lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1Nc2cccc(Cl)c2/C1=C\C(=O)c1cncc(Br)c1
InChIKey: RJGHTDGCPLRUGJ-BJMVGYQFSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human transglutaminase 2 using Cbz-Gln-Gly as a substrate by GDH-coupled assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 363.6, ALogP 3.72, HBA 3, HBD 1, PSA 59.06, QED 0.65
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2)C(c2ccco2)C(C(=O)Nc2ccccc2)=C(C)N1
InChIKey: ZMEUGFNXRYBLOH-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of human MRP1 expressed in Spodoptera frugiperda Sf9 cells assessed as inhibition of NEM-GS-induced vanadate-sensitive ATPase activity measured by generation of inorganic phosphate by spectrophotometry in presence of glutathione
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 413.48, ALogP 4.79, HBA 4, HBD 3, PSA 83.37, QED 0.56
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2)c2ccc(OCc3ccc(F)cc3)cc2c1=O
InChIKey: RIDWFFQGIFJNQQ-ROTLSHHCSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity after 1 hr by gel based assay in presence of magnesium
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 491.45, ALogP 4.62, HBA 6, HBD 2, PSA 105.83, QED 0.21
Compound (SMILES): O=C(O)/C=C/c1ccc2c(c1)c(=O)c(C(=O)/C=C(\O)C(=O)O)cn2Cc1ccc(F)cc1
InChIKey: HPKRJZKNJPQFCU-QLKDSNHRSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity after 1 hr by gel based assay in presence of magnesium
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 437.38, ALogP 3, HBA 6, HBD 3, PSA 133.9, QED 0.29
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2)c2ccc(Br)cc2c1=O
InChIKey: SYXMVDKLNDHJCN-LSCVHKIXSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity after 1 hr by gel based assay in presence of magnesium
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 446.23, ALogP 3.66, HBA 5, HBD 2, PSA 96.6, QED 0.35
Compound (SMILES): CCOc1ccc2oc(C(=O)NC(CCSC)c3nc4cnccc4[nH]3)c(C)c2c1
InChIKey: MDIXZEBSCHRVDY-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at FPR1 in human neutrophils assessed as increase in calcium mobilization by FLIPR assay
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 424.53, ALogP 4.64, HBA 6, HBD 2, PSA 93.04, QED 0.43
Compound (SMILES): CC1=NN(C(=O)c2ccccc2)C(c2ccccc2O)C1
InChIKey: IGRDRFMFJVAIOP-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase activity expressed in human SGC7901 cells by SYBER green dye based TRAP
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 280.33, ALogP 3.36, HBA 3, HBD 1, PSA 52.9, QED 0.92
Compound (SMILES): CC1=NN(C(=O)c2ccccc2C)C(c2ccccc2O)C1
InChIKey: WUFOBRRIKKZNFY-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase activity expressed in human SGC7901 cells by SYBER green dye based TRAP
Measurement: IC50 = 24500 nM (pChEMBL 4.610000133514404)
Descriptors: MW 294.35, ALogP 3.66, HBA 3, HBD 1, PSA 52.9, QED 0.92
Compound (SMILES): CC1=NN(C(=O)CCl)C(c2ccccc2O)C1
InChIKey: RFTKFQKTDYTZJS-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase activity expressed in human SGC7901 cells by SYBER green dye based TRAP
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 252.7, ALogP 2.28, HBA 3, HBD 1, PSA 52.9, QED 0.82
Compound (SMILES): CC1=NN(S(=O)(=O)c2ccccc2)C(c2ccccc2O)C1
InChIKey: DIWWKKFMDSWKMF-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase activity expressed in human SGC7901 cells by SYBER green dye based TRAP
Measurement: IC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 316.38, ALogP 2.9, HBA 4, HBD 1, PSA 69.97, QED 0.95
Compound (SMILES): CC1=NN(S(=O)(=O)c2ccc(C)cc2)C(c2ccccc2O)C1
InChIKey: HFSCUGRKIMEXGT-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase activity expressed in human SGC7901 cells by SYBER green dye based TRAP
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 330.41, ALogP 3.21, HBA 4, HBD 1, PSA 69.97, QED 0.94
Compound (SMILES): CC1=NN(S(=O)(=O)CCc2ccc([N+](=O)[O-])cc2)C(c2ccccc2O)C1
InChIKey: HMSFBHVDDUACRP-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase activity expressed in human SGC7901 cells by SYBER green dye based TRAP
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 389.43, ALogP 3, HBA 6, HBD 1, PSA 113.11, QED 0.6
Compound (SMILES): COc1ccncc1C(=O)/C=C1/C(=O)Nc2cccc(Cl)c21
InChIKey: XMFYCJVMUJIBPW-VQHVLOKHSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human transglutaminase 2 using Cbz-Gln-Gly as a substrate by GDH-coupled assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 314.73, ALogP 2.96, HBA 4, HBD 1, PSA 68.29, QED 0.7
Compound (SMILES): O=C1Nc2cccc(Cl)c2/C1=C\C(=O)c1ccccc1
InChIKey: OESOKCNFLBVONS-PKNBQFBNSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human transglutaminase 2 using ZGBC as a substrate after 30 to 60 mins by fluorometric assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 283.71, ALogP 3.56, HBA 2, HBD 1, PSA 46.17, QED 0.68
