lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NO)c1ccc2c(c1)CC(Nc1nccc(-c3ccc(Cl)cc3)n1)CC2
InChIKey: DGOWMYIMGIQTSW-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Fluorometric Assay: Compounds were tested for their ability to inhibit histone deacetylase 8 using an in vitro deacetylation assay. In a detailed procedure, 8 μl of HDAC8 enzyme solution (0.125 μg/μl) was transferred to assay plates (CORNING 3676). 1 μl of half-log diluted compounds were added into wells and incubated for 15 min at rt. After that, 8 μl of substrate solution was transferred to the wells and incubated for 30 min at rt. After deacetylation of the substrate by incubation with HDAC8 enzyme, subsequent exposure to a developing reagent produced a fluorophore that was directly proportional to the level of deacetylation. So 4 μl of developer regent (Cayman 10006394) was added into the wells in the assay plates and incubated for 15 min. The fluorescence signal was measured by a FlexStation3 plate reader (excitation wave length 340-360 nm; emission wave length 440-465 nm).
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 394.86, ALogP 3.89, HBA 5, HBD 3, PSA 87.14, QED 0.46
Compound (SMILES): O=C(NO)c1ccc2c(c1)CC(Nc1nccc(-c3cccc(Cl)c3)n1)CC2
InChIKey: BLQDCUAHMUDLRG-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Fluorometric Assay: Compounds were tested for their ability to inhibit histone deacetylase 8 using an in vitro deacetylation assay. In a detailed procedure, 8 μl of HDAC8 enzyme solution (0.125 μg/μl) was transferred to assay plates (CORNING 3676). 1 μl of half-log diluted compounds were added into wells and incubated for 15 min at rt. After that, 8 μl of substrate solution was transferred to the wells and incubated for 30 min at rt. After deacetylation of the substrate by incubation with HDAC8 enzyme, subsequent exposure to a developing reagent produced a fluorophore that was directly proportional to the level of deacetylation. So 4 μl of developer regent (Cayman 10006394) was added into the wells in the assay plates and incubated for 15 min. The fluorescence signal was measured by a FlexStation3 plate reader (excitation wave length 340-360 nm; emission wave length 440-465 nm).
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 394.86, ALogP 3.89, HBA 5, HBD 3, PSA 87.14, QED 0.46
Compound (SMILES): O=C(NO)c1ccc2c(c1)CC(Nc1nccc(-c3ccccc3Cl)n1)CC2
InChIKey: QIBJLOFPNIEZGF-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Fluorometric Assay: Compounds were tested for their ability to inhibit histone deacetylase 8 using an in vitro deacetylation assay. In a detailed procedure, 8 μl of HDAC8 enzyme solution (0.125 μg/μl) was transferred to assay plates (CORNING 3676). 1 μl of half-log diluted compounds were added into wells and incubated for 15 min at rt. After that, 8 μl of substrate solution was transferred to the wells and incubated for 30 min at rt. After deacetylation of the substrate by incubation with HDAC8 enzyme, subsequent exposure to a developing reagent produced a fluorophore that was directly proportional to the level of deacetylation. So 4 μl of developer regent (Cayman 10006394) was added into the wells in the assay plates and incubated for 15 min. The fluorescence signal was measured by a FlexStation3 plate reader (excitation wave length 340-360 nm; emission wave length 440-465 nm).
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 394.86, ALogP 3.89, HBA 5, HBD 3, PSA 87.14, QED 0.46
Compound (SMILES): O=C(NO)c1ccc2c(c1)CC(Nc1nccc(-c3cccnc3)n1)CC2
InChIKey: MWLFQRZKKHIDTM-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Fluorometric Assay: Compounds were tested for their ability to inhibit histone deacetylase 8 using an in vitro deacetylation assay. In a detailed procedure, 8 μl of HDAC8 enzyme solution (0.125 μg/μl) was transferred to assay plates (CORNING 3676). 1 μl of half-log diluted compounds were added into wells and incubated for 15 min at rt. After that, 8 μl of substrate solution was transferred to the wells and incubated for 30 min at rt. After deacetylation of the substrate by incubation with HDAC8 enzyme, subsequent exposure to a developing reagent produced a fluorophore that was directly proportional to the level of deacetylation. So 4 μl of developer regent (Cayman 10006394) was added into the wells in the assay plates and incubated for 15 min. The fluorescence signal was measured by a FlexStation3 plate reader (excitation wave length 340-360 nm; emission wave length 440-465 nm).
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 361.41, ALogP 2.63, HBA 6, HBD 3, PSA 100.03, QED 0.49
Compound (SMILES): CN(c1nccc(-c2cccnc2)n1)C1CCc2ccc(C(=O)NO)cc2C1
InChIKey: DZFHQEGFDAYUAR-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human A549 cells assessed as tubulin acetylation after 17 to 18 hrs by cytoblot assay
Measurement: EC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 375.43, ALogP 2.65, HBA 6, HBD 2, PSA 91.24, QED 0.54
Compound (SMILES): O=C(NO)c1ccc2c(c1)CC(NS(=O)(=O)c1cccc(F)c1)CC2
InChIKey: ZACXBNMJKYCGEK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human A549 cells assessed as tubulin acetylation after 17 to 18 hrs by cytoblot assay
Measurement: EC50 = 990 nM (pChEMBL 6)
Descriptors: MW 364.4, ALogP 1.78, HBA 4, HBD 3, PSA 95.5, QED 0.57
Compound (SMILES): O=C(NO)c1ccc2c(c1)CC(NS(=O)(=O)c1cccc(Cl)c1)CC2
InChIKey: WUJVMSTUBCBAMP-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Fluorometric Assay: Compounds were tested for their ability to inhibit histone deacetylase 8 using an in vitro deacetylation assay. In a detailed procedure, 8 μl of HDAC8 enzyme solution (0.125 μg/μl) was transferred to assay plates (CORNING 3676). 1 μl of half-log diluted compounds were added into wells and incubated for 15 min at rt. After that, 8 μl of substrate solution was transferred to the wells and incubated for 30 min at rt. After deacetylation of the substrate by incubation with HDAC8 enzyme, subsequent exposure to a developing reagent produced a fluorophore that was directly proportional to the level of deacetylation. So 4 μl of developer regent (Cayman 10006394) was added into the wells in the assay plates and incubated for 15 min. The fluorescence signal was measured by a FlexStation3 plate reader (excitation wave length 340-360 nm; emission wave length 440-465 nm).
