lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1ncnc2ccc(-c3cccc(F)c3)nc12
InChIKey: TWTLUQDFSDYZKO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: MAP4K4 Inhibition Assay: The kinase activity of purified human MAP4K4 kinase domain was measured by monitoring the phosphorylation of a peptide substrate derived from moesin protein (Leu-Gly-Arg-Asp-Lys-Tyr-Lys-Thr-Leu-Arg-Gln-Ile-Arg-Gln) fluorescently labeled on the N-terminus with 5-carboxyfluorescein using the Caliper LabChip technology (Caliper Life Sciences, Hopkinton, Mass.). To determine inhibition constants (IC50), compounds were serially diluted in DMSO and added to 10 uL kinase reactions containing 1 nM purified MAP4K4 enzyme, 1 uM peptide substrate, 10 uM ATP, 10 mM MgCl2, 1 mM EGTA, 50 mM Hepes pH 7.2, 1 mM DTT, 0.01% Triton X-100, and 2% DMSO. Reactions were incubated at room temperature in Perkin Elmer Proxiplates for 45 minutes and stopped by the addition of 10 uL of an EDTA-containing solution (50 mM Hepes pH 7.2, 40 mM EDTA, 0.02% Triton X-100). The fraction of phosphorylated peptide was determined as a fraction of total peptide substrate using the Caliper Lab Chip 3000 according to the manufacturer's instructions. IC50 values were determined using the four-parameter non-linear fit model.
Measurement: IC50 = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 240.24, ALogP 2.41, HBA 4, HBD 1, PSA 64.69, QED 0.71
Compound (SMILES): Nc1ncnc2ccc(-c3ccnc(F)c3)nc12
InChIKey: CLODUYRNZMIONW-UHFFFAOYSA-N
Target: Misshapen-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N4C8
Assay: Inhibition of human 6His-TEV-Avi-MINK1(1 to 328)-GNS expressed in baculovirus-infected sf21 cells using LRRKtide as substrate preincubated for 30 mins followed by substrate addition and measured after 75 to 90 mins by ADP-Glo Reagent based method
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 241.23, ALogP 1.81, HBA 5, HBD 1, PSA 77.58, QED 0.66
Compound (SMILES): N[C@H]1CCCC[C@H]1Nc1cc2nc[nH]c(=O)c2c(Nc2cccc3[nH]ccc23)n1
InChIKey: JBBNRIFQSNWZOK-XJKSGUPXSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of Lyn (unknown origin)
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 389.46, ALogP 3.22, HBA 6, HBD 5, PSA 124.51, QED 0.36
Compound (SMILES): N[C@H]1COCC[C@H]1Nc1cc2nc[nH]c(=O)c2c(Nc2cccc3cc[nH]c23)n1
InChIKey: LZAOAQYGUGHFQO-QWHCGFSZSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of Lyn (unknown origin)
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 391.44, ALogP 2.07, HBA 7, HBD 5, PSA 133.74, QED 0.36
Compound (SMILES): C[C@H](N)CNc1cc2nc[nH]c(=O)c2c(Nc2cccc3cc[nH]c23)n1
InChIKey: GVRXIDPSFXZQGC-JTQLQIEISA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of Lyn (unknown origin)
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 349.4, ALogP 2.3, HBA 6, HBD 5, PSA 124.51, QED 0.38
Compound (SMILES): O=c1[nH]cnc2cc(N[C@@H]3CCCNC3)nc(Nc3cccc4cc[nH]c34)c12
InChIKey: SYCNFZSLURHSBO-CYBMUJFWSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of Lyn (unknown origin)
Measurement: IC50 = 315 nM (pChEMBL 6.5)
Descriptors: MW 375.44, ALogP 2.71, HBA 6, HBD 5, PSA 110.52, QED 0.38
Compound (SMILES): Cc1c[nH]c2c(Nc3nc(N[C@@H]4CCOC[C@@H]4N)cc4nc[nH]c(=O)c34)cccc12
InChIKey: WCSCGZHKZNEMNJ-UONOGXRCSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of Lyn (unknown origin)
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 405.46, ALogP 2.38, HBA 7, HBD 5, PSA 133.74, QED 0.35
Compound (SMILES): Cc1nc2cc(N[C@@H]3CCCC[C@@H]3N)nc(Nc3cccc4c(C)c[nH]c34)c2c(=O)[nH]1
InChIKey: PVBNHEXAZQJRCD-JKSUJKDBSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of Lyn (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.52, ALogP 3.84, HBA 6, HBD 5, PSA 124.51, QED 0.34
Compound (SMILES): Cn1cc2c(Nc3nc(N[C@@H]4CCOC[C@@H]4N)cc4cc[nH]c(=O)c34)cccc2n1
InChIKey: UILXYBOXAAJRAE-WMLDXEAASA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of Lyn (unknown origin)
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 405.46, ALogP 2.08, HBA 8, HBD 4, PSA 122.88, QED 0.41
Compound (SMILES): N[C@H]1CCCC[C@H]1Nc1cc2cc[nH]c(=O)c2c(Nc2cccc3c(Cl)c[nH]c23)n1
InChIKey: DNNZXXBLUGPLSI-JKSUJKDBSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of Lyn (unknown origin)
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 422.92, ALogP 4.48, HBA 5, HBD 5, PSA 111.62, QED 0.33
Compound (SMILES): N[C@H]1COCC[C@H]1Nc1cc2cc[nH]c(=O)c2c(Nc2cccc3cc[nH]c23)n1
InChIKey: VPFQXVNSENBLHV-LSDHHAIUSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of Lyn (unknown origin)
Measurement: IC50 = 1195 nM (pChEMBL 5.920000076293945)