Compound (SMILES): O=C1Nc2cccc(Cl)c2/C1=C\C(=O)c1cccc(Cl)c1
InChIKey: KCLKBEHIPYSRFL-DHZHZOJOSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human transglutaminase 2 using ZGBC as a substrate after 30 to 60 mins by fluorometric assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 318.16, ALogP 4.21, HBA 2, HBD 1, PSA 46.17, QED 0.67
Compound (SMILES): O=C1Nc2cccc(Cl)c2/C1=C\C(=O)c1ccc(Cl)cc1
InChIKey: ZUSQNUFEMYXUOO-DHZHZOJOSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human transglutaminase 2 using ZGBC as a substrate after 30 to 60 mins by fluorometric assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 318.16, ALogP 4.21, HBA 2, HBD 1, PSA 46.17, QED 0.67
Compound (SMILES): COc1ccccc1C(=O)/C=C1/C(=O)Nc2cccc(Cl)c21
InChIKey: ULAXMAMZNHGQMV-PKNBQFBNSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human transglutaminase 2 using ZGBC as a substrate after 30 to 60 mins by fluorometric assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 313.74, ALogP 3.57, HBA 3, HBD 1, PSA 55.4, QED 0.7
Compound (SMILES): COc1cccc(C(=O)/C=C2/C(=O)Nc3cccc(Cl)c32)c1
InChIKey: VEVPBKPVLGMEIF-FMIVXFBMSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human transglutaminase 2 using ZGBC as a substrate after 30 to 60 mins by fluorometric assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 313.74, ALogP 3.57, HBA 3, HBD 1, PSA 55.4, QED 0.7
Compound (SMILES): COc1ccc(C(=O)/C=C2/C(=O)Nc3cccc(Cl)c32)cc1
InChIKey: DMCQZRCELIDXMU-FMIVXFBMSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human transglutaminase 2 using ZGBC as a substrate after 30 to 60 mins by fluorometric assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 313.74, ALogP 3.57, HBA 3, HBD 1, PSA 55.4, QED 0.7
Compound (SMILES): Nc1cccc(C(=O)/C=C2/C(=O)Nc3cccc(Cl)c32)c1
InChIKey: YDHKOLZPXCYPMK-DHZHZOJOSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human transglutaminase 2 using ZGBC as a substrate after 30 to 60 mins by fluorometric assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 298.73, ALogP 3.14, HBA 3, HBD 2, PSA 72.19, QED 0.51
Compound (SMILES): Nc1ccc(C(=O)/C=C2/C(=O)Nc3cccc(Cl)c32)cc1
InChIKey: YPCDUPVKTJDCGO-DHZHZOJOSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human transglutaminase 2 using ZGBC as a substrate after 30 to 60 mins by fluorometric assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 298.73, ALogP 3.14, HBA 3, HBD 2, PSA 72.19, QED 0.51
Compound (SMILES): CN1C(=O)/C(=C/C(=O)c2cccnc2)c2c(Cl)cccc21
InChIKey: UMAYJRZPQAAORG-DHZHZOJOSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human transglutaminase 2 using ZGBC as a substrate after 30 to 60 mins by fluorometric assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 298.73, ALogP 2.98, HBA 3, HBD 0, PSA 50.27, QED 0.63
Compound (SMILES): CC(C)N1C(=O)/C(=C/C(=O)c2cccnc2)c2c(Cl)cccc21
InChIKey: SFZQBIPUYFYIIP-UKTHLTGXSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human transglutaminase 2 using ZGBC as a substrate after 30 to 60 mins by fluorometric assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 326.78, ALogP 3.76, HBA 3, HBD 0, PSA 50.27, QED 0.64
Compound (SMILES): CC(C)CN1C(=O)/C(=C/C(=O)c2cccnc2)c2c(Cl)cccc21
InChIKey: CLXODGSVTJDZTN-NTEUORMPSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human transglutaminase 2 using ZGBC as a substrate after 30 to 60 mins by fluorometric assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 340.81, ALogP 4, HBA 3, HBD 0, PSA 50.27, QED 0.62
Compound (SMILES): O=C(/C=C1/C(=O)N(c2ccccc2)c2cccc(Cl)c21)c1cccnc1
InChIKey: MAXLUMXHDRQNGJ-FOWTUZBSSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human transglutaminase 2 using ZGBC as a substrate after 30 to 60 mins by fluorometric assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 360.8, ALogP 4.68, HBA 3, HBD 0, PSA 50.27, QED 0.5
Compound (SMILES): O=C(/C=C1/C(=O)N(CC2CCCCC2)c2cccc(Cl)c21)c1cccnc1
InChIKey: SBQHLTPQAMDNGK-SFQUDFHCSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human transglutaminase 2 using ZGBC as a substrate after 30 to 60 mins by fluorometric assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 380.88, ALogP 4.93, HBA 3, HBD 0, PSA 50.27, QED 0.56
Compound (SMILES): O=C(/C=C1/C(=O)N(Cc2ccccc2)c2cccc(Cl)c21)c1cccnc1
InChIKey: HTIHGGHVJANECN-SFQUDFHCSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human transglutaminase 2 using ZGBC as a substrate after 30 to 60 mins by fluorometric assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 374.83, ALogP 4.55, HBA 3, HBD 0, PSA 50.27, QED 0.5
Compound (SMILES): O=C(/C=C1/C(=O)N(CCc2ccccc2)c2cccc(Cl)c21)c1cccnc1
InChIKey: HQGOAAKHDFQVMD-NBVRZTHBSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human transglutaminase 2 using ZGBC as a substrate after 30 to 60 mins by fluorometric assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 388.85, ALogP 4.59, HBA 3, HBD 0, PSA 50.27, QED 0.47