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 380.85, ALogP 2.29, HBA 4, HBD 3, PSA 95.5, QED 0.56
Compound (SMILES): O=C(Nc1ccc(N2C(=O)c3cccc(F)c3C2=O)c(Cl)c1)c1ccccn1
InChIKey: HDLABPAQQVOWQC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Displacement of [3H]-N-(4-{[(2- Chlorophenyl)amino]sulfonyl} phenyl )pyridine-2-carboxamide from human mGlu4 receptor after 30 mins by scintillation counting analysis
Measurement: EC50 = 50.4 nM (pChEMBL 7.300000190734863)
Descriptors: MW 395.78, ALogP 3.93, HBA 4, HBD 1, PSA 79.37, QED 0.68
Compound (SMILES): Cc1cccc2c1C(=O)N(c1ccc(NC(=O)c3ccccn3)cc1Cl)C2=O
InChIKey: ANBBLLOZDHXSOE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Displacement of [3H]-N-(4-{[(2- Chlorophenyl)amino]sulfonyl} phenyl )pyridine-2-carboxamide from human mGlu4 receptor after 30 mins by scintillation counting analysis
Measurement: EC50 = 43.6 nM (pChEMBL 7.360000133514404)
Descriptors: MW 391.81, ALogP 4.1, HBA 4, HBD 1, PSA 79.37, QED 0.68
Compound (SMILES): O=C(Nc1ccc(N2C(=O)c3cccc(Br)c3C2=O)c(Cl)c1)c1ccccn1
InChIKey: KMESJSGTUSEKQW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Displacement of [3H]ML128 from rat mGlu4 receptor expressed in CHO cells after 30 mins by liquid scintillation counting analysis
Measurement: IC50 = 11.75 nM (pChEMBL 7.929999828338623)
Descriptors: MW 456.68, ALogP 4.55, HBA 4, HBD 1, PSA 79.37, QED 0.59
Compound (SMILES): O=C(Nc1ccc(N2C(=O)c3cccc(I)c3C2=O)c(Cl)c1)c1ccccn1
InChIKey: NKQYJODKLDGAIW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Displacement of [3H]ML128 from rat mGlu4 receptor expressed in CHO cells after 30 mins by liquid scintillation counting analysis
Measurement: IC50 = 29.51 nM (pChEMBL 7.53000020980835)
Descriptors: MW 503.68, ALogP 4.39, HBA 4, HBD 1, PSA 79.37, QED 0.42
Compound (SMILES): Cc1cccc2c1C(=O)N(c1ccc(NC(=O)c3ccccn3)cc1Br)C2=O
InChIKey: SWSTUEFSLLHHRJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Displacement of [3H]-N-(4-{[(2- Chlorophenyl)amino]sulfonyl} phenyl )pyridine-2-carboxamide from human mGlu4 receptor after 30 mins by scintillation counting analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 436.27, ALogP 4.21, HBA 4, HBD 1, PSA 79.37, QED 0.62
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C(F)=C/CN(C)C
InChIKey: MJLGATKKRYTQPD-SOFYXZRVSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human hepatic microsomes after 20 mins by LC/MS/MS method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.87, ALogP 4.53, HBA 6, HBD 2, PSA 79.38, QED 0.52
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C(F)=C/CN1CCCCC1
InChIKey: ZDRUKZASWZMRRR-GXHLCREISA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human hepatic microsomes after 20 mins by LC/MS/MS method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 487.94, ALogP 5.45, HBA 6, HBD 2, PSA 79.38, QED 0.43
Compound (SMILES): CCOc1cc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C(F)=C/CN(C)C
InChIKey: LHHLPNVJMCVRGH-YVNNLAQVSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human hepatic microsomes after 20 mins by LC/MS/MS method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 551.02, ALogP 5.75, HBA 8, HBD 2, PSA 101.5, QED 0.23
Compound (SMILES): O=C(Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1)/C(F)=C/CN1CCOCC1
InChIKey: UNTXLEZCEUSPFP-QNCXMEKNSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR T790M mutant (unknown origin) incubated for 5 mins by HTRF assay
Measurement: IC50 = 21.3 nM (pChEMBL 7.670000076293945)
Descriptors: MW 545.97, ALogP 4.46, HBA 8, HBD 2, PSA 97.84, QED 0.4
Compound (SMILES): O=C(Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1)/C(F)=C\CN1CCOCC1
InChIKey: UNTXLEZCEUSPFP-RAFOXNIDSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) incubated for 5 mins by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 545.97, ALogP 4.46, HBA 8, HBD 2, PSA 97.84, QED 0.4
Compound (SMILES): CN(C)C/C=C(\F)C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: HZBHTRUJNPPRNW-KAZCASEASA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human hepatic microsomes after 20 mins by LC/MS/MS method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 503.94, ALogP 4.69, HBA 7, HBD 2, PSA 88.61, QED 0.43
Compound (SMILES): CN(C)C/C=C(/F)C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: HZBHTRUJNPPRNW-PVYRDDNUSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR T790M mutant (unknown origin) incubated for 5 mins by HTRF assay
Measurement: IC50 = 25.8 nM (pChEMBL 7.590000152587891)
Descriptors: MW 503.94, ALogP 4.69, HBA 7, HBD 2, PSA 88.61, QED 0.43
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C(F)=C/CN1CCOCC1
InChIKey: NAHITMMJENLIPQ-LMXLVEHLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR T790M mutant (unknown origin) incubated for 5 mins by HTRF assay
Measurement: IC50 = 59.8 nM (pChEMBL 7.21999979019165)
Descriptors: MW 489.91, ALogP 4.3, HBA 7, HBD 2, PSA 88.61, QED 0.48
Compound (SMILES): O=C(Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1)/C(F)=C/CN1CCCCC1
InChIKey: RFXHNJBBKBSDIB-GRKMDYAMSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) incubated for 5 mins by HTRF assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 544, ALogP 5.61, HBA 7, HBD 2, PSA 88.61, QED 0.36
Compound (SMILES): CCOc1cc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(Cl)c3)c2cc1NC(=O)/C(F)=C/CN1CCCCC1
