3ccccc3Cl)C2)cc1
InChIKey: CTWMOMKBYLJAHK-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Antagonist activity at human Gal4-fused RXRgamma expressed in HEK293T cells assessed as inhibition of bexarotene-induced transactivation after 12 to 14 hrs by dual-Glo luciferase reporter gene assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 370.84, ALogP 4.19, HBA 3, HBD 1, PSA 69.97, QED 0.86
Compound (SMILES): c1ccc(Nc2nc3c(N4CCCC4)ncnc3s2)cc1
InChIKey: SEONSDFSIHPWGR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from recombinant human adenosine A3 receptor expressed in CHO cell membrane after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 8630 nM (pChEMBL 5.059999942779541)
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from recombinant human adenosine A3 receptor expressed in CHO cell membrane after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 978 nM (pChEMBL 6.010000228881836)
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from recombinant human adenosine A3 receptor expressed in CHO cell membrane after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 934 nM (pChEMBL 6.03000020980835)
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from recombinant human adenosine A3 receptor expressed in CHO cell membrane after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 594 nM (pChEMBL 6.230000019073486)
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from recombinant human adenosine A3 receptor expressed in CHO cell membrane after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 563 nM (pChEMBL 6.25)
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from recombinant human adenosine A3 receptor expressed in CHO cell membrane after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 843 nM (pChEMBL 6.070000171661377)
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from recombinant human adenosine A3 receptor expressed in CHO cell membrane after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 3630 nM (pChEMBL 5.440000057220459)
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from recombinant human adenosine A3 receptor expressed in CHO cell membrane after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 3190 nM (pChEMBL 5.5)
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from recombinant human adenosine A3 receptor expressed in CHO cell membrane after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 3420 nM (pChEMBL 5.46999979019165)
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from recombinant human adenosine A3 receptor expressed in CHO cell membrane after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 1290 nM (pChEMBL 5.889999866485596)
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from recombinant human adenosine A3 receptor expressed in CHO cell membrane after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 1070 nM (pChEMBL 5.96999979019165)
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from recombinant human adenosine A3 receptor expressed in CHO cell membrane after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 1280 nM (pChEMBL 5.889999866485596)
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from recombinant human adenosine A3 receptor expressed in CHO cell membrane after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 417.49, ALogP 2.82, HBA 10, HBD 2, PSA 101.86, QED 0.6
Compound (SMILES): COc1ccc(CCc2cnc3c(N)nc4cc(C(=O)P(=O)(O)O)ccc4c3c2)c(C)c1
InChIKey: PZYDOTXOIYNCTL-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 = 885 nM (pChEMBL 6.050000190734863)
Descriptors: MW 451.42, ALogP 3.79, HBA 6, HBD 3, PSA 135.63, QED 0.3
Compound (SMILES): COc1ccc(CCc2cnc3c(N)nc4cc(C(=O)C(F)(F)P(=O)(O)O)ccc4c3c2)c(C)c1
InChIKey: XXJFOVZZZZWBFG-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human PBMC assessed as induction of IL-6 secretion in supernatant after 18 hrs
Measurement: EC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 501.43, ALogP 4.42, HBA 6, HBD 3, PSA 135.63, QED 0.19
Compound (SMILES): COc1ccc(CCc2cnc3c(N)nc4cc(/C=C/P(=O)(O)O)ccc4c3c2)c(C)c1
InChIKey: KYHIRTBCIMVJCB-MDZDMXLPSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human PBMC assessed as induction of IL-6 secretion in supernatant after 18 hrs
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 449.45, ALogP 4.62, HBA 5, HBD 3, PSA 118.56, QED 0.29
Compound (SMILES): COc1ccc(CCc2cnc3c(N)nc4cc(/C=C(\F)P(=O)(O)O)ccc4c3c2)c(C)c1
InChIKey: IYXCYGXMQOYQNS-WSDLNYQXSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human PBMC assessed as induction of IL-6 secretion in supernatant after 18 hrs
Measurement: EC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 467.44, ALogP 4.91, HBA 5, HBD 3, PSA 118.56, QED 0.27
Compound (SMILES): COc1ccc(CCc2cnc3c(N)nc4cc(CCP(=O)(O)O)ccc4c3c2)c(C)c1
InChIKey: QDIIZWCSEUFKCD-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human PBMC assessed as induction of IL-6 secretion in supernatant after 18 hrs
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 451.46, ALogP 4.19, HBA 5, HBD 3, PSA 118.56, QED 0.28
Compound (SMILES): Cc1ccc2c(c1)nc(N)c1ncc(CCc3ccc(OCCCP(=O)(O)O)cc3C)cc12
InChIKey: VQMOJMMCAWMCAQ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human PBMC assessed as induction of IL-6 secretion in supernatant after 18 hrs
Measurement: EC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 465.49, ALogP 4.71, HBA 5, HBD 3, PSA 118.56, QED 0.2
Compound (SMILES): Cc1ccc2c(c1)nc(N)c1ncc(CCc3ccc(OCCCC(F)(F)P(=O)(O)O)cc3C)cc12
InChIKey: CNLLFFZUKYCCNQ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human PBMC assessed as induction of IL-6 secretion in supernatant after 18 hrs
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 515.5, ALogP 5.7, HBA 5, HBD 3, PSA 118.56, QED 0.15
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: Agonist activity at TLR7 in human PBMC assessed as induction of IL-6 secretion in supernatant after 18 hrs
Measurement: EC50 = 8200 nM (pChEMBL 5.090000152587891)
