lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c[nH]nc1C(=O)Nc1ccc(F)cc1Cl
InChIKey: JSDHRGANTOLRGS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-LOX-1 in human L1236 cells assessed as reduction in conversion of arachidonic acid to 15-HETE pre-incubated 5 min before arachidonic acid substrate addition by HPLC-UV spectroscopy
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 253.66, ALogP 2.76, HBA 2, HBD 2, PSA 57.78, QED 0.86
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(F)cc2Cl)n[nH]1
InChIKey: PYJSMUJRPYJUIC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-LOX-1 in human L1236 cells assessed as reduction in conversion of arachidonic acid to 15-HETE pre-incubated 5 min before arachidonic acid substrate addition by HPLC-UV spectroscopy
Measurement: IC50 = 757 nM (pChEMBL 6.119999885559082)
Descriptors: MW 253.66, ALogP 2.76, HBA 2, HBD 2, PSA 57.78, QED 0.86
Compound (SMILES): O=C(Nc1ccc(F)cc1Cl)c1n[nH]cc1Cl
InChIKey: LDNLMLHQSORWRM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-LOX-1 in human L1236 cells assessed as reduction in conversion of arachidonic acid to 15-HETE pre-incubated 5 min before arachidonic acid substrate addition by HPLC-UV spectroscopy
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 274.08, ALogP 3.11, HBA 2, HBD 2, PSA 57.78, QED 0.88
Compound (SMILES): O=C(Nc1ccc(F)cc1Cl)c1cc(Cl)[nH]n1
InChIKey: WGWDMYZQEGVYKO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-LOX-1 in human L1236 cells assessed as reduction in conversion of arachidonic acid to 15-HETE pre-incubated 5 min before arachidonic acid substrate addition by HPLC-UV spectroscopy
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 274.08, ALogP 3.11, HBA 2, HBD 2, PSA 57.78, QED 0.88
Compound (SMILES): O=C(Nc1ccc(F)cc1Cl)c1n[nH]c(Cl)c1Cl
InChIKey: BEVTYLZKKCIGFB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-LOX-1 in human L1236 cells assessed as reduction in conversion of arachidonic acid to 15-HETE pre-incubated 5 min before arachidonic acid substrate addition by HPLC-UV spectroscopy
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 308.53, ALogP 3.76, HBA 2, HBD 2, PSA 57.78, QED 0.89
Compound (SMILES): O=C(Nc1ccc(F)cc1Cl)c1n[nH]cc1Br
InChIKey: WDEPOKCKOUIAMH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-LOX-1 in human L1236 cells assessed as reduction in conversion of arachidonic acid to 15-HETE pre-incubated 5 min before arachidonic acid substrate addition by HPLC-UV spectroscopy
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 318.53, ALogP 3.22, HBA 2, HBD 2, PSA 57.78, QED 0.89
Compound (SMILES): O=C(Nc1ccc(F)cc1Cl)c1n[nH]c(Cl)c1Br
InChIKey: KQQCEIIKSNXSLI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-LOX-1 in human L1236 cells assessed as reduction in conversion of arachidonic acid to 15-HETE pre-incubated 5 min before arachidonic acid substrate addition by HPLC-UV spectroscopy
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 352.98, ALogP 3.87, HBA 2, HBD 2, PSA 57.78, QED 0.86
Compound (SMILES): O=C(Nc1ccc(F)cc1Cl)c1n[nH]cc1I
InChIKey: DGMURFGKKPBKAR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-LOX-1 in human L1236 cells assessed as reduction in conversion of arachidonic acid to 15-HETE pre-incubated 5 min before arachidonic acid substrate addition by HPLC-UV spectroscopy
Measurement: IC50 = 551 nM (pChEMBL 6.260000228881836)
Descriptors: MW 365.53, ALogP 3.06, HBA 2, HBD 2, PSA 57.78, QED 0.8
Compound (SMILES): O=C(Nc1ccc(F)cc1Cl)c1cc(I)[nH]n1
InChIKey: PZHXEAUCBOFMFP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-LOX-1 in human L1236 cells assessed as reduction in conversion of arachidonic acid to 15-HETE pre-incubated 5 min before arachidonic acid substrate addition by HPLC-UV spectroscopy
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 365.53, ALogP 3.06, HBA 2, HBD 2, PSA 57.78, QED 0.8
Compound (SMILES): O=C(Nc1ccc(F)cc1Cl)c1cc(C(F)(F)F)[nH]n1
InChIKey: HLQHJCSMAPAWCO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-LOX-1 in human L1236 cells assessed as reduction in conversion of arachidonic acid to 15-HETE pre-incubated 5 min before arachidonic acid substrate addition by HPLC-UV spectroscopy
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 307.63, ALogP 3.47, HBA 2, HBD 2, PSA 57.78, QED 0.83
Compound (SMILES): O=C(Nc1ccc(F)cc1Cl)c1n[nH]cc1[N+](=O)[O-]
InChIKey: UDNAAVJSACNZEC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-LOX-1 in human L1236 cells assessed as reduction in conversion of arachidonic acid to 15-HETE pre-incubated 5 min before arachidonic acid substrate addition by HPLC-UV spectroscopy
Measurement: IC50 = 616 nM (pChEMBL 6.210000038146973)
Descriptors: MW 284.63, ALogP 2.36, HBA 4, HBD 2, PSA 100.92, QED 0.67
Compound (SMILES): Nc1c[nH]nc1C(=O)Nc1ccc(F)cc1Cl