Compound (SMILES): O=C(/C=C1/C(=O)N(CCCc2ccccc2)c2cccc(Cl)c21)c1cccnc1
InChIKey: SXBQIKGLHXZFIF-XDJHFCHBSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human transglutaminase 2 using ZGBC as a substrate after 30 to 60 mins by fluorometric assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.88, ALogP 4.98, HBA 3, HBD 0, PSA 50.27, QED 0.43
Compound (SMILES): CN(C)C(=O)N1C(=O)/C(=C/C(=O)c2cccnc2)c2c(Cl)cccc21
InChIKey: STGRCDGHWXUTJM-FMIVXFBMSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human transglutaminase 2 using ZGBC as a substrate after 30 to 60 mins by fluorometric assay
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 355.78, ALogP 3.03, HBA 4, HBD 0, PSA 70.58, QED 0.61
Compound (SMILES): CCOC(=O)N1C(=O)/C(=C/C(=O)c2cccnc2)c2c(Cl)cccc21
InChIKey: WGARNOBOUDJRME-FMIVXFBMSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human transglutaminase 2 using ZGBC as a substrate after 30 to 60 mins by fluorometric assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 356.77, ALogP 3.5, HBA 5, HBD 0, PSA 76.57, QED 0.62
Compound (SMILES): COC(=O)c1cccc(CN2C(=O)/C(=C/C(=O)c3cccnc3)c3c(Cl)cccc32)c1
InChIKey: XXYMMURTNXWEKQ-LDADJPATSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human transglutaminase 2 using ZGBC as a substrate after 30 to 60 mins by fluorometric assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 432.86, ALogP 4.33, HBA 5, HBD 0, PSA 76.57, QED 0.34
Compound (SMILES): COC(=O)c1ccc(CN2C(=O)/C(=C/C(=O)c3cccnc3)c3c(Cl)cccc32)cc1
InChIKey: KZURVWNQVDRESW-LDADJPATSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human transglutaminase 2 using ZGBC as a substrate after 30 to 60 mins by fluorometric assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 432.86, ALogP 4.33, HBA 5, HBD 0, PSA 76.57, QED 0.34
Compound (SMILES): O=C1Nc2ccccc2/C1=C\C(=O)c1cccnc1
InChIKey: DPVXFHPWUBDVMN-XYOKQWHBSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human transglutaminase 2 using ZGBC as a substrate after 30 to 60 mins by fluorometric assay
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 250.26, ALogP 2.3, HBA 3, HBD 1, PSA 59.06, QED 0.66
Compound (SMILES): O=C1Nc2cccc(Br)c2/C1=C\C(=O)c1cccnc1
InChIKey: GGFKPYBOYPQZEI-JXMROGBWSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human transglutaminase 2 using ZGBC as a substrate after 30 to 60 mins by fluorometric assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 329.15, ALogP 3.06, HBA 3, HBD 1, PSA 59.06, QED 0.68
Compound (SMILES): O=C1Nc2ccc(Cl)cc2/C1=C\C(=O)c1cccnc1
InChIKey: KHOAWABCAALLAC-KPKJPENVSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human transglutaminase 2 using ZGBC as a substrate after 30 to 60 mins by fluorometric assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 284.7, ALogP 2.95, HBA 3, HBD 1, PSA 59.06, QED 0.68
Compound (SMILES): O=C1Nc2ccc(Br)cc2/C1=C\C(=O)c1cccnc1
InChIKey: SMTHKUIIZITEFW-KPKJPENVSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human transglutaminase 2 using ZGBC as a substrate after 30 to 60 mins by fluorometric assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 329.15, ALogP 3.06, HBA 3, HBD 1, PSA 59.06, QED 0.68
Compound (SMILES): Cc1ccc2c(c1)/C(=C\C(=O)c1cccnc1)C(=O)N2
InChIKey: QQGMUASZKCJWCC-MDWZMJQESA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human transglutaminase 2 using ZGBC as a substrate after 30 to 60 mins by fluorometric assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 264.28, ALogP 2.61, HBA 3, HBD 1, PSA 59.06, QED 0.67
Compound (SMILES): O=C1Nc2ccc([N+](=O)[O-])cc2/C1=C\C(=O)c1cccnc1
InChIKey: CTPUBISRWXAXMN-KPKJPENVSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human transglutaminase 2 using ZGBC as a substrate after 30 to 60 mins by fluorometric assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 295.25, ALogP 2.21, HBA 5, HBD 1, PSA 102.2, QED 0.4
Compound (SMILES): O=C1Nc2cc(Cl)ccc2/C1=C\C(=O)c1cccnc1
InChIKey: VZMWBURMKWVEHU-KPKJPENVSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human transglutaminase 2 using ZGBC as a substrate after 30 to 60 mins by fluorometric assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 284.7, ALogP 2.95, HBA 3, HBD 1, PSA 59.06, QED 0.68
Compound (SMILES): O=C1Nc2cc(Br)ccc2/C1=C\C(=O)c1cccnc1
InChIKey: IRRJNRULSGCVQV-KPKJPENVSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human transglutaminase 2 using ZGBC as a substrate after 30 to 60 mins by fluorometric assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 329.15, ALogP 3.06, HBA 3, HBD 1, PSA 59.06, QED 0.68
Compound (SMILES): O=C1Nc2c(Cl)cccc2/C1=C\C(=O)c1cccnc1
InChIKey: CNMQGUYQDMPZJV-YRNVUSSQSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human transglutaminase 2 using ZGBC as a substrate after 30 to 60 mins by fluorometric assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 284.7, ALogP 2.95, HBA 3, HBD 1, PSA 59.06, QED 0.68