InChIKey: GYFJBUOSPWKVQK-GATIEOLUSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) incubated for 5 mins by HTRF assay
Measurement: IC50 = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 591.09, ALogP 7.2, HBA 8, HBD 2, PSA 101.5, QED 0.19
Compound (SMILES): COc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)/C(F)=C/CN(C)C
InChIKey: YGVOTPAIXFJINL-AFPJDJCSSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) incubated for 5 mins by HTRF assay
Measurement: IC50 = 1.56 nM (pChEMBL 8.8100004196167)
Descriptors: MW 554, ALogP 6.11, HBA 7, HBD 2, PSA 88.61, QED 0.23
Compound (SMILES): CCOc1cc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(Cl)c3)c2cc1NC(=O)/C(F)=C/CN(C)C
InChIKey: DJAMFWBXWBHEQD-YVNNLAQVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) incubated for 5 mins by HTRF assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 551.02, ALogP 6.27, HBA 8, HBD 2, PSA 101.5, QED 0.22
Compound (SMILES): CCOc1cc2ncnc(Nc3ccc(OCC4CC4)c(Cl)c3)c2cc1NC(=O)/C(F)=C/CN(C)C
InChIKey: CPKOOPNFOWNEFT-UKWGHVSLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) incubated for 5 mins by HTRF assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 514, ALogP 5.57, HBA 7, HBD 2, PSA 88.61, QED 0.32
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Br)c3)c2cc1NC(=O)/C(F)=C/CN(C)C
InChIKey: DKOJJTJTHLDNCA-APSNUPSMSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) incubated for 5 mins by HTRF assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 474.33, ALogP 4.5, HBA 6, HBD 2, PSA 79.38, QED 0.49
Compound (SMILES): CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccnc3F)ccc1O[C@H]1CCCO[C@@H]12
InChIKey: GZRDWAATBYKNGI-FTRWYGJKSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin D purified from human spleen after 1 hr by FRET assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 382.39, ALogP 1.81, HBA 6, HBD 1, PSA 90.04, QED 0.76
Compound (SMILES): CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccnc3F)ccc1O[C@@H]1CCCO[C@H]12
InChIKey: GZRDWAATBYKNGI-QINHECLXSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin D purified from human spleen after 1 hr by FRET assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 382.39, ALogP 1.81, HBA 6, HBD 1, PSA 90.04, QED 0.76
Compound (SMILES): CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccnc3F)ccc1O[C@@]1(C)CCCO[C@@H]12
InChIKey: RYCBSDWTFORSET-YYWHXJBOSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin D purified from human spleen after 1 hr by FRET assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 396.42, ALogP 2.2, HBA 6, HBD 1, PSA 90.04, QED 0.75
Compound (SMILES): CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccnc3F)ccc1O[C@]1(C)CCCO[C@H]12
InChIKey: RYCBSDWTFORSET-UIFIKXQLSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin D purified from human spleen after 1 hr by FRET assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 396.42, ALogP 2.2, HBA 6, HBD 1, PSA 90.04, QED 0.75
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1O[C@@H]1CCCO[C@H]12
InChIKey: QSFQLALULVEZLV-MDZRGWNJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing swedish double mutant APP assessed as amyloid beta (1 to 40) peptide level after 7 hrs by HTRF assay
Measurement: IC50 = 759 nM (pChEMBL 6.119999885559082)
Descriptors: MW 355.37, ALogP 2.37, HBA 6, HBD 1, PSA 78.96, QED 0.79
Compound (SMILES): C[C@]12CCCO[C@@H]1[C@]1(COC(N)=N1)c1cc(-c3cccnc3F)ccc1O2
InChIKey: DMNHLGOPJBTFQJ-IHPCNDPISA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin D purified from human spleen after 1 hr by FRET assay
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 369.4, ALogP 2.76, HBA 6, HBD 1, PSA 78.96, QED 0.78
Compound (SMILES): C[C@@]12CCCO[C@H]1[C@]1(COC(N)=N1)c1cc(-c3cccnc3F)ccc1O2
InChIKey: DMNHLGOPJBTFQJ-RLLQIKCJSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin D purified from human spleen after 1 hr by FRET assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 369.4, ALogP 2.76, HBA 6, HBD 1, PSA 78.96, QED 0.78
Compound (SMILES): NC1=N[C@@]2(CS1)c1cc(-c3cccnc3F)ccc1O[C@@H]1CCCO[C@H]12
InChIKey: AKPKNEUYQSSFLE-MDZRGWNJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing swedish double mutant APP assessed as amyloid beta (1 to 40) peptide level after 7 hrs by HTRF assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 371.44, ALogP 3.08, HBA 6, HBD 1, PSA 69.73, QED 0.78
Compound (SMILES): C[C@]12CCCO[C@@H]1[C@]1(CSC(N)=N1)c1cc(-c3cccnc3F)ccc1O2
InChIKey: RXAQLIJYNSBTGG-IHPCNDPISA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin D purified from human spleen after 1 hr by FRET assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 385.46, ALogP 3.47, HBA 6, HBD 1, PSA 69.73, QED 0.76
Compound (SMILES): C[C@]12CCCO[C@@H]1[C@]1(COC(N)=N1)c1cc(-c3cncc(Cl)c3)ccc1O2
InChIKey: XKHSLMZGDKHDCD-IHPCNDPISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing swedish double mutant APP assessed as amyloid beta (1 to 40) peptide level after 7 hrs by HTRF assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 385.85, ALogP 3.27, HBA 6, HBD 1, PSA 78.96, QED 0.81
Compound (SMILES): C[C@]12CCCO[C@@H]1[C@]1(CSC(N)=N1)c1cc(-c3cncc(Cl)c3)ccc1O2
InChIKey: CZWAIHBNPBVKHE-IHPCNDPISA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin D purified from human spleen after 1 hr by FRET assay