Descriptors: MW 390.45, ALogP 2.68, HBA 6, HBD 5, PSA 120.85, QED 0.37
Compound (SMILES): Cc1c[nH]c2c(Nc3nc(N[C@@H]4CCCC[C@@H]4N)cc4cc[nH]c(=O)c34)cccc12
InChIKey: LJRBXGZFMWMQNY-DLBZAZTESA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of Lyn (unknown origin)
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 402.5, ALogP 4.14, HBA 5, HBD 5, PSA 111.62, QED 0.35
Compound (SMILES): CCN(CC)CCCOc1ccc(CC2NCCc3cc(OC)c(OC)cc32)cc1
InChIKey: VDJWQPUIGRSGSM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BuChE in equine serum using S-butyrylthiocholine iodide as substrate preincubated with enzyme for 6 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 20810 nM (pChEMBL 4.679999828338623)
Descriptors: MW 412.57, ALogP 4.24, HBA 5, HBD 1, PSA 42.96, QED 0.56
Compound (SMILES): CCN(CC)CCCCOc1ccc(CC2NCCc3cc(OC)c(OC)cc32)cc1
InChIKey: OAKAYEJFOALZCQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BuChE in equine serum using S-butyrylthiocholine iodide as substrate preincubated with enzyme for 6 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 15290 nM (pChEMBL 4.820000171661377)
Descriptors: MW 426.6, ALogP 4.63, HBA 5, HBD 1, PSA 42.96, QED 0.5
Compound (SMILES): CCN(CC)CCCCCOc1ccc(CC2NCCc3cc(OC)c(OC)cc32)cc1
InChIKey: YDCKXZGCHIHWFC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BuChE in equine serum using S-butyrylthiocholine iodide as substrate preincubated with enzyme for 6 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 10280 nM (pChEMBL 4.989999771118164)
Descriptors: MW 440.63, ALogP 5.02, HBA 5, HBD 1, PSA 42.96, QED 0.44
Compound (SMILES): CCN(CC)CCCCCCOc1ccc(CC2NCCc3cc(OC)c(OC)cc32)cc1
InChIKey: BPECKLWRCAONGX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BuChE in equine serum using S-butyrylthiocholine iodide as substrate preincubated with enzyme for 6 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 4950 nM (pChEMBL 5.300000190734863)
Descriptors: MW 454.66, ALogP 5.41, HBA 5, HBD 1, PSA 42.96, QED 0.39
Compound (SMILES): CCN(CC)CCCCCCCOc1ccc(CC2NCCc3cc(OC)c(OC)cc32)cc1
InChIKey: IBNUPQRPYIGIJX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BuChE in equine serum using S-butyrylthiocholine iodide as substrate preincubated with enzyme for 6 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 9130 nM (pChEMBL 5.039999961853027)
Descriptors: MW 468.68, ALogP 5.8, HBA 5, HBD 1, PSA 42.96, QED 0.33
Compound (SMILES): CCN(CC)CCCCCCCCOc1ccc(CC2NCCc3cc(OC)c(OC)cc32)cc1
InChIKey: RGPQRACGWSQAQV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BuChE in equine serum using S-butyrylthiocholine iodide as substrate preincubated with enzyme for 6 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 20060 nM (pChEMBL 4.699999809265137)
Descriptors: MW 482.71, ALogP 6.19, HBA 5, HBD 1, PSA 42.96, QED 0.29
Compound (SMILES): COc1cc2c(cc1OC)C(Cc1ccc(OCCCCCCN(C)C)cc1)NCC2
InChIKey: BYRLMUHGBXCVOH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BuChE in equine serum using S-butyrylthiocholine iodide as substrate preincubated with enzyme for 6 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 8650 nM (pChEMBL 5.059999942779541)
Descriptors: MW 426.6, ALogP 4.63, HBA 5, HBD 1, PSA 42.96, QED 0.5
Compound (SMILES): CCCN(CCC)CCCCCCOc1ccc(CC2NCCc3cc(OC)c(OC)cc32)cc1
InChIKey: QRPYZNBZKALWQQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BuChE in equine serum using S-butyrylthiocholine iodide as substrate preincubated with enzyme for 6 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 4320 nM (pChEMBL 5.369999885559082)
Descriptors: MW 482.71, ALogP 6.19, HBA 5, HBD 1, PSA 42.96, QED 0.29
Compound (SMILES): CCCCN(CCCC)CCCCCCOc1ccc(CC2NCCc3cc(OC)c(OC)cc32)cc1
InChIKey: FQFUKTCPJFQACE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BuChE in equine serum using S-butyrylthiocholine iodide as substrate preincubated with enzyme for 6 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 3460 nM (pChEMBL 5.460000038146973)
Descriptors: MW 510.76, ALogP 6.97, HBA 5, HBD 1, PSA 42.96, QED 0.22
Compound (SMILES): COc1cc2c(cc1OC)C(Cc1ccc(OCCCCCCN3CCCC3C)cc1)NCC2
InChIKey: AGSNRWKROFLBLI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BuChE in equine serum using S-butyrylthiocholine iodide as substrate preincubated with enzyme for 6 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 466.67, ALogP 5.56, HBA 5, HBD 1, PSA 42.96, QED 0.42
Compound (SMILES): COc1cc2c(cc1OC)C(Cc1ccc(OCCCCCCN3CCCCC3C)cc1)NCC2
InChIKey: FINWRTHNMLWWST-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BuChE in equine serum using S-butyrylthiocholine iodide as substrate preincubated with enzyme for 6 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 3130 nM (pChEMBL 5.5)