Compound (SMILES): O=C1Nc2c(Br)cccc2/C1=C\C(=O)c1cccnc1
InChIKey: OWPAVLUZKPJKLG-YRNVUSSQSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human transglutaminase 2 using ZGBC as a substrate after 30 to 60 mins by fluorometric assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 329.15, ALogP 3.06, HBA 3, HBD 1, PSA 59.06, QED 0.68
Compound (SMILES): COc1cc(CNCCCNC2=CC(=O)C(NCCCNCc3ccc(O)c(OC)c3)=CC2=O)ccc1O
InChIKey: LAYZENWRJFTEBJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE
Measurement: IC50 = 8240 nM (pChEMBL 5.079999923706055)
Descriptors: MW 524.62, ALogP 1.87, HBA 10, HBD 6, PSA 141.18, QED 0.14
Compound (SMILES): COc1cc(CNCCCCCCNC2=CC(=O)C(NCCCCCCNCc3ccc(O)c(OC)c3)=CC2=O)ccc1O
InChIKey: ASJXQHKDXMZZHI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 608.78, ALogP 4.21, HBA 10, HBD 6, PSA 141.18, QED 0.09
Compound (SMILES): O=C1C=C(NCCCNCc2cc3ccccc3o2)C(=O)C=C1NCCCNCc1cc2ccccc2o1
InChIKey: OWYKGTIBTVFDHN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 512.61, ALogP 3.94, HBA 8, HBD 4, PSA 108.54, QED 0.15
Compound (SMILES): O=C1C=C(NCCCCCCNCc2cc3ccccc3o2)C(=O)C=C1NCCCCCCNCc1cc2ccccc2o1
InChIKey: NJTBEMRBNQBIOG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE
Measurement: IC50 = 84200 nM (pChEMBL 4.079999923706055)
Descriptors: MW 596.77, ALogP 6.28, HBA 8, HBD 4, PSA 108.54, QED 0.07
Compound (SMILES): O=C1C=C(NCCCNCc2nc3ccccc3s2)C(=O)C=C1NCCCNCc1nc2ccccc2s1
InChIKey: BSPUDLZJTPHIOC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 546.72, ALogP 3.66, HBA 10, HBD 4, PSA 108.04, QED 0.14
Compound (SMILES): O=C1C=C(NCCCCCCNCc2nc3ccccc3s2)C(=O)C=C1NCCCCCCNCc1nc2ccccc2s1
InChIKey: PHMOEVJESDPKQG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 630.88, ALogP 6.01, HBA 10, HBD 4, PSA 108.04, QED 0.07
Compound (SMILES): O=C1C=C(NCCCNCc2ccc(-c3nc4ccccc4s3)cc2)C(=O)C=C1NCCCNCc1ccc(-c2nc3ccccc3s2)cc1
InChIKey: CGLJQSSUGVUSLB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE
Measurement: IC50 = 35300 nM (pChEMBL 4.449999809265137)
Descriptors: MW 698.92, ALogP 7, HBA 10, HBD 4, PSA 108.04, QED 0.06
Compound (SMILES): O=C1C=C(NCCCCCCNCc2ccc(-c3nc4ccccc4s3)cc2)C(=O)C=C1NCCCCCCNCc1ccc(-c2nc3ccccc3s2)cc1
InChIKey: DMJZMKWUENVGJJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE
Measurement: IC50 = 27300 nM (pChEMBL 4.559999942779541)
Descriptors: MW 783.08, ALogP 9.34, HBA 10, HBD 4, PSA 108.04, QED 0.04
Compound (SMILES): O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)Cn2c(C3CC3)nnc21)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: BDDIHNANOYWTHE-DYESRHJHSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor assessed as inhibition of CGRP-stimulated cAMP production by cell based assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 548.6, ALogP 4.14, HBA 7, HBD 2, PSA 113.73, QED 0.4
Compound (SMILES): O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)Cn2c(CC(F)(F)F)cnc21)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: BMFHNHUWMVEAMQ-IIBYNOLFSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor assessed as inhibition of CGRP-stimulated cAMP production by cell based assay
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 589.57, ALogP 4.97, HBA 6, HBD 2, PSA 100.84, QED 0.33
Compound (SMILES): O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)Cn2ccnc21)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: MOCVBJOZHOAQQH-OXQOHEQNSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor assessed as inhibition of CGRP-stimulated cAMP production by cell based assay
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 507.55, ALogP 3.86, HBA 6, HBD 2, PSA 100.84, QED 0.44
Compound (SMILES): O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)Cn2cc(CC(F)(F)F)nc21)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: LEZDWRNJGFRDJB-IIBYNOLFSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor assessed as inhibition of CGRP-stimulated cAMP production by cell based assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 589.57, ALogP 4.97, HBA 6, HBD 2, PSA 100.84, QED 0.33
Compound (SMILES): O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)Cn2cc(CO)nc21)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: PWKAMDVVLHKJMA-IIBYNOLFSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor assessed as inhibition of CGRP-stimulated cAMP production by cell based assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 537.57, ALogP 3.36, HBA 7, HBD 3, PSA 121.07, QED 0.37
Compound (SMILES): Cc1cn2c(n1)[C@H](NC(=O)N1CCC(n3c(=O)[nH]c4ncccc43)CC1)CC[C@@H](c1cccc(F)c1F)C2
InChIKey: GSTBSGVMJQJSEC-DYESRHJHSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor assessed as inhibition of CGRP-stimulated cAMP production by cell based assay