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 401.92, ALogP 3.99, HBA 6, HBD 1, PSA 69.73, QED 0.78
Compound (SMILES): C[C@]12CCCO[C@@H]1[C@]1(COC(N)=N1)c1cc(-c3cc(F)cc(Cl)c3)ccc1O2
InChIKey: GSCCUTTXDDVRHC-JBACZVJFSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin D purified from human spleen after 1 hr by FRET assay
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 402.85, ALogP 4.02, HBA 5, HBD 1, PSA 66.07, QED 0.78
Compound (SMILES): C[C@]12CCCO[C@@H]1[C@]1(CSC(N)=N1)c1cc(-c3cc(F)cc(Cl)c3)ccc1O2
InChIKey: YYSIZDVURBDWGB-JBACZVJFSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin D purified from human spleen after 1 hr by FRET assay
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 418.92, ALogP 4.73, HBA 5, HBD 1, PSA 56.84, QED 0.73
Compound (SMILES): C[C@]12CCCO[C@@H]1[C@]1(COC(N)=N1)c1cc(-c3cccc(C#N)c3)ccc1O2
InChIKey: BDQZBWJOZWIRHU-BVSLBCMMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of purified recombinant human BACE1 expressed in CHO cells assessed as uncleaved biotinylated sAPP after 2 hrs by HTRF assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 375.43, ALogP 3.1, HBA 6, HBD 1, PSA 89.86, QED 0.83
Compound (SMILES): C[C@]12CCCO[C@@H]1[C@]1(CSC(N)=N1)c1cc(-c3cccc(C#N)c3)ccc1O2
InChIKey: BVIMFRJFUFNRFW-BVSLBCMMSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin D purified from human spleen after 1 hr by FRET assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 391.5, ALogP 3.81, HBA 6, HBD 1, PSA 80.63, QED 0.8
Compound (SMILES): C[C@]12CCCO[C@@H]1[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2
InChIKey: FAYFYCHHIWTMHI-WDSOQIARSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing swedish double mutant APP assessed as amyloid beta (1 to 40) peptide level after 7 hrs by HTRF assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 352.39, ALogP 2.01, HBA 7, HBD 1, PSA 91.85, QED 0.84
Compound (SMILES): C[C@]12CCCO[C@@H]1[C@]1(CSC(N)=N1)c1cc(-c3cncnc3)ccc1O2
InChIKey: OGUAJEJFUMYZND-WDSOQIARSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin D purified from human spleen after 1 hr by FRET assay
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 368.46, ALogP 2.73, HBA 7, HBD 1, PSA 82.62, QED 0.83
Compound (SMILES): Cc1c(NS(=O)(=O)c2c(Cl)cc(-c3ccnc(N4CCNCC4)c3)cc2Cl)cnn1C
InChIKey: AFNFIUZWTROPRZ-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Trypanosoma brucei brucei (strain 927/4 GUTat10.1)
UniProt: Q388H8
Assay: Enzyme Inhibition Assay: Measurements were performed using a modification of the scintillation proximity assay platform described previously by Georgopapadakou, N. H. et al. (22nd International Congress on Chemotherapy, 2001, Abstract P16.001). Compounds were solubilised in DMSO at a top concentration of 10 mM and serially diluted in half log steps to achieve a range of final assay concentrations of 100 uM to 1 nM. Compound at each concentration (100-fold final) was added to white 384 well plates in a volume of 0.5 ml. Human, A. fumigatus, T. brucei or L. major N-myristoyl transferase enzyme, dissolved to a working concentration of 10 nM in assay buffer (30 mM Tris/HCl pH 7.4, 0.5 mM EGTA, 0.5 mM EDTA, 1.25 mM DTT, 0.1% Triton X-100), was then added to columns 1 to 11 and 13 to 23 of the plates in a volume of 20 ml. To columns 12 and 24, 20 ml assay buffer was added to provide a no enzyme control. Following a 5 minute incubation at room temperature the substrates (GCGGSKVKPQPPQAK(Biotin)-Amide and myristoyl coenzyme A), dissolved in assay buffer, were added to all wells in a volume of 20 ml to start the reaction. The final concentrations of peptide and 3H-myristoyl coenzyme A were 0.5 mM and 125 nM respectively and the specific activity of the radiolabel was 8 Ci/mmol. Plates were then incubated at room temperature for up to 50 minutes (dependant upon the period of linearity for the different enzyme species) before SPA beads, suspended to 1 mg/ml in a stop solution (200 mM Phosphoric Acid/NaOH pH 4, 750 mM MgCl2), were added in a volume of 40 ml.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 481.41, ALogP 3.31, HBA 7, HBD 2, PSA 92.15, QED 0.58
Compound (SMILES): Cc1nn(C)cc1NS(=O)(=O)c1c(Cl)cc(-c2ccnc(N3CCNCC3)c2)cc1Cl
InChIKey: HCTLYQUKCDMZSK-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Trypanosoma brucei brucei (strain 927/4 GUTat10.1)
UniProt: Q388H8
Assay: Enzyme Inhibition Assay: Measurements were performed using a modification of the scintillation proximity assay platform described previously by Georgopapadakou, N. H. et al. (22nd International Congress on Chemotherapy, 2001, Abstract P16.001). Compounds were solubilised in DMSO at a top concentration of 10 mM and serially diluted in half log steps to achieve a range of final assay concentrations of 100 uM to 1 nM. Compound at each concentration (100-fold final) was added to white 384 well plates in a volume of 0.5 ml. Human, A. fumigatus, T. brucei or L. major N-myristoyl transferase enzyme, dissolved to a working concentration of 10 nM in assay buffer (30 mM Tris/HCl pH 7.4, 0.5 mM EGTA, 0.5 mM EDTA, 1.25 mM DTT, 0.1% Triton X-100), was then added to columns 1 to 11 and 13 to 23 of the plates in a volume of 20 ml. To columns 12 and 24, 20 ml assay buffer was added to provide a no enzyme control. Following a 5 minute incubation at room temperature the substrates (GCGGSKVKPQPPQAK(Biotin)-Amide and myristoyl coenzyme A), dissolved in assay buffer, were added to all wells in a volume of 20 ml to start the reaction. The final concentrations of peptide and 3H-myristoyl coenzyme A were 0.5 mM and 125 nM respectively and the specific activity of the radiolabel was 8 Ci/mmol. Plates were then incubated at room temperature for up to 50 minutes (dependant upon the period of linearity for the different enzyme species) before SPA beads, suspended to 1 mg/ml in a stop solution (200 mM Phosphoric Acid/NaOH pH 4, 750 mM MgCl2), were added in a volume of 40 ml.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 481.41, ALogP 3.31, HBA 7, HBD 2, PSA 92.15, QED 0.58