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: Agonist activity at TLR7 in human PBMC assessed as induction of IL-6 secretion in supernatant after 18 hrs
Measurement: EC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 589.58, ALogP 5.34, HBA 7, HBD 3, PSA 137.02, QED 0.1
Compound (SMILES): Cc1cc(OCCCP(=O)(O)O)ccc1CCc1cnc2c(N)nc3cc(CCC(=O)O)ccc3c2c1
InChIKey: SYZAYODKOIQUIP-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human PBMC assessed as induction of IL-6 secretion in supernatant after 18 hrs
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 523.53, ALogP 4.42, HBA 6, HBD 4, PSA 155.86, QED 0.13
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: Agonist activity at TLR7 in human PBMC assessed as induction of IL-6 secretion in supernatant after 18 hrs
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
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: Agonist activity at TLR7 in human PBMC assessed as induction of IL-6 secretion in supernatant after 18 hrs
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
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: Agonist activity at TLR7 in human PBMC assessed as induction of IL-6 secretion in supernatant after 18 hrs
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 647.61, ALogP 5.05, HBA 8, HBD 4, PSA 174.32, QED 0.07
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)OCn2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(C)C
InChIKey: UKOFBQYBTQKOPR-SEXBWERRSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 1a NS5A Y93H mutant after 3 day incubation by RT-PCR-cell-based HCV replicon assay
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 805.94, ALogP 6.53, HBA 10, HBD 4, PSA 188.8, QED 0.12
Compound (SMILES): N=C(N)c1ccc(NC(=O)C(=O)Nc2ccc(C(=N)N)cc2)cc1
InChIKey: DOQCDEYHJCYWQO-UHFFFAOYSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of human matriptase using Boc-Gln-Ala-Arg-AMC as substrate after 20 mins by fluorimetric analysis
Measurement: Ki = 492 nM (pChEMBL 6.309999942779541)
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 A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from recombinant human adenosine receptor A2b 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 A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from recombinant human adenosine receptor A2b 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 A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from recombinant human adenosine receptor A2b 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 A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from recombinant human adenosine receptor A2b 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 A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from recombinant human adenosine receptor A2b 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 A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from recombinant human adenosine receptor A2b 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 A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from recombinant human adenosine receptor A2b 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 A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from recombinant human adenosine receptor A2b 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 A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from recombinant human adenosine receptor A2b 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 A2b (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29276
Assay: Displacement of [3H]PSB-603 from recombinant rat adenosine receptor A2b 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 A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from recombinant human adenosine receptor A2b 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 A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from recombinant human adenosine receptor A2b 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 A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from recombinant human adenosine receptor A2b 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 A2b (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29276
Assay: Displacement of [3H]PSB-603 from recombinant rat adenosine receptor A2b 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 A2b (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29276
Assay: Displacement of [3H]PSB-603 from recombinant rat adenosine receptor A2b 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 A2b (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29276
Assay: Displacement of [3H]PSB-603 from recombinant rat adenosine receptor A2b 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 A2b (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29276
Assay: Displacement of [3H]PSB-603 from recombinant rat adenosine receptor A2b 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 A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from recombinant human adenosine receptor A2b 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 A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from recombinant human adenosine receptor A2b 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 A2b (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29276
Assay: Displacement of [3H]PSB-603 from recombinant rat adenosine receptor A2b 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 A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from recombinant human adenosine receptor A2b 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 A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from recombinant human adenosine receptor A2b 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 A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from recombinant human adenosine receptor A2b 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 A2b (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29276
Assay: Displacement of [3H]PSB-603 from recombinant rat adenosine receptor A2b 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