InChIKey: ZJZWYASZGOPFMY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-LOX-1 in human L1236 cells assessed as reduction in conversion of arachidonic acid to 15-HETE pre-incubated 5 min before arachidonic acid substrate addition by HPLC-UV spectroscopy
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 254.65, ALogP 2.04, HBA 3, HBD 3, PSA 83.8, QED 0.77
Compound (SMILES): Nc1cc(C(=O)Nc2ccc(F)cc2Cl)n[nH]1
InChIKey: PDDGGNMBOQZMTN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-LOX-1 in human L1236 cells assessed as reduction in conversion of arachidonic acid to 15-HETE pre-incubated 5 min before arachidonic acid substrate addition by HPLC-UV spectroscopy
Measurement: IC50 = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 254.65, ALogP 2.04, HBA 3, HBD 3, PSA 83.8, QED 0.77
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1cn[nH]n1
InChIKey: OJVNTRIPQRYYMN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-LOX-1 in human L1236 cells assessed as reduction in conversion of arachidonic acid to 15-HETE pre-incubated 5 min before arachidonic acid substrate addition by HPLC-UV spectroscopy
Measurement: IC50 = 2426 nM (pChEMBL 5.619999885559082)
Descriptors: MW 206.18, ALogP 1.2, HBA 3, HBD 2, PSA 70.67, QED 0.77
Compound (SMILES): O=C(Nc1ccccc1Cl)c1cn[nH]n1
InChIKey: YOBLOLHPQXRBNG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-LOX-1 in human L1236 cells assessed as reduction in conversion of arachidonic acid to 15-HETE pre-incubated 5 min before arachidonic acid substrate addition by HPLC-UV spectroscopy
Measurement: IC50 = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 222.63, ALogP 1.71, HBA 3, HBD 2, PSA 70.67, QED 0.81
Compound (SMILES): O=C(Nc1ccc(F)cc1Cl)c1cn[nH]n1
InChIKey: QXQPMHGSSXPIFL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-LOX-1 in human L1236 cells assessed as reduction in conversion of arachidonic acid to 15-HETE pre-incubated 5 min before arachidonic acid substrate addition by HPLC-UV spectroscopy
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 240.62, ALogP 1.85, HBA 3, HBD 2, PSA 70.67, QED 0.84
Compound (SMILES): O=C(Nc1ccc(Cl)cc1Cl)c1cn[nH]n1
InChIKey: GAGGCNZJYKWGJL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-LOX-1 in human L1236 cells assessed as reduction in conversion of arachidonic acid to 15-HETE pre-incubated 5 min before arachidonic acid substrate addition by HPLC-UV spectroscopy
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 257.08, ALogP 2.36, HBA 3, HBD 2, PSA 70.67, QED 0.87
Compound (SMILES): O=C(Nc1cc(Cl)ccc1Cl)c1cn[nH]n1
InChIKey: SEZPJDBBYXXCLC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-LOX-1 in human L1236 cells assessed as reduction in conversion of arachidonic acid to 15-HETE pre-incubated 5 min before arachidonic acid substrate addition by HPLC-UV spectroscopy
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 257.08, ALogP 2.36, HBA 3, HBD 2, PSA 70.67, QED 0.87
Compound (SMILES): O=C(Nc1ccc(F)cn1)c1cn[nH]n1
InChIKey: UYHNPGUNOVSWSE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-LOX-1 in human L1236 cells assessed as reduction in conversion of arachidonic acid to 15-HETE pre-incubated 5 min before arachidonic acid substrate addition by HPLC-UV spectroscopy
Measurement: IC50 = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 207.17, ALogP 0.59, HBA 4, HBD 2, PSA 83.56, QED 0.75
Compound (SMILES): O=C(Nc1cnc2ccccc2c1)c1cn[nH]n1
InChIKey: PWNCSLAWOZKBHQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-LOX-1 in human L1236 cells assessed as reduction in conversion of arachidonic acid to 15-HETE pre-incubated 5 min before arachidonic acid substrate addition by HPLC-UV spectroscopy
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 239.24, ALogP 1.61, HBA 4, HBD 2, PSA 83.56, QED 0.71
Compound (SMILES): c1ccc2oc(-c3cc[nH]n3)nc2c1
InChIKey: PDHMUMUKXPBAJD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-LOX-1 in human L1236 cells assessed as reduction in conversion of arachidonic acid to 15-HETE pre-incubated 5 min before arachidonic acid substrate addition by HPLC-UV spectroscopy
Measurement: IC50 = 638 nM (pChEMBL 6.199999809265137)
Descriptors: MW 185.19, ALogP 2.22, HBA 3, HBD 1, PSA 54.71, QED 0.63
Compound (SMILES): Clc1ccc2nc(-c3cc[nH]n3)oc2c1
InChIKey: FUVXQEJXXAPQHS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-LOX-1 in human L1236 cells assessed as reduction in conversion of arachidonic acid to 15-HETE pre-incubated 5 min before arachidonic acid substrate addition by HPLC-UV spectroscopy
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 219.63, ALogP 2.87, HBA 3, HBD 1, PSA 54.71, QED 0.68
Compound (SMILES): Clc1ccc2oc(-c3cc[nH]n3)nc2c1
InChIKey: CTLFRZYSQHHTPY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-LOX-1 in human L1236 cells assessed as reduction in conversion of arachidonic acid to 15-HETE pre-incubated 5 min before arachidonic acid substrate addition by HPLC-UV spectroscopy
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 219.63, ALogP 2.87, HBA 3, HBD 1, PSA 54.71, QED 0.68