Compound (SMILES): Cn1cc(NS(=O)(=O)c2c(Cl)cc(-c3ccnc(N4CCNCC4)c3)cc2Cl)cn1
InChIKey: ZTIINHYISLWHNP-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Trypanosoma brucei brucei (strain 927/4 GUTat10.1)
UniProt: Q388H8
Assay: Enzyme Inhibition Assay: Measurements were performed using a modification of the scintillation proximity assay platform described previously by Georgopapadakou, N. H. et al. (22nd International Congress on Chemotherapy, 2001, Abstract P16.001). Compounds were solubilised in DMSO at a top concentration of 10 mM and serially diluted in half log steps to achieve a range of final assay concentrations of 100 uM to 1 nM. Compound at each concentration (100-fold final) was added to white 384 well plates in a volume of 0.5 ml. Human, A. fumigatus, T. brucei or L. major N-myristoyl transferase enzyme, dissolved to a working concentration of 10 nM in assay buffer (30 mM Tris/HCl pH 7.4, 0.5 mM EGTA, 0.5 mM EDTA, 1.25 mM DTT, 0.1% Triton X-100), was then added to columns 1 to 11 and 13 to 23 of the plates in a volume of 20 ml. To columns 12 and 24, 20 ml assay buffer was added to provide a no enzyme control. Following a 5 minute incubation at room temperature the substrates (GCGGSKVKPQPPQAK(Biotin)-Amide and myristoyl coenzyme A), dissolved in assay buffer, were added to all wells in a volume of 20 ml to start the reaction. The final concentrations of peptide and 3H-myristoyl coenzyme A were 0.5 mM and 125 nM respectively and the specific activity of the radiolabel was 8 Ci/mmol. Plates were then incubated at room temperature for up to 50 minutes (dependant upon the period of linearity for the different enzyme species) before SPA beads, suspended to 1 mg/ml in a stop solution (200 mM Phosphoric Acid/NaOH pH 4, 750 mM MgCl2), were added in a volume of 40 ml.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 467.38, ALogP 3, HBA 7, HBD 2, PSA 92.15, QED 0.6
Compound (SMILES): Cc1nn(C)c(CC(C)C)c1NS(=O)(=O)c1c(Cl)cc(-c2ccnc(N3CCNCC3)c2)cc1Cl
InChIKey: FHFKEHHLTWJRPV-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human N-myristoyltransferase 1 assessed as transfer of [3H]-myristic acid to a biotinylated substrate peptide (GCGGSKVKPQPPQAK(biotin)-amide by scintillation proximity assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 537.52, ALogP 4.51, HBA 7, HBD 2, PSA 92.15, QED 0.46
Compound (SMILES): Cc1c(NS(=O)(=O)c2c(Cl)cc(-c3ccnc(N4CCNCC4)c3)cc2Cl)c(CC(C)C)nn1C
InChIKey: WKTSLVQYGBHNRV-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Trypanosoma brucei brucei (strain 927/4 GUTat10.1)
UniProt: Q388H8
Assay: Enzyme Inhibition Assay: Measurements were performed using a modification of the scintillation proximity assay platform described previously by Georgopapadakou, N. H. et al. (22nd International Congress on Chemotherapy, 2001, Abstract P16.001). Compounds were solubilised in DMSO at a top concentration of 10 mM and serially diluted in half log steps to achieve a range of final assay concentrations of 100 uM to 1 nM. Compound at each concentration (100-fold final) was added to white 384 well plates in a volume of 0.5 ml. Human, A. fumigatus, T. brucei or L. major N-myristoyl transferase enzyme, dissolved to a working concentration of 10 nM in assay buffer (30 mM Tris/HCl pH 7.4, 0.5 mM EGTA, 0.5 mM EDTA, 1.25 mM DTT, 0.1% Triton X-100), was then added to columns 1 to 11 and 13 to 23 of the plates in a volume of 20 ml. To columns 12 and 24, 20 ml assay buffer was added to provide a no enzyme control. Following a 5 minute incubation at room temperature the substrates (GCGGSKVKPQPPQAK(Biotin)-Amide and myristoyl coenzyme A), dissolved in assay buffer, were added to all wells in a volume of 20 ml to start the reaction. The final concentrations of peptide and 3H-myristoyl coenzyme A were 0.5 mM and 125 nM respectively and the specific activity of the radiolabel was 8 Ci/mmol. Plates were then incubated at room temperature for up to 50 minutes (dependant upon the period of linearity for the different enzyme species) before SPA beads, suspended to 1 mg/ml in a stop solution (200 mM Phosphoric Acid/NaOH pH 4, 750 mM MgCl2), were added in a volume of 40 ml.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 537.52, ALogP 4.51, HBA 7, HBD 2, PSA 92.15, QED 0.46
Compound (SMILES): Cc1nn(C)c(C)c1NS(=O)(=O)c1c(Cl)cc(-c2cccc(N3CCNCC3)c2)cc1Cl
InChIKey: TWZBEFAJLNTVPQ-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Trypanosoma brucei brucei (strain 927/4 GUTat10.1)
UniProt: Q388H8