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 521.57, ALogP 4.17, HBA 6, HBD 2, PSA 100.84, QED 0.42
Compound (SMILES): Cc1cnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: VDDUJICDCVRXSR-DYESRHJHSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor assessed as inhibition of CGRP-stimulated cAMP production by cell based assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 521.57, ALogP 4.17, HBA 6, HBD 2, PSA 100.84, QED 0.42
Compound (SMILES): O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)Cn2c(CO)cnc21)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: SOKXKOCJIVAZNC-IIBYNOLFSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor assessed as inhibition of CGRP-stimulated cAMP production by cell based assay
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 537.57, ALogP 3.36, HBA 7, HBD 3, PSA 121.07, QED 0.37
Compound (SMILES): CNCCc1cnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: PQPXBDNOQMKDCE-WZONZLPQSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor assessed as inhibition of CGRP-stimulated cAMP production by cell based assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 564.64, ALogP 3.63, HBA 7, HBD 3, PSA 112.87, QED 0.33
Compound (SMILES): CN(C)C(=O)c1cnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: KCZVCEFNXVMBEO-DYESRHJHSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor assessed as inhibition of CGRP-stimulated cAMP production by cell based assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 578.62, ALogP 3.57, HBA 7, HBD 2, PSA 121.15, QED 0.38
Compound (SMILES): O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)Cn2c(-c3ccccc3)cnc21)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: NJQBSNQWAUTQIA-PXDATVDWSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor assessed as inhibition of CGRP-stimulated cAMP production by cell based assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 583.64, ALogP 5.53, HBA 6, HBD 2, PSA 100.84, QED 0.29
Compound (SMILES): O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)Cn2c(-c3nccs3)cnc21)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: UCMJAAYLOOVQGB-DYESRHJHSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor assessed as inhibition of CGRP-stimulated cAMP production by cell based assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 590.66, ALogP 4.99, HBA 8, HBD 2, PSA 113.73, QED 0.31
Compound (SMILES): CC(C)c1cnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: QFXXYEKLOZNNSU-XMSQKQJNSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor assessed as inhibition of CGRP-stimulated cAMP production by cell based assay
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 549.63, ALogP 4.99, HBA 6, HBD 2, PSA 100.84, QED 0.37
Compound (SMILES): COc1cc(N2C(=O)CCC2=O)cc(OC)c1OC
InChIKey: FKTQOAHSWJHQOP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 after 5 mins by enzyme immunoassay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 265.26, ALogP 1.37, HBA 5, HBD 0, PSA 65.07, QED 0.77
Compound (SMILES): O=C1CCC(=O)N1c1cc(Cl)c(Cl)c(Cl)c1
InChIKey: GAIXRKYEBJQENF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 after 5 mins by enzyme immunoassay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 278.52, ALogP 3.3, HBA 2, HBD 0, PSA 37.38, QED 0.58
Compound (SMILES): COc1cc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc(OC)c1OC
InChIKey: MPYWFBMTJXTAGS-TXEJJXNPSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 after 5 mins by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 317.34, ALogP 2.17, HBA 5, HBD 0, PSA 65.07, QED 0.63
Compound (SMILES): O=C1[C@H]2CC=CC[C@H]2C(=O)N1c1cc(Cl)c(Cl)c(Cl)c1
InChIKey: UQGZLTPPVYCJEA-DTORHVGOSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 after 5 mins by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.6, ALogP 4.1, HBA 2, HBD 0, PSA 37.38, QED 0.44
Compound (SMILES): COc1cc(N2C(=O)c3nccnc3C2=O)cc(OC)c1OC
InChIKey: JNESZYJVSXNOJC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 after 5 mins by enzyme immunoassay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 315.29, ALogP 1.3, HBA 7, HBD 0, PSA 90.85, QED 0.79
Compound (SMILES): O=C1c2nccnc2C(=O)N1c1cc(Cl)c(Cl)c(Cl)c1
InChIKey: YMNSMFPTKNHFBB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 after 5 mins by enzyme immunoassay
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 328.54, ALogP 3.24, HBA 4, HBD 0, PSA 63.16, QED 0.6
Compound (SMILES): COc1cc(N2C(=O)c3ccccc3C2=O)cc(OC)c1OC
InChIKey: XEQSSIABKLVMDD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 after 5 mins by enzyme immunoassay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 313.31, ALogP 2.51, HBA 5, HBD 0, PSA 65.07, QED 0.81
Compound (SMILES): O=C1c2ccccc2C(=O)N1c1cc(Cl)c(Cl)c(Cl)c1
InChIKey: STAUHFKKYJZTIX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 after 5 mins by enzyme immunoassay