Descriptors: MW 480.69, ALogP 5.95, HBA 5, HBD 1, PSA 42.96, QED 0.38
Compound (SMILES): COc1cc2c(cc1OC)C(Cc1ccc(OCCCCCCN3CCCCC3)cc1)NCC2
InChIKey: XIKIQDHFFVIHEZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BuChE in equine serum using S-butyrylthiocholine iodide as substrate preincubated with enzyme for 6 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 466.67, ALogP 5.56, HBA 5, HBD 1, PSA 42.96, QED 0.42
Compound (SMILES): COc1cc2c(cc1OC)C(Cc1ccc(OCCCCCCN3CCCC3)cc1)NCC2
InChIKey: QSASVTHZZTZXAN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BuChE in equine serum using S-butyrylthiocholine iodide as substrate preincubated with enzyme for 6 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 452.64, ALogP 5.17, HBA 5, HBD 1, PSA 42.96, QED 0.45
Compound (SMILES): COc1cc2c(cc1OC)C(Cc1ccc(OCCCCCCN3CCC(O)CC3)cc1)NCC2
InChIKey: SWHJODKSCKXUAX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BuChE in equine serum using S-butyrylthiocholine iodide as substrate preincubated with enzyme for 6 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 14160 nM (pChEMBL 4.849999904632568)
Descriptors: MW 482.67, ALogP 4.53, HBA 6, HBD 2, PSA 63.19, QED 0.43
Compound (SMILES): COc1cc2c(cc1OC)C(Cc1ccc(OCCCCCCN3CCOCC3)cc1)NCC2
InChIKey: CGEXLUGJCRHUDI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BuChE in equine serum using S-butyrylthiocholine iodide as substrate preincubated with enzyme for 6 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 13010 nM (pChEMBL 4.889999866485596)
Descriptors: MW 468.64, ALogP 4.4, HBA 6, HBD 1, PSA 52.19, QED 0.47
Compound (SMILES): COc1cc2c(cc1OC)C(Cc1ccc(OCCCCCCN3CCC(O)(Cc4ccccc4)CC3)cc1)NCC2
InChIKey: MQRDMBHMFXHDQV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BuChE in equine serum using S-butyrylthiocholine iodide as substrate preincubated with enzyme for 6 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 12830 nM (pChEMBL 4.889999866485596)
Descriptors: MW 572.79, ALogP 6.14, HBA 6, HBD 2, PSA 63.19, QED 0.23
Compound (SMILES): COc1cc2c(cc1OC)C(Cc1ccc(OCCCCCCN3CCN(c4ccccc4)CC3)cc1)NCC2
InChIKey: MJOOYKDRCXTTQQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BuChE in equine serum using S-butyrylthiocholine iodide as substrate preincubated with enzyme for 6 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 8780 nM (pChEMBL 5.059999942779541)
Descriptors: MW 543.75, ALogP 5.89, HBA 6, HBD 1, PSA 46.2, QED 0.27
Compound (SMILES): COc1cc2c(cc1OC)C(Cc1ccc(OCCCCCCN3CCN(Cc4ccccc4)CC3)cc1)NCC2
InChIKey: IRDZLYUVTZHASS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BuChE in equine serum using S-butyrylthiocholine iodide as substrate preincubated with enzyme for 6 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 10530 nM (pChEMBL 4.980000019073486)
Descriptors: MW 557.78, ALogP 5.89, HBA 6, HBD 1, PSA 46.2, QED 0.25
Compound (SMILES): COc1cc2c(cc1OC)C(Cc1ccc(OCCCCCCN3CCC(c4ccccc4)CC3)cc1)NCC2
InChIKey: ZZODKRWBFJJHGV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BuChE in equine serum using S-butyrylthiocholine iodide as substrate preincubated with enzyme for 6 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 7990 nM (pChEMBL 5.099999904632568)
Descriptors: MW 542.76, ALogP 6.95, HBA 5, HBD 1, PSA 42.96, QED 0.24
Compound (SMILES): COCOc1cccc2cc(C)c(C(C)=O)c(O)c12
InChIKey: QGVYDKLTHVYTBB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 using arachidonic acid as substrate preincubated for 10 mins before substrate addition measured after 5 mins by EIA
Measurement: IC50 = 19010 nM (pChEMBL 4.71999979019165)
Descriptors: MW 260.29, ALogP 3.04, HBA 4, HBD 1, PSA 55.76, QED 0.68
Compound (SMILES): CC(=O)c1c(C)cc2cccc(OCc3ccccc3)c2c1O
InChIKey: IXEYQUSXXQRNNI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 using arachidonic acid as substrate preincubated for 10 mins before substrate addition measured after 5 mins by EIA
Measurement: IC50 = 11210 nM (pChEMBL 4.949999809265137)
Descriptors: MW 306.36, ALogP 4.64, HBA 3, HBD 1, PSA 46.53, QED 0.71
Compound (SMILES): CC(=O)c1c(C)cc2cccc(OCc3ccccc3Br)c2c1O
InChIKey: KYYFKELCZZHVQQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 using arachidonic acid as substrate preincubated for 10 mins before substrate addition measured after 5 mins by EIA
Measurement: IC50 = 12170 nM (pChEMBL 4.920000076293945)
Descriptors: MW 385.26, ALogP 5.4, HBA 3, HBD 1, PSA 46.53, QED 0.61
Compound (SMILES): CC(=O)c1c(C)cc2cccc(OCc3cccc(Cl)c3)c2c1O