Assay: Enzyme Inhibition Assay: Measurements were performed using a modification of the scintillation proximity assay platform described previously by Georgopapadakou, N. H. et al. (22nd International Congress on Chemotherapy, 2001, Abstract P16.001). Compounds were solubilised in DMSO at a top concentration of 10 mM and serially diluted in half log steps to achieve a range of final assay concentrations of 100 uM to 1 nM. Compound at each concentration (100-fold final) was added to white 384 well plates in a volume of 0.5 ml. Human, A. fumigatus, T. brucei or L. major N-myristoyl transferase enzyme, dissolved to a working concentration of 10 nM in assay buffer (30 mM Tris/HCl pH 7.4, 0.5 mM EGTA, 0.5 mM EDTA, 1.25 mM DTT, 0.1% Triton X-100), was then added to columns 1 to 11 and 13 to 23 of the plates in a volume of 20 ml. To columns 12 and 24, 20 ml assay buffer was added to provide a no enzyme control. Following a 5 minute incubation at room temperature the substrates (GCGGSKVKPQPPQAK(Biotin)-Amide and myristoyl coenzyme A), dissolved in assay buffer, were added to all wells in a volume of 20 ml to start the reaction. The final concentrations of peptide and 3H-myristoyl coenzyme A were 0.5 mM and 125 nM respectively and the specific activity of the radiolabel was 8 Ci/mmol. Plates were then incubated at room temperature for up to 50 minutes (dependant upon the period of linearity for the different enzyme species) before SPA beads, suspended to 1 mg/ml in a stop solution (200 mM Phosphoric Acid/NaOH pH 4, 750 mM MgCl2), were added in a volume of 40 ml.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 494.45, ALogP 4.22, HBA 6, HBD 2, PSA 79.26, QED 0.56
Compound (SMILES): Cc1nn(C)c(C)c1NS(=O)(=O)c1c(Cl)cc(-c2cccc(C3CCNCC3)c2)cc1Cl
InChIKey: DXXLBIFNGOCDOY-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Trypanosoma brucei brucei (strain 927/4 GUTat10.1)
UniProt: Q388H8
Assay: Enzyme Inhibition Assay: Measurements were performed using a modification of the scintillation proximity assay platform described previously by Georgopapadakou, N. H. et al. (22nd International Congress on Chemotherapy, 2001, Abstract P16.001). Compounds were solubilised in DMSO at a top concentration of 10 mM and serially diluted in half log steps to achieve a range of final assay concentrations of 100 uM to 1 nM. Compound at each concentration (100-fold final) was added to white 384 well plates in a volume of 0.5 ml. Human, A. fumigatus, T. brucei or L. major N-myristoyl transferase enzyme, dissolved to a working concentration of 10 nM in assay buffer (30 mM Tris/HCl pH 7.4, 0.5 mM EGTA, 0.5 mM EDTA, 1.25 mM DTT, 0.1% Triton X-100), was then added to columns 1 to 11 and 13 to 23 of the plates in a volume of 20 ml. To columns 12 and 24, 20 ml assay buffer was added to provide a no enzyme control. Following a 5 minute incubation at room temperature the substrates (GCGGSKVKPQPPQAK(Biotin)-Amide and myristoyl coenzyme A), dissolved in assay buffer, were added to all wells in a volume of 20 ml to start the reaction. The final concentrations of peptide and 3H-myristoyl coenzyme A were 0.5 mM and 125 nM respectively and the specific activity of the radiolabel was 8 Ci/mmol. Plates were then incubated at room temperature for up to 50 minutes (dependant upon the period of linearity for the different enzyme species) before SPA beads, suspended to 1 mg/ml in a stop solution (200 mM Phosphoric Acid/NaOH pH 4, 750 mM MgCl2), were added in a volume of 40 ml.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 493.46, ALogP 5.28, HBA 5, HBD 2, PSA 76.02, QED 0.51
Compound (SMILES): Cc1nn(C)c(C)c1NS(=O)(=O)c1c(Cl)cc(-c2ccnc(N3CCN(C)CC3)c2)cc1Cl
InChIKey: GQRWEJRYCBEXLY-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Trypanosoma brucei brucei (strain 927/4 GUTat10.1)
UniProt: Q388H8
Assay: Enzyme Inhibition Assay: Measurements were performed using a modification of the scintillation proximity assay platform described previously by Georgopapadakou, N. H. et al. (22nd International Congress on Chemotherapy, 2001, Abstract P16.001). Compounds were solubilised in DMSO at a top concentration of 10 mM and serially diluted in half log steps to achieve a range of final assay concentrations of 100 uM to 1 nM. Compound at each concentration (100-fold final) was added to white 384 well plates in a volume of 0.5 ml. Human, A. fumigatus, T. brucei or L. major N-myristoyl transferase enzyme, dissolved to a working concentration of 10 nM in assay buffer (30 mM Tris/HCl pH 7.4, 0.5 mM EGTA, 0.5 mM EDTA, 1.25 mM DTT, 0.1% Triton X-100), was then added to columns 1 to 11 and 13 to 23 of the plates in a volume of 20 ml. To columns 12 and 24, 20 ml assay buffer was added to provide a no enzyme control. Following a 5 minute incubation at room temperature the substrates (GCGGSKVKPQPPQAK(Biotin)-Amide and myristoyl coenzyme A), dissolved in assay buffer, were added to all wells in a volume of 20 ml to start the reaction. The final concentrations of peptide and 3H-myristoyl coenzyme A were 0.5 mM and 125 nM respectively and the specific activity of the radiolabel was 8 Ci/mmol. Plates were then incubated at room temperature for up to 50 minutes (dependant upon the period of linearity for the different enzyme species) before SPA beads, suspended to 1 mg/ml in a stop solution (200 mM Phosphoric Acid/NaOH pH 4, 750 mM MgCl2), were added in a volume of 40 ml.