Compound (SMILES): Clc1ccc2nc(-c3cc(Cl)[nH]n3)oc2c1
InChIKey: YZTQZDVPRRIYLO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-LOX-1 in human L1236 cells assessed as reduction in conversion of arachidonic acid to 15-HETE pre-incubated 5 min before arachidonic acid substrate addition by HPLC-UV spectroscopy
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 254.08, ALogP 3.52, HBA 3, HBD 1, PSA 54.71, QED 0.72
Compound (SMILES): Clc1ccc2nc(-c3n[nH]c(Cl)c3Cl)oc2c1
InChIKey: ZVCGVXRSDFMHIH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-LOX-1 in human L1236 cells assessed as reduction in conversion of arachidonic acid to 15-HETE pre-incubated 5 min before arachidonic acid substrate addition by HPLC-UV spectroscopy
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 288.52, ALogP 4.18, HBA 3, HBD 1, PSA 54.71, QED 0.73
Compound (SMILES): COc1ccccc1C(=O)N/N=C/c1cc(Cc2ccccc2Cl)ccc1O
InChIKey: ALEUULBCAKDXEM-ZVHZXABRSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 assessed as reduction in 12-HHT formation pre-incubated for 5 mins before arachidonic acid addition by HPLC method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.86, ALogP 4.41, HBA 4, HBD 2, PSA 70.92, QED 0.48
Compound (SMILES): CCOc1cc(/C=C2\SC(=S)N(NC(=O)c3ccccc3Cl)C2=O)ccc1O
InChIKey: ACSHDWDJCNTEJX-YBEGLDIGSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 assessed as reduction in 12-HHT formation pre-incubated for 5 mins before arachidonic acid addition by HPLC method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.93, ALogP 3.99, HBA 6, HBD 2, PSA 78.87, QED 0.55
Compound (SMILES): CN(C)c1ccc(C(=O)NCCNc2c3c(nc4ccccc24)CCCC3)cc1.Cl
InChIKey: PFASXTGIKQFHMF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using ATC iodide substrate by Ellman's assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 388.52, ALogP 4.02, HBA 4, HBD 2, PSA 57.26, QED 0.63
Compound (SMILES): CN(C)c1ccc(C(=O)NCCCNc2c3c(nc4ccccc24)CCCC3)cc1.Cl
InChIKey: YKUSXCRXKNMUMG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using ATC iodide substrate by Ellman's assay
Measurement: IC50 = 73.3 nM (pChEMBL 7.130000114440918)
Descriptors: MW 402.54, ALogP 4.41, HBA 4, HBD 2, PSA 57.26, QED 0.57
Compound (SMILES): CN(C)c1ccc(C(=O)NCCCCNc2c3c(nc4ccccc24)CCCC3)cc1.Cl
InChIKey: SAXGCXXSOSTHKB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using ATC iodide substrate by Ellman's assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 416.57, ALogP 4.8, HBA 4, HBD 2, PSA 57.26, QED 0.52
Compound (SMILES): CN(C)c1ccc(C(=O)NCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1.Cl
InChIKey: LTFRKEIBRWQYPM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using ATC iodide substrate by Ellman's assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 430.6, ALogP 5.19, HBA 4, HBD 2, PSA 57.26, QED 0.46
Compound (SMILES): CN(C)c1ccc(C(=O)NCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1.Cl
InChIKey: FSIJFGRZTJROBL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using ATC iodide substrate by Ellman's assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 444.62, ALogP 5.58, HBA 4, HBD 2, PSA 57.26, QED 0.4
Compound (SMILES): CN(C)c1ccc(C(=O)NCCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1.Cl
InChIKey: KLLAKZDRPWAZFJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using ATC iodide substrate by Ellman's assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 458.65, ALogP 5.97, HBA 4, HBD 2, PSA 57.26, QED 0.35
Compound (SMILES): CN(C)c1ccc(C(=O)NCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1.Cl
InChIKey: JQMMSKMSQKBRKA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using ATC iodide substrate by Ellman's assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 472.68, ALogP 6.36, HBA 4, HBD 2, PSA 57.26, QED 0.3
Compound (SMILES): CN(C)c1ccc(C(=O)NCCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1.Cl
InChIKey: KGNOCGDSAXDLPI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using ATC iodide substrate by Ellman's assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 486.7, ALogP 6.75, HBA 4, HBD 2, PSA 57.26, QED 0.26
Compound (SMILES): COc1ccc2c(c1)CCCN2c1ncnc2ccccc12
InChIKey: MHEDOFSFNFEZFX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 in human U251 cells preincubated for 60 mins followed by VEGF stimulation and measured after 10 mins by ELISA
Measurement: IC50 = 111.1 nM (pChEMBL 6.949999809265137)
Descriptors: MW 291.35, ALogP 3.72, HBA 4, HBD 0, PSA 38.25, QED 0.72
Compound (SMILES): C=CCN1CC2CC(C1)N2C(c1ccc(C(=O)N(CC)CC)cc1)c1cccc(OC)c1
InChIKey: FADXIKFNLNFDLC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse brain membranes by liquid scintillation counting method
Measurement: Ki = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 433.6, ALogP 4.21, HBA 4, HBD 0, PSA 36.02, QED 0.56
Compound (SMILES): C=CCN1CC2CCC(C1)N2C(c1ccc(C(=O)N(CC)CC)cc1)c1cccc(OC)c1