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 326.57, ALogP 4.45, HBA 2, HBD 0, PSA 37.38, QED 0.57
Compound (SMILES): COc1cc(N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc(OC)c1OC
InChIKey: FCQFHRMDZZRIPV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 after 5 mins by enzyme immunoassay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 358.31, ALogP 2.42, HBA 7, HBD 0, PSA 108.21, QED 0.46
Compound (SMILES): O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1c1cc(Cl)c(Cl)c(Cl)c1
InChIKey: CKUHUIXBEJDSQR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 after 5 mins by enzyme immunoassay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 371.56, ALogP 4.36, HBA 4, HBD 0, PSA 80.52, QED 0.34
Compound (SMILES): COc1cc(N2C(=O)c3ccc(C)cc3C2=O)cc(OC)c1OC
InChIKey: LYZAOROCZZOGTL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 after 5 mins by enzyme immunoassay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 327.34, ALogP 2.82, HBA 5, HBD 0, PSA 65.07, QED 0.81
Compound (SMILES): Cc1ccc2c(c1)C(=O)N(c1cc(Cl)c(Cl)c(Cl)c1)C2=O
InChIKey: UAQIZUOPEZZQCR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 after 5 mins by enzyme immunoassay
Measurement: IC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 340.59, ALogP 4.76, HBA 2, HBD 0, PSA 37.38, QED 0.55
Compound (SMILES): COc1cc(N2C(=O)c3ccc(C(C)(C)C)cc3C2=O)cc(OC)c1OC
InChIKey: UCKCQKFFYZEKJR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 after 5 mins by enzyme immunoassay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 369.42, ALogP 3.81, HBA 5, HBD 0, PSA 65.07, QED 0.77
Compound (SMILES): CC(C)(C)c1ccc2c(c1)C(=O)N(c1cc(Cl)c(Cl)c(Cl)c1)C2=O
InChIKey: ZRXYOWQFZOBFSN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 after 5 mins by enzyme immunoassay
Measurement: IC50 = 20700 nM (pChEMBL 4.679999828338623)
Descriptors: MW 382.67, ALogP 5.74, HBA 2, HBD 0, PSA 37.38, QED 0.47
Compound (SMILES): COc1cc(N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)cc(OC)c1OC
InChIKey: DRRPERJPOWCAOA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 after 5 mins by enzyme immunoassay
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 382.2, ALogP 3.82, HBA 5, HBD 0, PSA 65.07, QED 0.75
Compound (SMILES): O=C1c2cc(Cl)c(Cl)cc2C(=O)N1c1cc(Cl)c(Cl)c(Cl)c1
InChIKey: WIBREDYTHGOZCE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 after 5 mins by enzyme immunoassay
Measurement: IC50 = 30100 nM (pChEMBL 4.519999980926514)
Descriptors: MW 395.46, ALogP 5.75, HBA 2, HBD 0, PSA 37.38, QED 0.46
Compound (SMILES): COc1cc(N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)cc(OC)c1OC
InChIKey: RWNGNXIMUOVWHV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 after 5 mins by enzyme immunoassay
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 451.09, ALogP 5.13, HBA 5, HBD 0, PSA 65.07, QED 0.37
Compound (SMILES): O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1c1cc(Cl)c(Cl)c(Cl)c1
InChIKey: DQYUYLGCWJEMPF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 after 5 mins by enzyme immunoassay
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 464.35, ALogP 7.06, HBA 2, HBD 0, PSA 37.38, QED 0.26
Compound (SMILES): COc1cc(N2C(=O)c3c(Br)c(Br)c(Br)c(Br)c3C2=O)cc(OC)c1OC
InChIKey: FUJSFYORJDNWNJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 after 5 mins by enzyme immunoassay
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 628.89, ALogP 5.56, HBA 5, HBD 0, PSA 65.07, QED 0.25
Compound (SMILES): O=C1c2c(Br)c(Br)c(Br)c(Br)c2C(=O)N1c1cc(Cl)c(Cl)c(Cl)c1
InChIKey: XIAWFLUXPLYMDH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 after 5 mins by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 642.15, ALogP 7.5, HBA 2, HBD 0, PSA 37.38, QED 0.18
Compound (SMILES): COc1cc(N2C(=O)c3cccc4cccc(c34)C2=O)cc(OC)c1OC
InChIKey: IJCJOPTZJRPDFW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 after 5 mins by enzyme immunoassay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 363.37, ALogP 3.67, HBA 5, HBD 0, PSA 65.07, QED 0.66
Compound (SMILES): O=C1c2cccc3cccc(c23)C(=O)N1c1cc(Cl)c(Cl)c(Cl)c1
InChIKey: KVJQOJJVSPXGPN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 after 5 mins by enzyme immunoassay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 376.63, ALogP 5.6, HBA 2, HBD 0, PSA 37.38, QED 0.41
Compound (SMILES): COc1cc(-n2c(=O)c3ccccc3c3ccccc3c2=O)cc(OC)c1OC
InChIKey: NINRJZJPPYEPHU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 after 5 mins by enzyme immunoassay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 389.41, ALogP 3.53, HBA 6, HBD 0, PSA 66.76, QED 0.53
Compound (SMILES): O=c1c2ccccc2c2ccccc2c(=O)n1-c1cc(Cl)c(Cl)c(Cl)c1
InChIKey: VVBLTHNPQQVKDZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 after 5 mins by enzyme immunoassay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.66, ALogP 5.46, HBA 3, HBD 0, PSA 39.07, QED 0.4