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 509.46, ALogP 3.96, HBA 7, HBD 1, PSA 83.36, QED 0.56
Compound (SMILES): Cc1nn(C)c(C)c1NS(=O)(=O)c1c(Cl)cc(C#Cc2cncn2C)cc1Cl
InChIKey: HRDRGKYWBZQBNT-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human N-myristoyltransferase 1 assessed as transfer of [3H]-myristic acid to a biotinylated substrate peptide (GCGGSKVKPQPPQAK(biotin)-amide by scintillation proximity assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 438.34, ALogP 3.28, HBA 6, HBD 1, PSA 81.81, QED 0.64
Compound (SMILES): Cc1nn(C)c(C)c1NS(=O)(=O)c1c(Cl)cc(C#CCN2CCN(C)CC2)cc1Cl
InChIKey: CLOBAMHBWVBOPE-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Trypanosoma brucei brucei (strain 927/4 GUTat10.1)
UniProt: Q388H8
Assay: Enzyme Inhibition Assay: Measurements were performed using a modification of the scintillation proximity assay platform described previously by Georgopapadakou, N. H. et al. (22nd International Congress on Chemotherapy, 2001, Abstract P16.001). Compounds were solubilised in DMSO at a top concentration of 10 mM and serially diluted in half log steps to achieve a range of final assay concentrations of 100 uM to 1 nM. Compound at each concentration (100-fold final) was added to white 384 well plates in a volume of 0.5 ml. Human, A. fumigatus, T. brucei or L. major N-myristoyl transferase enzyme, dissolved to a working concentration of 10 nM in assay buffer (30 mM Tris/HCl pH 7.4, 0.5 mM EGTA, 0.5 mM EDTA, 1.25 mM DTT, 0.1% Triton X-100), was then added to columns 1 to 11 and 13 to 23 of the plates in a volume of 20 ml. To columns 12 and 24, 20 ml assay buffer was added to provide a no enzyme control. Following a 5 minute incubation at room temperature the substrates (GCGGSKVKPQPPQAK(Biotin)-Amide and myristoyl coenzyme A), dissolved in assay buffer, were added to all wells in a volume of 20 ml to start the reaction. The final concentrations of peptide and 3H-myristoyl coenzyme A were 0.5 mM and 125 nM respectively and the specific activity of the radiolabel was 8 Ci/mmol. Plates were then incubated at room temperature for up to 50 minutes (dependant upon the period of linearity for the different enzyme species) before SPA beads, suspended to 1 mg/ml in a stop solution (200 mM Phosphoric Acid/NaOH pH 4, 750 mM MgCl2), were added in a volume of 40 ml.
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 470.43, ALogP 2.74, HBA 6, HBD 1, PSA 70.47, QED 0.7
Compound (SMILES): Cc1nn(C)c(C)c1NS(=O)(=O)c1c(Cl)cc(CCCN2CCN(C)CC2)cc1Cl
InChIKey: REQUPDWBGITKAD-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Trypanosoma brucei brucei (strain 927/4 GUTat10.1)
UniProt: Q388H8
Assay: Enzyme Inhibition Assay: Measurements were performed using a modification of the scintillation proximity assay platform described previously by Georgopapadakou, N. H. et al. (22nd International Congress on Chemotherapy, 2001, Abstract P16.001). Compounds were solubilised in DMSO at a top concentration of 10 mM and serially diluted in half log steps to achieve a range of final assay concentrations of 100 uM to 1 nM. Compound at each concentration (100-fold final) was added to white 384 well plates in a volume of 0.5 ml. Human, A. fumigatus, T. brucei or L. major N-myristoyl transferase enzyme, dissolved to a working concentration of 10 nM in assay buffer (30 mM Tris/HCl pH 7.4, 0.5 mM EGTA, 0.5 mM EDTA, 1.25 mM DTT, 0.1% Triton X-100), was then added to columns 1 to 11 and 13 to 23 of the plates in a volume of 20 ml. To columns 12 and 24, 20 ml assay buffer was added to provide a no enzyme control. Following a 5 minute incubation at room temperature the substrates (GCGGSKVKPQPPQAK(Biotin)-Amide and myristoyl coenzyme A), dissolved in assay buffer, were added to all wells in a volume of 20 ml to start the reaction. The final concentrations of peptide and 3H-myristoyl coenzyme A were 0.5 mM and 125 nM respectively and the specific activity of the radiolabel was 8 Ci/mmol. Plates were then incubated at room temperature for up to 50 minutes (dependant upon the period of linearity for the different enzyme species) before SPA beads, suspended to 1 mg/ml in a stop solution (200 mM Phosphoric Acid/NaOH pH 4, 750 mM MgCl2), were added in a volume of 40 ml.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 474.46, ALogP 3.32, HBA 6, HBD 1, PSA 70.47, QED 0.67
Compound (SMILES): Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(CCCN2CCN(C)CC2)cc1
InChIKey: HXJGJUMJLVMARG-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Trypanosoma brucei brucei (strain 927/4 GUTat10.1)
UniProt: Q388H8
Assay: Enzyme Inhibition Assay: Measurements were performed using a modification of the scintillation proximity assay platform described previously by Georgopapadakou, N. H. et al. (22nd International Congress on Chemotherapy, 2001, Abstract P16.001). Compounds were solubilised in DMSO at a top concentration of 10 mM and serially diluted in half log steps to achieve a range of final assay concentrations of 100 uM to 1 nM. Compound at each concentration (100-fold final) was added to white 384 well plates in a volume of 0.5 ml. Human, A. fumigatus, T. brucei or L. major N-myristoyl transferase enzyme, dissolved to a working concentration of 10 nM in assay buffer (30 mM Tris/HCl pH 7.4, 0.5 mM EGTA, 0.5 mM EDTA, 1.25 mM DTT, 0.1% Triton X-100), was then added to columns 1 to 11 and 13 to 23 of the plates in a volume of 20 ml. To columns 12 and 24, 20 ml assay buffer was added to provide a no enzyme control. Following a 5 minute incubation at room temperature the substrates (GCGGSKVKPQPPQAK(Biotin)-Amide and myristoyl coenzyme A), dissolved in assay buffer, were added to all wells in a volume of 20 ml to start the reaction. The final concentrations of peptide and 3H-myristoyl coenzyme A were 0.5 mM and 125 nM respectively and the specific activity of the radiolabel was 8 Ci/mmol. Plates were then incubated at room temperature for up to 50 minutes (dependant upon the period of linearity for the different enzyme species) before SPA beads, suspended to 1 mg/ml in a stop solution (200 mM Phosphoric Acid/NaOH pH 4, 750 mM MgCl2), were added in a volume of 40 ml.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 405.57, ALogP 2.02, HBA 6, HBD 1, PSA 70.47, QED 0.76