InChIKey: VTDSAQPXSGERTE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 using arachidonic acid as substrate preincubated for 10 mins before substrate addition measured after 5 mins by EIA
Measurement: IC50 = 14230 nM (pChEMBL 4.849999904632568)
Descriptors: MW 340.81, ALogP 5.29, HBA 3, HBD 1, PSA 46.53, QED 0.66
Compound (SMILES): C=CCOc1cccc2c1C(=O)c1c(OCC=C)cc(C)cc1C2=O
InChIKey: KVSAAEUTDHLDDO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 using arachidonic acid as substrate preincubated for 10 mins before substrate addition measured after 5 mins by EIA
Measurement: IC50 = 11640 nM (pChEMBL 4.929999828338623)
Descriptors: MW 334.37, ALogP 3.9, HBA 4, HBD 0, PSA 52.6, QED 0.64
Compound (SMILES): Cc1cc(OCc2ccccc2)c2c(c1)C(=O)c1cccc(OCc3ccccc3)c1C2=O
InChIKey: DFRILRPWLNNNDA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 using arachidonic acid as substrate preincubated for 10 mins before substrate addition measured after 5 mins by EIA
Measurement: IC50 = 20010 nM (pChEMBL 4.699999809265137)
Descriptors: MW 434.49, ALogP 5.93, HBA 4, HBD 0, PSA 52.6, QED 0.33
Compound (SMILES): Cc1cc(OCc2ccc(I)cc2)c2c(c1)C(=O)c1cccc(OCc3ccc(I)cc3)c1C2=O
InChIKey: MJUWTLQYFCGJGC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 using arachidonic acid as substrate preincubated for 10 mins before substrate addition measured after 5 mins by EIA
Measurement: IC50 = 16810 nM (pChEMBL 4.769999980926514)
Descriptors: MW 686.28, ALogP 7.14, HBA 4, HBD 0, PSA 52.6, QED 0.18
Compound (SMILES): O=C(/C=C/c1cccc(S(=O)(=O)n2ccc3ccncc32)c1)NO
InChIKey: NJVZZEMNCXUOEJ-SNAWJCMRSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using RHKK(Ac) (379 to 382) p53 peptide as substrate by fluorescence assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 343.36, ALogP 1.79, HBA 6, HBD 2, PSA 101.29, QED 0.43
Compound (SMILES): O=C(/C=C/c1cccc(S(=O)(=O)n2ccc3cccnc32)c1)NO
InChIKey: OXPJGPURVBXIAP-VOTSOKGWSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of HDAC7 (unknown origin) by fluorescence assay
Measurement: IC50 = 4110 nM (pChEMBL 5.389999866485596)
Descriptors: MW 343.36, ALogP 1.79, HBA 6, HBD 2, PSA 101.29, QED 0.43
Compound (SMILES): CC1(C)CCCN(c2nnc(N)nc2-c2ccccc2)C1
InChIKey: QRDFCTALHLWPRP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding Assay: All test compounds were prepared as a stock solution of 10 mM in 100% DMSO.Inhibition binding assays were performed using 2.5 μg of membranes prepared from HEK293 cells transiently transfected with human adenosine A2a receptor or 10 μg of membranes prepared from CHO cells stably transfected with human adenosine A1 receptor. Membranes were incubated in 50 mM Tris-HCl (HEK293-hA2a; pH 7.4) or 20 mM HEPES, 100 mM NaCl, 10 mM MgCl2 (CHO-hA1; pH 7.4) in the presence of varying concentrations of test compound and 1 nM [3H]ZM241385 (HEK293-hA2a) or [3H]DPCPX (CHO-hA1) at 25° C. for 1 h. The assay was then terminated by rapid filtration onto GF/B grade Unifilter plates using a TomTec cell harvester, followed by 5×0.5 ml washes with double distilled H2O. Nonspecific binding was defined in the presence of 1 μM CGS15943 (HEK293-hA2a) or 1 μM DPCPX (CHO-hA1). Bound radioactivity was determined by liquid scintillation counting (Trilux Microbeta® Counter) and inhibition curves were analysed using a four-parameter logistic equation.
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 283.38, ALogP 2.75, HBA 5, HBD 1, PSA 67.93, QED 0.92
Compound (SMILES): CC1CN(c2nnc(N)nc2-c2ccccc2)CC(C)O1
InChIKey: FHMBLRWJWFTBHM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding Assay: All test compounds were prepared as a stock solution of 10 mM in 100% DMSO.Inhibition binding assays were performed using 2.5 μg of membranes prepared from HEK293 cells transiently transfected with human adenosine A2a receptor or 10 μg of membranes prepared from CHO cells stably transfected with human adenosine A1 receptor. Membranes were incubated in 50 mM Tris-HCl (HEK293-hA2a; pH 7.4) or 20 mM HEPES, 100 mM NaCl, 10 mM MgCl2 (CHO-hA1; pH 7.4) in the presence of varying concentrations of test compound and 1 nM [3H]ZM241385 (HEK293-hA2a) or [3H]DPCPX (CHO-hA1) at 25° C. for 1 h. The assay was then terminated by rapid filtration onto GF/B grade Unifilter plates using a TomTec cell harvester, followed by 5×0.5 ml washes with double distilled H2O. Nonspecific binding was defined in the presence of 1 μM CGS15943 (HEK293-hA2a) or 1 μM DPCPX (CHO-hA1). Bound radioactivity was determined by liquid scintillation counting (Trilux Microbeta® Counter) and inhibition curves were analysed using a four-parameter logistic equation.