Compound (SMILES): COc1cc(N2C(=O)C3C(C2=O)C2(Cl)C(Cl)=C(Cl)C3(Cl)C2(Cl)Cl)cc(OC)c1OC
InChIKey: VTKYTVCTACCPQS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 after 5 mins by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 536.02, ALogP 4.66, HBA 5, HBD 0, PSA 65.07, QED 0.41
Compound (SMILES): O=C1C2C(C(=O)N1c1cc(Cl)c(Cl)c(Cl)c1)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl
InChIKey: FZDYPDCQDADZOF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 after 5 mins by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 549.28, ALogP 6.6, HBA 2, HBD 0, PSA 37.38, QED 0.23
Compound (SMILES): CCNCc1ccc(-c2ccc3ncnc(NCC(C)(C)C)c3c2)o1
InChIKey: BIDTZRBRWDXWHU-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of Clk4 kinase using ATP as substrate by 33P radiolabeled kinase assay
Measurement: IC50 = 1666 nM (pChEMBL 5.78000020980835)
Descriptors: MW 338.46, ALogP 4.46, HBA 5, HBD 2, PSA 62.98, QED 0.69
Compound (SMILES): CO[C@@H](CO)[C@H](O)C[S@+]1C[C@@H](O)[C@H](O)[C@H]1CO.[Cl-]
InChIKey: LFFCWNLZHCJIOX-SNVDMVNESA-M
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat small intestinal sucrase after 30 mins by glucose-oxidase method
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 269.34, ALogP -2.93, HBA 6, HBD 5, PSA 110.38, QED 0.33
Compound (SMILES): CCO[C@@H](CO)[C@H](O)C[S@+]1C[C@@H](O)[C@H](O)[C@H]1CO.[Cl-]
InChIKey: ZWQGJSIJKDNYNJ-DUCSVCKVSA-M
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat small intestinal sucrase after 30 mins by glucose-oxidase method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 283.37, ALogP -2.54, HBA 6, HBD 5, PSA 110.38, QED 0.33
Compound (SMILES): CCCCCCCCCCCCCO[C@@H](CO)[C@H](O)C[S@+]1C[C@@H](O)[C@H](O)[C@H]1CO.[Cl-]
InChIKey: YATZMPAPKBNKEY-DTFRTGKBSA-M
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat small intestinal sucrase after 30 mins by glucose-oxidase method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 437.66, ALogP 1.75, HBA 6, HBD 5, PSA 110.38, QED 0.17
Compound (SMILES): F[B-](F)(F)F.OC[C@H](OCc1ccccc1)[C@H](O)C[S@+]1C[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: YVENXOIJVKDSMY-DOKKJCRISA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat small intestinal sucrase after 30 mins by glucose-oxidase method
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 345.44, ALogP -1.36, HBA 6, HBD 5, PSA 110.38, QED 0.37
Compound (SMILES): C[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1cccc(Cl)c1)c1ccc(-n2cccn2)cc1
InChIKey: IIBLNMYMPDUKOQ-HKDUHGGJSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: Ki = 1148 nM (pChEMBL 5.940000057220459)
Descriptors: MW 482.97, ALogP 2.79, HBA 6, HBD 3, PSA 107.69, QED 0.48
Compound (SMILES): C[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1csc(N)n1)c1ccc(-n2cccn2)cc1
InChIKey: HSIRPRQAXKBTSI-BYNBJNPRSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by cell based assay
Measurement: IC50 = 4286 nM (pChEMBL 5.369999885559082)
Descriptors: MW 470.56, ALogP 1.17, HBA 9, HBD 4, PSA 146.6, QED 0.41
Compound (SMILES): CNc1nc([C@H]2CCCN2C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c2ccc(-n3cccn3)cc2)cs1
InChIKey: XOYUIYPTVVQFBX-LMFCIFFHSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by cell based assay
Measurement: IC50 = 5799 nM (pChEMBL 5.239999771118164)
Descriptors: MW 484.58, ALogP 1.63, HBA 9, HBD 4, PSA 132.61, QED 0.38
Compound (SMILES): CCNc1nc([C@H]2CCCN2C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c2ccc(-n3cccn3)cc2)cs1
InChIKey: AZHITYDBWVREAF-NMSZZDKCSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by cell based assay
Measurement: IC50 = 5107 nM (pChEMBL 5.289999961853027)
Descriptors: MW 498.61, ALogP 2.02, HBA 9, HBD 4, PSA 132.61, QED 0.35
Compound (SMILES): CCCNc1nc([C@H]2CCCN2C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c2ccc(-n3cccn3)cc2)cs1
InChIKey: OJMXNABFAINMBJ-XUFNMVPLSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by cell based assay
Measurement: IC50 = 4481 nM (pChEMBL 5.349999904632568)
Descriptors: MW 512.64, ALogP 2.41, HBA 9, HBD 4, PSA 132.61, QED 0.33
Compound (SMILES): CC(C)Nc1nc([C@H]2CCCN2C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c2ccc(-n3cccn3)cc2)cs1
InChIKey: SLXFUJBJUAFMPC-XUFNMVPLSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by cell based assay
Measurement: IC50 = 6677 nM (pChEMBL 5.170000076293945)
Descriptors: MW 512.64, ALogP 2.41, HBA 9, HBD 4, PSA 132.61, QED 0.35
Compound (SMILES): C[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1csc(NC2CC2)n1)c1ccc(-n2cccn2)cc1
InChIKey: PRUCBZGVKSTGBL-FPHUIIFBSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by cell based assay
Measurement: IC50 = 3016 nM (pChEMBL 5.519999980926514)
Descriptors: MW 510.62, ALogP 2.17, HBA 9, HBD 4, PSA 132.61, QED 0.35
Compound (SMILES): C[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1csc(NC2CCC2)n1)c1ccc(-n2cccn2)cc1