Compound (SMILES): Cc1nn(C)c(C)c1NS(=O)(=O)c1c(Cl)cc(CCCC2CCN(C)CC2)cc1Cl
InChIKey: IACHGHVEEMFILS-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Trypanosoma brucei brucei (strain 927/4 GUTat10.1)
UniProt: Q388H8
Assay: Enzyme Inhibition Assay: Measurements were performed using a modification of the scintillation proximity assay platform described previously by Georgopapadakou, N. H. et al. (22nd International Congress on Chemotherapy, 2001, Abstract P16.001). Compounds were solubilised in DMSO at a top concentration of 10 mM and serially diluted in half log steps to achieve a range of final assay concentrations of 100 uM to 1 nM. Compound at each concentration (100-fold final) was added to white 384 well plates in a volume of 0.5 ml. Human, A. fumigatus, T. brucei or L. major N-myristoyl transferase enzyme, dissolved to a working concentration of 10 nM in assay buffer (30 mM Tris/HCl pH 7.4, 0.5 mM EGTA, 0.5 mM EDTA, 1.25 mM DTT, 0.1% Triton X-100), was then added to columns 1 to 11 and 13 to 23 of the plates in a volume of 20 ml. To columns 12 and 24, 20 ml assay buffer was added to provide a no enzyme control. Following a 5 minute incubation at room temperature the substrates (GCGGSKVKPQPPQAK(Biotin)-Amide and myristoyl coenzyme A), dissolved in assay buffer, were added to all wells in a volume of 20 ml to start the reaction. The final concentrations of peptide and 3H-myristoyl coenzyme A were 0.5 mM and 125 nM respectively and the specific activity of the radiolabel was 8 Ci/mmol. Plates were then incubated at room temperature for up to 50 minutes (dependant upon the period of linearity for the different enzyme species) before SPA beads, suspended to 1 mg/ml in a stop solution (200 mM Phosphoric Acid/NaOH pH 4, 750 mM MgCl2), were added in a volume of 40 ml.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 473.47, ALogP 4.81, HBA 5, HBD 1, PSA 67.23, QED 0.63
Compound (SMILES): Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(CCCC2CCN(C)CC2)cc1
InChIKey: OOJBGWHNVNUTAW-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Trypanosoma brucei brucei (strain 927/4 GUTat10.1)
UniProt: Q388H8
Assay: Enzyme Inhibition Assay: Measurements were performed using a modification of the scintillation proximity assay platform described previously by Georgopapadakou, N. H. et al. (22nd International Congress on Chemotherapy, 2001, Abstract P16.001). Compounds were solubilised in DMSO at a top concentration of 10 mM and serially diluted in half log steps to achieve a range of final assay concentrations of 100 uM to 1 nM. Compound at each concentration (100-fold final) was added to white 384 well plates in a volume of 0.5 ml. Human, A. fumigatus, T. brucei or L. major N-myristoyl transferase enzyme, dissolved to a working concentration of 10 nM in assay buffer (30 mM Tris/HCl pH 7.4, 0.5 mM EGTA, 0.5 mM EDTA, 1.25 mM DTT, 0.1% Triton X-100), was then added to columns 1 to 11 and 13 to 23 of the plates in a volume of 20 ml. To columns 12 and 24, 20 ml assay buffer was added to provide a no enzyme control. Following a 5 minute incubation at room temperature the substrates (GCGGSKVKPQPPQAK(Biotin)-Amide and myristoyl coenzyme A), dissolved in assay buffer, were added to all wells in a volume of 20 ml to start the reaction. The final concentrations of peptide and 3H-myristoyl coenzyme A were 0.5 mM and 125 nM respectively and the specific activity of the radiolabel was 8 Ci/mmol. Plates were then incubated at room temperature for up to 50 minutes (dependant upon the period of linearity for the different enzyme species) before SPA beads, suspended to 1 mg/ml in a stop solution (200 mM Phosphoric Acid/NaOH pH 4, 750 mM MgCl2), were added in a volume of 40 ml.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 404.58, ALogP 3.5, HBA 5, HBD 1, PSA 67.23, QED 0.77
Compound (SMILES): Cc1nn(C)c(C)c1NS(=O)(=O)c1c(Cl)cc(CCCC2CCNCC2)cc1Cl
InChIKey: RAHQJHPEIGTWAB-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Trypanosoma brucei brucei (strain 927/4 GUTat10.1)
UniProt: Q388H8
Assay: Enzyme Inhibition Assay: Measurements were performed using a modification of the scintillation proximity assay platform described previously by Georgopapadakou, N. H. et al. (22nd International Congress on Chemotherapy, 2001, Abstract P16.001). Compounds were solubilised in DMSO at a top concentration of 10 mM and serially diluted in half log steps to achieve a range of final assay concentrations of 100 uM to 1 nM. Compound at each concentration (100-fold final) was added to white 384 well plates in a volume of 0.5 ml. Human, A. fumigatus, T. brucei or L. major N-myristoyl transferase enzyme, dissolved to a working concentration of 10 nM in assay buffer (30 mM Tris/HCl pH 7.4, 0.5 mM EGTA, 0.5 mM EDTA, 1.25 mM DTT, 0.1% Triton X-100), was then added to columns 1 to 11 and 13 to 23 of the plates in a volume of 20 ml. To columns 12 and 24, 20 ml assay buffer was added to provide a no enzyme control. Following a 5 minute incubation at room temperature the substrates (GCGGSKVKPQPPQAK(Biotin)-Amide and myristoyl coenzyme A), dissolved in assay buffer, were added to all wells in a volume of 20 ml to start the reaction. The final concentrations of peptide and 3H-myristoyl coenzyme A were 0.5 mM and 125 nM respectively and the specific activity of the radiolabel was 8 Ci/mmol. Plates were then incubated at room temperature for up to 50 minutes (dependant upon the period of linearity for the different enzyme species) before SPA beads, suspended to 1 mg/ml in a stop solution (200 mM Phosphoric Acid/NaOH pH 4, 750 mM MgCl2), were added in a volume of 40 ml.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 459.44, ALogP 4.47, HBA 5, HBD 2, PSA 76.02, QED 0.64