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 285.35, ALogP 1.73, HBA 6, HBD 1, PSA 77.16, QED 0.91
Compound (SMILES): Cn1nc2c(-c3ccc(Cl)cc3)c(-c3ccncc3)c(=O)n(Cc3ccc(C(F)(F)F)nc3)n2c1=O
InChIKey: CHWARCWCRWGSGY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 512.88, ALogP 4.04, HBA 8, HBD 0, PSA 87.08, QED 0.36
Compound (SMILES): Cc1nc(C(F)(F)F)ccc1Cn1c(=O)c(-c2ccncc2)c(-c2ccc(Cl)cc2)c2nn(C)c(=O)n21
InChIKey: WQCVKQKJPUHDNW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 526.91, ALogP 4.35, HBA 8, HBD 0, PSA 87.08, QED 0.35
Compound (SMILES): CCn1nc2c(-c3ccc(Cl)cc3)c(-c3ccncc3)c(=O)n(Cc3ccc(C(F)(F)F)nc3)n2c1=O
InChIKey: PEMIFSRCWZWBKB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 526.91, ALogP 4.52, HBA 8, HBD 0, PSA 87.08, QED 0.34
Compound (SMILES): CCn1nc2c(-c3ccc(Cl)cc3)c(-c3ccncc3)c(=O)n(Cc3ccc(C(F)(F)F)nc3C)n2c1=O
InChIKey: JCIBBNGOHWXOKG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 540.93, ALogP 4.83, HBA 8, HBD 0, PSA 87.08, QED 0.32
Compound (SMILES): CCn1nc2c(-c3ccc(Cl)cc3)c(-c3ccncc3C)c(=O)n(Cc3ccc(C(F)(F)F)nc3C)n2c1=O
InChIKey: SKEJACPDEDIHNP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 554.96, ALogP 5.14, HBA 8, HBD 0, PSA 87.08, QED 0.3
Compound (SMILES): CCn1nc2c(-c3ccc(Cl)cc3)c(-c3ccc(C#N)cc3)c(=O)n(Cc3ccc(C(F)(F)F)nc3C)n2c1=O
InChIKey: SBLRGVQPPNSJQZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 564.96, ALogP 5.31, HBA 8, HBD 0, PSA 97.98, QED 0.29
Compound (SMILES): CCn1nc2c(-c3ccc(Cl)cc3)c(-c3cnc(C)nc3)c(=O)n(Cc3ccc(C(F)(F)F)nc3C)n2c1=O
InChIKey: KYOICGKIVJTIGW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 555.95, ALogP 4.53, HBA 9, HBD 0, PSA 99.97, QED 0.32
Compound (SMILES): CCn1nc2c(-c3ccc(Cl)cc3)c(-c3ccncc3F)c(=O)n(Cc3ccc(C(F)(F)F)nc3C)n2c1=O
InChIKey: RSYWEFIQLHVGST-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 558.92, ALogP 4.97, HBA 8, HBD 0, PSA 87.08, QED 0.28
Compound (SMILES): CCn1nc2c(-c3ccc(Cl)cc3)c(-c3cnn(C)c3)c(=O)n(Cc3ccc(C#N)cc3)n2c1=O
InChIKey: UBRBDDDFBPVEQF-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 485.94, ALogP 3.32, HBA 9, HBD 0, PSA 102.91, QED 0.38
Compound (SMILES): CCn1nc2c(-c3ccc(Cl)cc3)c(-c3cnc(N(C)C)nc3)c(=O)n(Cc3ccc(C#N)cc3)n2c1=O
InChIKey: YIYAOMUUXPETBC-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 526.99, ALogP 3.44, HBA 10, HBD 0, PSA 114.11, QED 0.33
Compound (SMILES): O=C1CC(c2ccccc2)CN1c1cnc2c(N3CCNCC3)cccc2c1
InChIKey: GIQNFCNDIZCJAU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to 5-HT2B receptor (unknown origin)
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 372.47, ALogP 3.16, HBA 4, HBD 1, PSA 48.47, QED 0.77
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3ncc4cnn(C)c4n3)CC[C@H]2C)c1
InChIKey: QPYDPYTYFZJOHM-MRXNPFEDSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin-1 receptor expressed in CHO cells assessed as inhibition of Ala-6, 12-induced responses by FLIPR assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 431.5, ALogP 1.99, HBA 9, HBD 0, PSA 97.86, QED 0.49
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3ncc4c(C)nn(C)c4n3)CC[C@H]2C)c1
InChIKey: DTNYTXMENRFBHO-MRXNPFEDSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin-1 receptor expressed in CHO cells assessed as inhibition of Ala-6, 12-induced responses by FLIPR assay
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 445.53, ALogP 2.3, HBA 9, HBD 0, PSA 97.86, QED 0.48
Compound (SMILES): Cc1nn(C)c2nc(N3CC[C@@H](C)N(C(=O)c4ccccc4-n4nccn4)CC3)ncc12
InChIKey: YYZZNBPVRFCWEF-OAHLLOKOSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin-1 receptor expressed in CHO cells assessed as inhibition of Ala-6, 12-induced responses by FLIPR assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 431.5, ALogP 1.99, HBA 9, HBD 0, PSA 97.86, QED 0.49
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3ncc4c(C)coc4n3)CC[C@H]2C)c1
InChIKey: LCOLPIYEEOVJIY-QGZVFWFLSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin-1 receptor expressed in CHO cells assessed as inhibition of Ala-6, 12-induced responses by FLIPR assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 431.5, ALogP 3.16, HBA 8, HBD 0, PSA 93.18, QED 0.49
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3ncc4c(C)c(C)oc4n3)CC[C@H]2C)c1
InChIKey: KAUVENWIKOUYCS-MRXNPFEDSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin-1 receptor expressed in CHO cells assessed as inhibition of Ala-6, 12-induced responses by FLIPR assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 445.53, ALogP 3.47, HBA 8, HBD 0, PSA 93.18, QED 0.48
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3ncc4c(C)csc4n3)CC[C@H]2C)c1
InChIKey: JCHZZFRXFBKQHC-QGZVFWFLSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin-1 receptor expressed in CHO cells assessed as inhibition of Ala-6, 12-induced responses by FLIPR assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 447.57, ALogP 3.63, HBA 8, HBD 0, PSA 80.04, QED 0.48
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3nc(N)c4c(C)coc4n3)CC[C@H]2C)c1
InChIKey: NKHPEHZRIFYPGM-MRXNPFEDSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin-1 receptor expressed in CHO cells assessed as inhibition of Ala-6, 12-induced responses by FLIPR assay
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 446.52, ALogP 2.74, HBA 9, HBD 1, PSA 119.2, QED 0.51
Compound (SMILES): Cc1coc2nc(N3CC[C@@H](C)N(C(=O)c4ccccc4-n4nccn4)CC3)nc(N)c12
InChIKey: ROCGDCJOZCLRBC-OAHLLOKOSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin-1 receptor expressed in CHO cells assessed as inhibition of Ala-6, 12-induced responses by FLIPR assay
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 432.49, ALogP 2.44, HBA 9, HBD 1, PSA 119.2, QED 0.52
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3nc(N)c4ccsc4n3)CC[C@H]2C)c1