InChIKey: JEULLQVXTDRYFU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse brain membranes by liquid scintillation counting method
Measurement: Ki = 3833 nM (pChEMBL 5.420000076293945)
Descriptors: MW 447.62, ALogP 4.6, HBA 4, HBD 0, PSA 36.02, QED 0.53
Compound (SMILES): C=CCN1CC2CCCC(C1)N2C(c1ccc(C(=O)N(CC)CC)cc1)c1cccc(OC)c1
InChIKey: URMGLCMETFBNDV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse brain membranes by liquid scintillation counting method
Measurement: Ki = 2267 nM (pChEMBL 5.639999866485596)
Descriptors: MW 461.65, ALogP 4.99, HBA 4, HBD 0, PSA 36.02, QED 0.49
Compound (SMILES): C=CCN1C2CCC1CN(C(c1ccc(C(=O)N(CC)CC)cc1)c1cccc(OC)c1)CC2
InChIKey: PVUAPWNVLXKZKG-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse brain membranes by liquid scintillation counting method
Measurement: Ki = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 461.65, ALogP 4.99, HBA 4, HBD 0, PSA 36.02, QED 0.49
Compound (SMILES): C=CCN1C2CCCC1CN(C(c1ccc(C(=O)N(CC)CC)cc1)c1cccc(OC)c1)CC2
InChIKey: WLYRPZMYTPWHMM-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse brain membranes by liquid scintillation counting method
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 475.68, ALogP 5.38, HBA 4, HBD 0, PSA 36.02, QED 0.46
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CCCCCCOc1ccc(CNc3ccc4[nH]ccc4c3)cc1)C2
InChIKey: UZLRAURTWLGLEO-NUVMXGFHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE using ATCI substrate incubated for 30 mins by Ellman's method based spectrophotometry
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 593.77, ALogP 6.95, HBA 6, HBD 3, PSA 78.98, QED 0.12
Compound (SMILES): O=C(c1cccc(Cl)c1Cl)N1CCn2c(nnc2-c2ccccn2)C1
InChIKey: PIZVTBZIIDCETJ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat P2X7 receptor assessed as inhibition of ATP-induced Ca2+ flux by FLIPR assay
Measurement: IC50 = 4430 nM (pChEMBL 5.349999904632568)
Descriptors: MW 374.23, ALogP 3.3, HBA 5, HBD 0, PSA 63.91, QED 0.69
Compound (SMILES): CC1c2nnc(-c3ccccn3)n2CCN1C(=O)c1cccc(Cl)c1Cl
InChIKey: LKRYOMVAVRZUMD-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat P2X7 receptor assessed as inhibition of ATP-induced Ca2+ flux by FLIPR assay
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 388.26, ALogP 3.86, HBA 5, HBD 0, PSA 63.91, QED 0.67
Compound (SMILES): CC1c2nnc(-c3ccccn3)n2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl
InChIKey: SIZSYSCZGKCDPI-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat P2X7 receptor assessed as inhibition of ATP-induced Ca2+ flux by FLIPR assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 421.81, ALogP 4.23, HBA 5, HBD 0, PSA 63.91, QED 0.62
Compound (SMILES): CC1c2nnc(-c3ccc(F)cc3)n2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl
InChIKey: LFIVNQALZJXDAJ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat P2X7 receptor assessed as inhibition of ATP-induced Ca2+ flux by FLIPR assay
Measurement: IC50 = 7450 nM (pChEMBL 5.130000114440918)
Descriptors: MW 438.81, ALogP 4.97, HBA 4, HBD 0, PSA 51.02, QED 0.53
Compound (SMILES): CC1Cn2c(nnc2-c2ccc(F)cc2)CN1C(=O)c1cccc(Cl)c1Cl
InChIKey: LEKYBEUSNCUHQO-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat P2X7 receptor assessed as inhibition of ATP-induced Ca2+ flux by FLIPR assay
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 405.26, ALogP 4.44, HBA 4, HBD 0, PSA 51.02, QED 0.63
Compound (SMILES): CC1Cn2c(nnc2-c2ccc(F)cc2)CN1C(=O)c1cccc(C(F)(F)F)c1Cl
InChIKey: UJTOQBQDAYTWPS-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat P2X7 receptor assessed as inhibition of ATP-induced Ca2+ flux by FLIPR assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 438.81, ALogP 4.8, HBA 4, HBD 0, PSA 51.02, QED 0.54
Compound (SMILES): CC1CN(C(=O)c2cccc(Cl)c2Cl)Cc2nnc(-c3ccc(F)cc3)n21
InChIKey: HZFBDSBFUYCNMB-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat P2X7 receptor assessed as inhibition of ATP-induced Ca2+ flux by FLIPR assay
Measurement: IC50 = 7810 nM (pChEMBL 5.110000133514404)
Descriptors: MW 405.26, ALogP 4.61, HBA 4, HBD 0, PSA 51.02, QED 0.63
Compound (SMILES): CC1CN(C(=O)c2cccc(C(F)(F)F)c2Cl)Cc2nnc(-c3ccc(F)cc3)n21
InChIKey: YGLDZWHUAGAZTE-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat P2X7 receptor assessed as inhibition of ATP-induced Ca2+ flux by FLIPR assay
Measurement: IC50 = 11760 nM (pChEMBL 4.929999828338623)
Descriptors: MW 438.81, ALogP 4.97, HBA 4, HBD 0, PSA 51.02, QED 0.53
Compound (SMILES): CC1c2nnc(-c3ccccn3)n2CCN1C(=O)c1cccc(C(F)(F)F)c1F
InChIKey: BEOVYTUZTURCQK-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat P2X7 receptor assessed as inhibition of ATP-induced Ca2+ flux by FLIPR assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 405.36, ALogP 3.72, HBA 5, HBD 0, PSA 63.91, QED 0.61
Compound (SMILES): CC1c2nnc(-c3cnccn3)n2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl
InChIKey: ZAJVOXZSUBHRRY-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat P2X7 receptor assessed as inhibition of ATP-induced Ca2+ flux by FLIPR assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 422.8, ALogP 3.62, HBA 6, HBD 0, PSA 76.8, QED 0.63
Compound (SMILES): CC1Cn2c(nnc2-c2ccccc2)CN1C(=O)c1cccc(Cl)c1Cl
InChIKey: HJXDJVUZQAGWAO-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat P2X7 receptor assessed as inhibition of ATP-induced Ca2+ flux by FLIPR assay
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 387.27, ALogP 4.3, HBA 4, HBD 0, PSA 51.02, QED 0.66
Compound (SMILES): CC1Cn2c(nnc2-c2ccccc2)CN1C(=O)c1cccc(C(F)(F)F)c1Cl
InChIKey: ZBWWENBLBXGTGG-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat P2X7 receptor assessed as inhibition of ATP-induced Ca2+ flux by FLIPR assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 420.82, ALogP 4.66, HBA 4, HBD 0, PSA 51.02, QED 0.61
Compound (SMILES): C[C@@H]1c2nnc(-c3ccccn3)n2CCN1C(=O)c1cccc(Cl)c1Cl
InChIKey: LKRYOMVAVRZUMD-LLVKDONJSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat P2X7 receptor assessed as inhibition of ATP-induced Ca2+ flux by FLIPR assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 388.26, ALogP 3.86, HBA 5, HBD 0, PSA 63.91, QED 0.67
Compound (SMILES): C[C@H]1c2nnc(-c3ccccn3)n2CCN1C(=O)c1cccc(Cl)c1Cl
InChIKey: LKRYOMVAVRZUMD-NSHDSACASA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat P2X7 receptor assessed as inhibition of ATP-induced Ca2+ flux by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.26, ALogP 3.86, HBA 5, HBD 0, PSA 63.91, QED 0.67
Compound (SMILES): C[C@H]1Cn2c(nnc2-c2ccc(F)cc2)CN1C(=O)c1cccc(Cl)c1Cl
InChIKey: LEKYBEUSNCUHQO-NSHDSACASA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat P2X7 receptor assessed as inhibition of ATP-induced Ca2+ flux by FLIPR assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 405.26, ALogP 4.44, HBA 4, HBD 0, PSA 51.02, QED 0.63
Compound (SMILES): C[C@@H]1Cn2c(nnc2-c2ccc(F)cc2)CN1C(=O)c1cccc(Cl)c1Cl
InChIKey: LEKYBEUSNCUHQO-LLVKDONJSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat P2X7 receptor assessed as inhibition of ATP-induced Ca2+ flux by FLIPR assay
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 405.26, ALogP 4.44, HBA 4, HBD 0, PSA 51.02, QED 0.63
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CCCCCCOc1ccc3[nH]ccc3c1)C2
InChIKey: HNFSPEBZTVFBFK-VZPHFUHGSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE using ATCI substrate incubated for 30 mins by Ellman's method based spectrophotometry
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 488.63, ALogP 5.34, HBA 5, HBD 2, PSA 66.95, QED 0.31
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CCCCCC(=O)Nc1ccc3[nH]ccc3c1)C2
InChIKey: WIPCMJXSXVWXKA-UUOHFWCXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE using ATCI substrate incubated for 30 mins by Ellman's method based spectrophotometry
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 501.63, ALogP 4.9, HBA 5, HBD 3, PSA 86.82, QED 0.3
Compound (SMILES): COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCCCCN1CC[C@@]23C=C[C@H](O)C[C@@H]2Oc2c(OC)ccc(c23)C1
InChIKey: OADACFOUZJRVTL-OBXBIWFYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE using ATCI substrate incubated for 30 mins by Ellman's method based spectrophotometry
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 587.72, ALogP 4.16, HBA 7, HBD 3, PSA 113.12, QED 0.18
Compound (SMILES): CSC[C@@H]1CN(Cc2c[nH]c3c(O)ncnc23)C[C@H]1O
InChIKey: DBPWKRQKYPFTJB-VHSXEESVSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q8T9Z7
Assay: Inhibition of recombinant Plasmodium falciparum PNP using inosine as substrate by xanthine oxidase coupling enzyme assay
Measurement: Ki = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 294.38, ALogP 0.82, HBA 6, HBD 3, PSA 85.27, QED 0.77
Compound (SMILES): CSC[C@@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@H]1O
InChIKey: NTHMDFGHOCNNOE-VHSXEESVSA-N
Target: S-methyl-5'-thioadenosine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13126
Assay: Inhibition of human MTAP using methylthioadenosine as substrate by xanthine oxidase coupling enzyme assay
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 293.4, ALogP 0.7, HBA 6, HBD 3, PSA 91.06, QED 0.77
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)NCC(=O)O)cc1
InChIKey: GBMCQAFUZADKNA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2 incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 9829 nM (pChEMBL 5.010000228881836)
Descriptors: MW 342.42, ALogP 1.31, HBA 4, HBD 2, PSA 103.78, QED 0.7
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@@H](C)C(=O)O)cc1
InChIKey: WCVSREODEKXTQX-LBPRGKRZSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2 incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 356.44, ALogP 1.7, HBA 4, HBD 2, PSA 103.78, QED 0.7
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@@H](CC(C)C)C(=O)O)cc1