InChIKey: RIKDCTFOLNLMSX-HKDUHGGJSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by cell based assay
Measurement: IC50 = 2153 nM (pChEMBL 5.670000076293945)
Descriptors: MW 524.65, ALogP 2.56, HBA 9, HBD 4, PSA 132.61, QED 0.34
Compound (SMILES): C[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1csc(Nc2ccccc2F)n1)c1ccc(-n2cccn2)cc1
InChIKey: QRDIQZQQVWIMMN-LRGWBYFTSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by cell based assay
Measurement: IC50 = 1143 nM (pChEMBL 5.940000057220459)
Descriptors: MW 564.64, ALogP 3.47, HBA 9, HBD 4, PSA 132.61, QED 0.24
Compound (SMILES): C[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1csc(Nc2cccnc2)n1)c1ccc(-n2cccn2)cc1
InChIKey: ZAHVPBWMKQVFIS-SFUZCSOBSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by cell based assay
Measurement: IC50 = 5552 nM (pChEMBL 5.260000228881836)
Descriptors: MW 547.64, ALogP 2.73, HBA 10, HBD 4, PSA 145.5, QED 0.25
Compound (SMILES): COc1ccc(NC(=O)CCCOc2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)cc1
InChIKey: STMMWXRQAOVQNP-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human MMP8
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 492.55, ALogP 2.32, HBA 8, HBD 3, PSA 140.26, QED 0.26
Compound (SMILES): CN(C(=O)CCCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCOCC2)cc1)c1ccc(OC(F)(F)F)cc1
InChIKey: CLXRDURJLYSMHZ-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human MMP8
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 560.55, ALogP 3.24, HBA 8, HBD 2, PSA 131.47, QED 0.26
Compound (SMILES): CN(C)c1ccc(C(=O)C2CCN(c3ccc(S(=O)(=O)C4(C(=O)NO)CCOCC4)cc3)CC2)cc1
InChIKey: RCSWIFOOANTXTQ-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human MMP8
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 515.63, ALogP 2.68, HBA 8, HBD 2, PSA 116.25, QED 0.33
Compound (SMILES): CN(C)c1ccc(C(=O)CCCCOc2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)cc1
InChIKey: WBIKMXRYXWFRCE-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human MMP8
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 504.61, ALogP 3.01, HBA 8, HBD 2, PSA 122.24, QED 0.21
Compound (SMILES): COc1ccc(C(=O)NCCCOc2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)cc1
InChIKey: MASDJPGVHCTFLM-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human MMP8
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 492.55, ALogP 1.72, HBA 8, HBD 3, PSA 140.26, QED 0.26
Compound (SMILES): CN(C)c1ccc(C(=O)NCCCOc2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)cc1
InChIKey: OICBVOJTVMMIHN-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human MMP8
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 505.59, ALogP 1.78, HBA 8, HBD 3, PSA 134.27, QED 0.25
Compound (SMILES): O=C(NCCCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCOCC2)cc1)c1ccc(OC(F)(F)F)cc1
InChIKey: JNMYIRAUFFFDQS-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human MMP8
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 546.52, ALogP 2.61, HBA 8, HBD 3, PSA 140.26, QED 0.23
Compound (SMILES): Cc1ccc(C(=O)NCCCOc2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)c(C)c1
InChIKey: KLRCKSDGEDNMNL-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human MMP8
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 490.58, ALogP 2.33, HBA 7, HBD 3, PSA 131.03, QED 0.28
Compound (SMILES): O=C(NCCCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCOCC2)cc1)C1CCCCC1
InChIKey: UKBSDNIYHDAZDN-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human MMP8
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 468.57, ALogP 1.98, HBA 7, HBD 3, PSA 131.03, QED 0.29
Compound (SMILES): CCCC(C)(C)C(=O)NCCCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCOCC2)cc1
InChIKey: NVZOQOOLHGCJGV-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human MMP8
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 470.59, ALogP 2.23, HBA 7, HBD 3, PSA 131.03, QED 0.26
Compound (SMILES): CN(C)c1ccc(C(=O)CCOc2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)cc1
InChIKey: SJTWWQWUAQAYAB-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human MMP8
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 476.55, ALogP 2.23, HBA 8, HBD 2, PSA 122.24, QED 0.32
Compound (SMILES): CN(C)c1ccc(C(=O)CCCOc2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)cc1
InChIKey: CADOQGNFDXDEHI-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human MMP8
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 490.58, ALogP 2.62, HBA 8, HBD 2, PSA 122.24, QED 0.23
Compound (SMILES): CN(C)c1ccc(NC(=O)CCCOc2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)cc1
InChIKey: WWVWMBFCEZHXFR-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human MMP8
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 505.59, ALogP 2.38, HBA 8, HBD 3, PSA 134.27, QED 0.25