InChIKey: XOEICXYQCMGMQQ-OAHLLOKOSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin-1 receptor expressed in CHO cells assessed as inhibition of Ala-6, 12-induced responses by FLIPR assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 448.56, ALogP 2.9, HBA 9, HBD 1, PSA 106.06, QED 0.51
Compound (SMILES): C[C@@H]1CCN(c2nc(N)c3ccsc3n2)CCN1C(=O)c1ccccc1-n1nccn1
InChIKey: HZJTWMIUOYBHLN-CQSZACIVSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin-1 receptor expressed in CHO cells assessed as inhibition of Ala-6, 12-induced responses by FLIPR assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 434.53, ALogP 2.6, HBA 9, HBD 1, PSA 106.06, QED 0.53
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3nc(N)c4cc(C)sc4n3)CC[C@H]2C)c1
InChIKey: JNJOBZPIHMXOSP-OAHLLOKOSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin-1 receptor expressed in CHO cells assessed as inhibition of Ala-6, 12-induced responses by FLIPR assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 462.58, ALogP 3.21, HBA 9, HBD 1, PSA 106.06, QED 0.5
Compound (SMILES): Cc1cc2c(N)nc(N3CC[C@@H](C)N(C(=O)c4ccccc4-n4nccn4)CC3)nc2s1
InChIKey: ZKAWQNXBSWWWNG-CQSZACIVSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin-1 receptor expressed in CHO cells assessed as inhibition of Ala-6, 12-induced responses by FLIPR assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 448.56, ALogP 2.9, HBA 9, HBD 1, PSA 106.06, QED 0.51
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3nc(N)c4c(C)csc4n3)CC[C@H]2C)c1
InChIKey: LLMHHQJUBHBUPE-MRXNPFEDSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin-1 receptor expressed in CHO cells assessed as inhibition of Ala-6, 12-induced responses by FLIPR assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 462.58, ALogP 3.21, HBA 9, HBD 1, PSA 106.06, QED 0.5
Compound (SMILES): Cc1csc2nc(N3CC[C@@H](C)N(C(=O)c4ccccc4-n4nccn4)CC3)nc(N)c12
InChIKey: LSRYXWRLTUFERQ-OAHLLOKOSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin-1 receptor expressed in CHO cells assessed as inhibition of Ala-6, 12-induced responses by FLIPR assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 448.56, ALogP 2.9, HBA 9, HBD 1, PSA 106.06, QED 0.51
Compound (SMILES): CC(C)(C)NC(=O)C(c1c(C(=O)O)[nH]c2cc(Cl)ccc12)N(C=O)Cc1ccc(Cl)cc1
InChIKey: ZAOJHZGIRKVCBH-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Fluorescence Polarization (FP) Assay: Fluorescent polarization experiments were performed as follows. Briefly, the fluorescence polarization experiments were read on an Ultra Evolution 384-well plate reader (Tecan) with the 485 nm excitation and 535 nm emission filters. The fluorescence intensities parallel (Intparallel) and perpendicular (Intperpedicular) to the plane of excitation were measured in parallel perpendicular black 384-well NBS assay plates (Corning) at room temperature (20° C). The background fluorescence intensities of blank samples containing the references buffer were subtracted and steady-state fluorescence polarization was calculated using the equation: P=(Intparallel Gintperpendicular)/(Intparallel+Gintperpendicular), and the correction factor G (G=0.998 determined empirically) was introduced to eliminate differences in the transmission of vertically and horizontally polarized light. All fluorescence polarization values were expressed in millipolarization units (mP).
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 476.36, ALogP 4.79, HBA 3, HBD 3, PSA 102.5, QED 0.43
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)c2cccc(N)c2C)cc1
InChIKey: AFUSGLDYQSDIEU-NQIIRXRSSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Inhibition of VHL (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 450.56, ALogP 2.9, HBA 6, HBD 3, PSA 108.55, QED 0.52
Compound (SMILES): COC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)Cc1cc2cc(Cl)ccc2[nH]1
InChIKey: SGTICZUBRHDIMI-QKDODKLFSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of human wild-type beta-catenin (residues 138-686)/C-terminally fluorescein labeled human wild-type Tcf4 (residues 7-51) interaction after 1.5 hrs by FP competitive inhibition assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 665.1, ALogP 2.73, HBA 7, HBD 6, PSA 203.99, QED 0.1
Compound (SMILES): C[C@@H](NC(=O)c1cccc(=S)n1O)C(=O)O
InChIKey: CGTALJWGXQTLPE-RXMQYKEDSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 (unknown origin) using Boc-Lys(trifluoroacetyl)-AMC fluorogenic acetylated peptide substrate by fluorometric assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 242.26, ALogP 0.66, HBA 5, HBD 3, PSA 91.56, QED 0.53
Compound (SMILES): O=C(N[C@@H](C(=O)O)c1ccccc1)c1cccc(=S)n1O
InChIKey: MUTGTTZIVAJIJK-GFCCVEGCSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using RHKK(Ac) fluorogenic acetylated peptide substrate by fluorometric assay
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 304.33, ALogP 2.01, HBA 5, HBD 3, PSA 91.56, QED 0.59
Compound (SMILES): CCCCCCOc1ccc2c(c1)C(CCNC(C)=O)CCO2
InChIKey: BXWHWWURZHTYJL-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity to MT1 receptor (unknown origin) expressed in HEK cells
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 319.45, ALogP 4.04, HBA 3, HBD 1, PSA 47.56, QED 0.7
Compound (SMILES): CC(C)(C)c1cc(C(=O)/C(C#N)=N/Nc2cccc(Cl)c2)no1
InChIKey: DXEATJQGQHDURZ-DEDYPNTBSA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EQZ6
Assay: Displacement of 8-NBD-cAMP from mouse recombinant EPAC2 by fluorescence assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 330.78, ALogP 3.8, HBA 6, HBD 1, PSA 91.28, QED 0.52
Compound (SMILES): NC1=NC(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)(C(F)(F)F)COC1
InChIKey: KBYCQYPXPIXAHW-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) expressed in CHO cells co-expressing human APP751 assessed as decrease in amyloid beta 40 levels after 24 hrs by MSD electrochemiluminescence assay