InChIKey: LHJLSOPDCVPSEY-KRWDZBQOSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2 incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 398.53, ALogP 2.73, HBA 4, HBD 2, PSA 103.78, QED 0.6
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIKey: OVUNUDNOAFVUHU-FQEVSTJZSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2 incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 432.54, ALogP 2.92, HBA 4, HBD 2, PSA 103.78, QED 0.57
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1
InChIKey: LIFGCPLLTRFUKR-QFIPXVFZSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2 incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 471.58, ALogP 3.4, HBA 4, HBD 3, PSA 119.57, QED 0.4
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@@H](CO)C(=O)O)cc1
InChIKey: QGLLVAQBUYPUKB-AWEZNQCLSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2 incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 942 nM (pChEMBL 6.03000020980835)
Descriptors: MW 372.44, ALogP 0.67, HBA 5, HBD 3, PSA 124.01, QED 0.55
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)cc1
InChIKey: XBHFMBJIYPVLCL-FQEVSTJZSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2 incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 788 nM (pChEMBL 6.099999904632568)
Descriptors: MW 448.54, ALogP 2.63, HBA 5, HBD 3, PSA 124.01, QED 0.49
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: VEDHVPORQGHNTB-HNNXBMFYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2 incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 414.48, ALogP 1.55, HBA 5, HBD 3, PSA 141.08, QED 0.47
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@@H](CCCCN)C(=O)O)cc1.O=C(O)C(F)(F)F
InChIKey: FXZWPUZPHVPALL-LMOVPXPDSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2 incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 707 nM (pChEMBL 6.150000095367432)
Descriptors: MW 413.54, ALogP 1.81, HBA 5, HBD 3, PSA 129.8, QED 0.42
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)cc1.O=C(O)C(F)(F)F
InChIKey: KRFQGGOFGORXRN-NTISSMGPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2 incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 507 nM (pChEMBL 6.289999961853027)
Descriptors: MW 441.55, ALogP 0.94, HBA 5, HBD 5, PSA 165.68, QED 0.17
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@@H](CS)C(=O)O)cc1
InChIKey: NORWACVANZOJRL-AWEZNQCLSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2 incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 9338 nM (pChEMBL 5.03000020980835)
Descriptors: MW 388.51, ALogP 1.61, HBA 5, HBD 3, PSA 103.78, QED 0.53
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@@H](CCSC)C(=O)O)cc1
InChIKey: BXEHBGFSFKUIIG-INIZCTEOSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2 incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 958 nM (pChEMBL 6.019999980926514)
Descriptors: MW 416.57, ALogP 2.43, HBA 5, HBD 2, PSA 103.78, QED 0.54
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)NCC(N)=O)cc1
InChIKey: SSLAORIGTKDWNX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2 incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 341.43, ALogP 0.71, HBA 4, HBD 2, PSA 109.57, QED 0.69
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@@H](C)C(N)=O)cc1
InChIKey: QRBLJJKWRJOQJZ-LBPRGKRZSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2 incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 355.46, ALogP 1.1, HBA 4, HBD 2, PSA 109.57, QED 0.69
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@@H](CC(C)C)C(N)=O)cc1
InChIKey: KUTNLOCRWRUAPB-KRWDZBQOSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1 incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 397.54, ALogP 2.13, HBA 4, HBD 2, PSA 109.57, QED 0.6
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc1
InChIKey: OXVGTYUWTSCSAX-FQEVSTJZSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1 incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 431.56, ALogP 2.32, HBA 4, HBD 2, PSA 109.57, QED 0.57
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)cc1
InChIKey: LSZXXESWNFYYQR-QFIPXVFZSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1 incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 470.6, ALogP 2.81, HBA 4, HBD 3, PSA 125.36, QED 0.4
Compound (SMILES): C[C@H]1Cn2c(nnc2-c2ccc(F)cc2)CN1C(=O)c1cccc(C(F)(F)F)c1Cl
InChIKey: UJTOQBQDAYTWPS-NSHDSACASA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat P2X7 receptor assessed as inhibition of ATP-induced Ca2+ flux by FLIPR assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 438.81, ALogP 4.8, HBA 4, HBD 0, PSA 51.02, QED 0.54
Compound (SMILES): C[C@H]1Cn2c(nnc2-c2cnccn2)CN1C(=O)c1cccc(Cl)c1Cl
InChIKey: RSIPEUHWMRBWAI-JTQLQIEISA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat P2X7 receptor assessed as inhibition of ATP-induced Ca2+ flux by FLIPR assay
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 389.25, ALogP 3.09, HBA 6, HBD 0, PSA 76.8, QED 0.67