Measurement: IC50 = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 398.77, ALogP 3.13, HBA 5, HBD 2, PSA 89.6, QED 0.83
Compound (SMILES): Cc1cc(C#N)cnc1C(=O)Nc1ccc(F)c([C@]2(C)CO[C@@](C)(C(F)(F)F)C(N)=N2)c1
InChIKey: BQFHTVUWPJXLOW-VQTJNVASSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incubated 10 mins in presence of NADPH by solid phase extraction mass spectrometry analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 449.41, ALogP 3.58, HBA 6, HBD 2, PSA 113.39, QED 0.7
Compound (SMILES): Cc1cc(C#N)cnc1C(=O)Nc1cc([C@]2(C)CO[C@@](C)(C(F)(F)F)C(N)=N2)c(F)cn1
InChIKey: VAFUDQUXHDFJQT-RBUKOAKNSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition Assay: Recombinant BACE-2 (extracellular domain, expressed in baculovirus and purified using standard methods) at 0.1 to 10 nM concentrations is incubated with the test compound at various concentrations for 1 hour at room temperature in 10 to 100 mM acetate buffer, pH 4.5, containing 0.1% CHAPS. Synthetic fluorescence-quenched peptide substrate, derived from the sequence of APP and containing a suitable fluorophore-quencher pair, is added to a final concentration of 1 to 5 μM, and the increase in fluorescence is recorded at a suitable excitation/emission wavelength in a microplate spectro-fluorimeter for 5 to 30 minutes in 1-minute intervals. IC50 values are calculated from percentage of inhibition of BACE-2 activity as a function of the test compound concentration.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 450.4, ALogP 2.97, HBA 7, HBD 2, PSA 126.28, QED 0.69
Compound (SMILES): Cc1cc(C#N)cnc1C(=O)Nc1ccc(F)c([C@]2(C)CO[C@@](C)(C(F)(F)F)C(N)=N2)n1
InChIKey: MTNQDQUYJFDVLS-RBUKOAKNSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition Assay: Recombinant BACE-2 (extracellular domain, expressed in baculovirus and purified using standard methods) at 0.1 to 10 nM concentrations is incubated with the test compound at various concentrations for 1 hour at room temperature in 10 to 100 mM acetate buffer, pH 4.5, containing 0.1% CHAPS. Synthetic fluorescence-quenched peptide substrate, derived from the sequence of APP and containing a suitable fluorophore-quencher pair, is added to a final concentration of 1 to 5 μM, and the increase in fluorescence is recorded at a suitable excitation/emission wavelength in a microplate spectro-fluorimeter for 5 to 30 minutes in 1-minute intervals. IC50 values are calculated from percentage of inhibition of BACE-2 activity as a function of the test compound concentration.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 450.4, ALogP 2.97, HBA 7, HBD 2, PSA 126.28, QED 0.69
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)N=C(N)CO[C@H]1C(F)(F)F
InChIKey: KUEUDMYMTXDGEE-IAGOWNOFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SKNBE2 cells transfected with APP695 protein assessed as reduction in amyloid beta (1 to 42) levels after 18 hrs by sandwich alphalisa assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 430.79, ALogP 3.66, HBA 5, HBD 2, PSA 89.6, QED 0.73
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)Cn2cccc2C(N)=N1
InChIKey: FZFJUKOAGOAQFB-NRFANRHFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SKNBE2 cells expressing wild type amyloid precursor protein (APP695) assessed as amyloid beta42 level incubated for 18 hrs by sandwich ELISA
Measurement: IC50 = 1.318 nM (pChEMBL 8.880000114440918)
Descriptors: MW 388.41, ALogP 2.78, HBA 6, HBD 2, PSA 109.09, QED 0.72
Compound (SMILES): CC1(C)C(N)=N[C@](C)(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)CS1(=O)=O
InChIKey: LMHDJRUKZXENER-IBGZPJMESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: In Vivo Inhibition of Beta-Secretase: Several animal models, including mouse, rat, dog, and monkey, may be used to screen for inhibition of beta-secretase activity in vivo following administration of a test compound sample. Animals used in this invention can be wild type, transgenic, or gene knockout animals. For example, the Tg2576 mouse model, prepared and conducted as described in Hsiao et al., 1996, Science 274, 99-102, and other non-transgenic or gene knockout animals are useful to analyze in vivo inhibition of Amyloid beta peptide (Abeta) production in the presence of inhibitory test compounds. Generally, 2 to 18 month old Tg2576 mice, gene knockout mice or non-transgenic animals are administered test compounds formulated in vehicles, such as cyclodextran, phosphate buffers, hydroxypropyl methylcellulose or other suitable vehicles. One to twenty-four hours following the administration of compound, animals are sacrificed, and brains as well as cerebrospinal fluid (CSF) and plasma are removed for analysis of A-beta levels and drug or test compound concentrations (Dovey et al., 2001, Journal of Neurochemistry, 76, 173-181) Beginning at time 0, animals are administered by oral gavage, or other means of delivery such as intravenous injection, an inhibitory test compound of up to 100 mg/kg in a standard, conventional formulation, such as 2% hydroxypropyl methylcellulose, 1% Tween80. A separate group of animals receive 2% hydroxypropyl methylcellulose, 1% Tween80 alone, containing no test compound, and serve as a vehicle-control group. At the end of the test period, animals are sacrificed and brain tissues, plasma or cerebrospinal fluid are collected. Brains are either homogenized in 10 volumes (w/v) of 0.2% diethylamine (DEA) in 50 mM NaCl (Best et al., 2005, Journal of Pharmacology and Experimental Therapeutics, 313, 902-908), or in 10 volumes of 0.5% TritonX-100 in Tris-buffered saline (pH at about 7.6). Homogenates are centrifuged at 355,000 g, 4° C. for 30 minutes. CSF or brain supernatants are then analyzed for the presence of A-beta peptide by specific sandwich ELISA assays based on ECL (Electrochemiluminescence) technology.
Measurement: IC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 438.91, ALogP 2.91, HBA 6, HBD 2, PSA 114.51, QED 0.76
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)CS(=O)(=O)C2(CCCCC2)C(=N)N1
InChIKey: QTKARDGAUMDUCL-NRFANRHFSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: HTRF FRET Assay: Inhibitor IC50s at purified human autoBACE-2 are determined in a time-resolved endpoint proteolysis assay that measures hydrolysis of the QSY7-EISEVNLDAEFC-Eu-amide FRET peptide substrate (BACE-HTRF assay). BACE-mediated hydrolysis of this peptide results in an increase in relative fluorescence (RFU) at 620 nm after excitation with 320 nm light Inhibitor compounds, prepared at 3x the desired final concentration in 1x BACE assay buffer (20 mM sodium acetate pH 5.0, 10% glycerol, 0.1% Brij-35) supplemented with 7.5% DMSO are pre-incubated with an equal volume of autoBACE-2 enzyme diluted in 1x BACE assay buffer (final enzyme concentration 1 nM) in black 384-well NUNC plates for 30 minutes at 30° C. The assay is initiated by addition of an equal volume of the QSY7-EISEVNLDAEFC-Eu-amide substrate (200 nM final concentration, Km=8 uM for 4 uM for autoBACE-2) prepared in 1x BACE assay buffer supplemented with 7.5% DMSO and incubated for 90 minutes at 30° C.
Measurement: Ki < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 478.98, ALogP 4.04, HBA 5, HBD 3, PSA 112.01, QED 0.62
Compound (SMILES): COc1nc(N2C[C@H]3C(=O)N(C)C(N)=N[C@@]3(c3cc(F)ccc3F)C2)nc(C)c1F
InChIKey: LKDWXLBCDHUZRF-HXPMCKFVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Time-Resolved FRET Assay: A homogeneous time-resolved FRET assay was used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. The assay monitored the increase of 620nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY7-EISEVNLDAEFC-Europium-amide).
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 420.4, ALogP 1.33, HBA 7, HBD 1, PSA 96.94, QED 0.8
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2nc(CCOCc3ccc(F)cc3)cs2)n(-c2ccc(CC(=O)O)cc2)n1
InChIKey: LVQACGVZQVZERP-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2 T654M mutant (unknown origin) preincubated for 30 mins before substrate addition by FRET assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 551.64, ALogP 5.8, HBA 7, HBD 3, PSA 118.37, QED 0.21
Compound (SMILES): CCC(=O)Nc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)c1
InChIKey: MTZXACFSSRTFNH-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2 T654M mutant (unknown origin) preincubated for 30 mins before substrate addition by FRET assay
Measurement: IC50 = 687 nM (pChEMBL 6.159999847412109)
Descriptors: MW 584.72, ALogP 6.03, HBA 7, HBD 3, PSA 109.75, QED 0.22
Compound (SMILES): O=c1c2c(Nc3ccc(I)cc3F)cncc2cnn1C[C@H](O)CO
InChIKey: MXABEVYDQHVOES-NSHDSACASA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 in human HCT116 cells
Measurement: IC50 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 456.21, ALogP 1.63, HBA 7, HBD 3, PSA 100.27, QED 0.51
Compound (SMILES): CCC(C)NC(=O)c1cc2cc([N+](=O)[O-])ccc2oc1=O
InChIKey: RZJKXCKANIANFB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as H2O2 production using p-tyramine substrate by fluorimetric method
Measurement: IC50 = 17440 nM (pChEMBL 4.760000228881836)
Descriptors: MW 290.28, ALogP 2.23, HBA 5, HBD 1, PSA 102.45, QED 0.53
Compound (SMILES): CCOC(=O)c1sc(-c2ccncc2)nc1O
InChIKey: SHVRAFGUKKOKIO-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of Cdc7/Dbf4 (unknown origin) using 1.5 uM of ATP as substrate by AlphaScreen assay
Measurement: IC50 = 318 nM (pChEMBL 6.5)
Descriptors: MW 250.28, ALogP 2.09, HBA 6, HBD 1, PSA 72.31, QED 0.84
Compound (SMILES): CC(C)c1cc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O
InChIKey: FDBYIYFVSAHJLY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 435.23, ALogP 2.1, HBA 8, HBD 2, PSA 146.52, QED 0.64
Compound (SMILES): O=C(O)CCCO/N=c1/ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: RFTFMAKDHFXRTP-FAQVLOEFSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6 receptor expressed in human 1321N1 cells assessed as stimulation of [3H]inositol phosphate accumulation by liquid scintillation counting
Measurement: EC50 = 697 nM (pChEMBL 6.159999847412109)
Descriptors: MW 585.25, ALogP -2.16, HBA 14, HBD 8, PSA 306.19, QED 0.07
Compound (SMILES): O=c1[nH]/c(=N\OCCCCc2ccccc2)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: YIIHWWZMFGDXDI-VDHUWJSZSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6 receptor expressed in human 1321N1 cells assessed as stimulation of [3H]inositol phosphate accumulation by liquid scintillation counting
Measurement: EC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 631.36, ALogP -0.01, HBA 13, HBD 7, PSA 268.89, QED 0.08
Compound (SMILES): O=c1[nH]/c(=N\OCCOc2ccccc2)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: AXEDFADFROXMCZ-DTZQCDIJSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6 receptor expressed in human 1321N1 cells assessed as stimulation of [3H]inositol phosphate accumulation by liquid scintillation counting
Measurement: EC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 619.31, ALogP -0.95, HBA 14, HBD 7, PSA 278.12, QED 0.08