Compound (SMILES): C[C@H]1Cn2c(nnc2-c2cnccn2)CN1C(=O)c1cccc(C(F)(F)F)c1Cl
InChIKey: CBALFSAMBBBIDC-JTQLQIEISA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat P2X7 receptor assessed as inhibition of ATP-induced Ca2+ flux by FLIPR assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 422.8, ALogP 3.45, HBA 6, HBD 0, PSA 76.8, QED 0.63
Compound (SMILES): C[C@H]1Cn2c(nnc2-c2ccccn2)CN1C(=O)c1cccc(Cl)c1Cl
InChIKey: BWTYBBRWSXSDAS-NSHDSACASA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat P2X7 receptor assessed as inhibition of ATP-induced Ca2+ flux by FLIPR assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 388.26, ALogP 3.69, HBA 5, HBD 0, PSA 63.91, QED 0.67
Compound (SMILES): C[C@H]1Cn2c(nnc2-c2cccc(F)n2)CN1C(=O)c1cccc(Cl)c1Cl
InChIKey: IITDXWDZXDVZRA-JTQLQIEISA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat P2X7 receptor assessed as inhibition of ATP-induced Ca2+ flux by FLIPR assay
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 406.25, ALogP 3.83, HBA 5, HBD 0, PSA 63.91, QED 0.61
Compound (SMILES): COc1ccnc(-c2nnc3n2C[C@H](C)N(C(=O)c2cccc(Cl)c2Cl)C3)c1
InChIKey: MULCYNKNDJVWBS-NSHDSACASA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat P2X7 receptor assessed as inhibition of ATP-induced Ca2+ flux by FLIPR assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 418.28, ALogP 3.7, HBA 6, HBD 0, PSA 73.14, QED 0.65
Compound (SMILES): C[C@H]1Cn2c(nnc2-c2ccc(F)cn2)CN1C(=O)c1cccc(Cl)c1Cl
InChIKey: AACREYRHBBEZTH-JTQLQIEISA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat P2X7 receptor assessed as inhibition of ATP-induced Ca2+ flux by FLIPR assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 406.25, ALogP 3.83, HBA 5, HBD 0, PSA 63.91, QED 0.65
Compound (SMILES): C[C@H]1Cn2c(nnc2-c2ncc(F)cn2)CN1C(=O)c1cccc(Cl)c1Cl
InChIKey: YPTLIGPRZNCUDE-VIFPVBQESA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat P2X7 receptor assessed as inhibition of ATP-induced Ca2+ flux by FLIPR assay
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 407.24, ALogP 3.23, HBA 6, HBD 0, PSA 76.8, QED 0.65
Compound (SMILES): C[C@H]1Cn2c(nnc2-c2cc(F)ccn2)CN1C(=O)c1cccc(Cl)c1Cl
InChIKey: BACUOQUEHLTBIV-JTQLQIEISA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat P2X7 receptor assessed as inhibition of ATP-induced Ca2+ flux by FLIPR assay
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 406.25, ALogP 3.83, HBA 5, HBD 0, PSA 63.91, QED 0.65
Compound (SMILES): CC1=C(C(=O)OC2CCCCC2)C(c2ccc([N+](=O)[O-])cc2)C2=C(CC(C)(C)CC2=O)N1
InChIKey: SWWVFYHSSOWZMF-UHFFFAOYSA-N
Target: Neurogenic locus notch homolog protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46531
Assay: Inhibition of Notch1 deltaE mutant (unknown origin) expressed in HEK293 cells after 16 hrs by resazurin dye-based luciferase reporter gene assay
Measurement: IC50 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 438.52, ALogP 5.07, HBA 6, HBD 1, PSA 98.54, QED 0.4
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)cc1
InChIKey: OBJNFLYHUXWUPF-IZZDOVSWSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin)
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 566.07, ALogP 6.33, HBA 6, HBD 4, PSA 115.04, QED 0.16
Compound (SMILES): COc1ccc(Nc2nccc(-c3ccc4nc(C)n(C(C)C)c4c3)n2)cc1
InChIKey: KEBMLXBFCRPVRB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human CDK1/cyclin B1 (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 373.46, ALogP 5.13, HBA 6, HBD 1, PSA 64.86, QED 0.52
Compound (SMILES): Cc1nc2ccc(-c3ccnc(Nc4ccc(N5CCNCC5)cn4)n3)cc2n1C(C)C
InChIKey: MRYLLITXXQUJLZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human CDK1/cyclin B1 (unknown origin)
Measurement: IC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 428.54, ALogP 3.93, HBA 8, HBD 2, PSA 83.79, QED 0.5
Compound (SMILES): Cc1nc2ccc(-c3ccnc(Nc4ccc(CN5CCN(C(C)C)CC5)cn4)n3)cc2n1C(C)C
InChIKey: LSCLFKMMDSPABA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human CDK1/cyclin B1 (unknown origin)
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 484.65, ALogP 5.05, HBA 8, HBD 1, PSA 75, QED 0.39
Compound (SMILES): C#CCNc1nc(Nc2ccccc2)ncc1Br
InChIKey: BXRKDOWYJKMJAE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of recombinant CDK2/GST-fused cyclin E (unknown origin) expressed in baculovirus infected insect Sf9 cells by substrate phosphorylation assay in presence of [33P]-gamma adenosine triphosphate
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 303.16, ALogP 3.03, HBA 4, HBD 2, PSA 49.84, QED 0.85
Compound (SMILES): C[C@H](CO)Nc1nc(Nc2ccc([S+](N)[O-])cc2)ncc1Br
InChIKey: VYBXBFJBJFGIHE-CLDGFBLDSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of recombinant CDK2/GST-fused cyclin E (unknown origin) expressed in baculovirus infected insect Sf9 cells by substrate phosphorylation assay in presence of [33P]-gamma adenosine triphosphate
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 386.28, ALogP 1.76, HBA 7, HBD 4, PSA 119.15, QED 0.56
Compound (SMILES): C[C@@H](O)[C@@H](C)Nc1nc(Nc2ccc([S+](N)[O-])cc2)ncc1Br
InChIKey: CKQXWWXJHFTWJZ-BIJWWHILSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of recombinant CDK2/GST-fused cyclin E (unknown origin) expressed in baculovirus infected insect Sf9 cells by substrate phosphorylation assay in presence of [33P]-gamma adenosine triphosphate
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 400.3, ALogP 2.15, HBA 7, HBD 4, PSA 119.15, QED 0.55
Compound (SMILES): C[C@@H](O)[C@@H](C)Oc1nc(Nc2ccc([S+](N)[O-])cc2)ncc1Br
InChIKey: SPRSVKHLNRKLHA-BIJWWHILSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of recombinant CDK2/GST-fused cyclin E (unknown origin) expressed in baculovirus infected insect Sf9 cells by substrate phosphorylation assay in presence of [33P]-gamma adenosine triphosphate
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 401.29, ALogP 2.11, HBA 7, HBD 3, PSA 116.35, QED 0.64
Compound (SMILES): CC[S@@](=N)(=O)c1ccc(Nc2ncc(Br)c(N[C@H](C)[C@@H](C)O)n2)cc1
InChIKey: KAAFPSZABFPQAX-GILQPQBKSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of recombinant CDK2/GST-fused cyclin E (unknown origin) expressed in baculovirus infected insect Sf9 cells by substrate phosphorylation assay in presence of [33P]-gamma adenosine triphosphate
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 428.36, ALogP 3.59, HBA 7, HBD 4, PSA 110.99, QED 0.54
Compound (SMILES): CC(C)(C)c1cc2c(N/N=C/c3nccs3)ncnc2s1
InChIKey: UQGAUIUITCUNKH-CNHKJKLMSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) expressed in baculovirus infected insect Sf9 cells assessed as inhibition of GST-tagged Rb phosphorylation after 30 mins in presence of [33P]-ATP
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 317.44, ALogP 3.89, HBA 7, HBD 1, PSA 63.06, QED 0.59
Compound (SMILES): CC(N)c1csc(/C=N/Nc2ncnc3sc(C(C)(C)C)cc23)n1
InChIKey: NXJBRNMFUDSMTE-CGOBSMCZSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) expressed in baculovirus infected insect Sf9 cells assessed as inhibition of GST-tagged Rb phosphorylation after 30 mins in presence of [33P]-ATP
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 360.51, ALogP 3.91, HBA 8, HBD 2, PSA 89.08, QED 0.54
Compound (SMILES): CC(N)c1csc(/C=N/Nc2ncnc3sc(C(C)C(C)C)cc23)n1
InChIKey: MDKJRBHORJLFLZ-AERZKKPOSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) expressed in baculovirus infected insect Sf9 cells assessed as inhibition of GST-tagged Rb phosphorylation after 30 mins in presence of [33P]-ATP
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 374.54, ALogP 4.37, HBA 8, HBD 2, PSA 89.08, QED 0.49
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-c2ncccc2O)cc1
InChIKey: QXSFCBSNNSYZFO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity at CCR9 receptor (unknown origin) assessed as inhibition of TECK-induced calcium mobilization incubated for 10 mins prior to TECK induction
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 416.93, ALogP 5.21, HBA 4, HBD 2, PSA 79.29, QED 0.61
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-c2c(O)ccc[n+]2[O-])cc1
InChIKey: YPVVQTPKJTWXIJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity at CCR9 receptor (unknown origin) assessed as inhibition of TECK-induced calcium mobilization incubated for 10 mins prior to TECK induction
Measurement: IC50 = 491 nM (pChEMBL 6.309999942779541)
Descriptors: MW 432.93, ALogP 4.44, HBA 4, HBD 2, PSA 93.34, QED 0.47
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-c2nccc(CO)c2O)cc1
InChIKey: UMSWZPJBWDOCDN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity at CCR9 receptor (unknown origin) assessed as inhibition of TECK-induced calcium mobilization incubated for 10 mins prior to TECK induction
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 446.96, ALogP 4.7, HBA 5, HBD 3, PSA 99.52, QED 0.53
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-c2nccnc2N)cc1
InChIKey: WKUZBDLDKOSYOV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity at CCR9 receptor (unknown origin) assessed as inhibition of TECK-induced calcium mobilization incubated for 10 mins prior to TECK induction
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 416.93, ALogP 4.48, HBA 5, HBD 2, PSA 97.97, QED 0.65
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-c2nnccc2N)cc1
InChIKey: NPYXXORYEHHBOI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity at CCR9 receptor (unknown origin) by buffer chemotaxis assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 416.93, ALogP 4.48, HBA 5, HBD 2, PSA 97.97, QED 0.65
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-c2ncncc2O)cc1
InChIKey: KVLNMSCYNVITSC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity at CCR9 receptor (unknown origin) by buffer chemotaxis assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 417.92, ALogP 4.6, HBA 5, HBD 2, PSA 92.18, QED 0.65