lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CCc1cccc2c(-c3cnc(-c4ccc(C(=O)O)nc4)s3)n[nH]c12
InChIKey: FEKVUERMFHBDQS-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus Gyrase B ATPase activity by fluorescence analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 362.41, ALogP 4.18, HBA 5, HBD 2, PSA 91.76, QED 0.52
Compound (SMILES): O=C(O)c1ccc(-c2ncc(-c3n[nH]c4c(CC5CC5)cccc34)s2)cn1
InChIKey: NHVHNOMTUFCOHB-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus Gyrase B ATPase activity by fluorescence analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 376.44, ALogP 4.4, HBA 5, HBD 2, PSA 91.76, QED 0.54
Compound (SMILES): CCOc1cccc2c(-c3cnc(-c4ccc(C(=O)O)c(F)c4)s3)n[nH]c12
InChIKey: WCELFAFMKWCMNH-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus Gyrase B ATPase activity by fluorescence analysis
Measurement: IC50 < 8 nM (pChEMBL 8.097000122070312)
Descriptors: MW 383.4, ALogP 4.59, HBA 5, HBD 2, PSA 88.1, QED 0.53
Compound (SMILES): CCOc1nccc2c(-c3cnc(-c4cnc(C(=O)O)cc4C)s3)n[nH]c12
InChIKey: NUFVJXKXTMGKRG-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus Gyrase B ATPase activity by fluorescence analysis
Measurement: IC50 < 8 nM (pChEMBL 8.097000122070312)
Descriptors: MW 381.42, ALogP 3.55, HBA 7, HBD 2, PSA 113.88, QED 0.54
Compound (SMILES): CCCOc1nccc2c(-c3cnc(-c4cnc(C(=O)O)cc4C)s3)n[nH]c12
InChIKey: UMHVOYKTJZMCEB-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus Gyrase B ATPase activity by fluorescence analysis
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 395.44, ALogP 3.94, HBA 7, HBD 2, PSA 113.88, QED 0.51
Compound (SMILES): CCCOc1nccc2c(-c3cnc(-c4ccc(C(=O)O)nc4)s3)n[nH]c12
InChIKey: HDCNADZRFBRBAY-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus Gyrase B ATPase activity by fluorescence analysis
Measurement: IC50 < 8 nM (pChEMBL 8.097000122070312)
Descriptors: MW 381.42, ALogP 3.63, HBA 7, HBD 2, PSA 113.88, QED 0.52
Compound (SMILES): CCCOc1nccc2c(-c3cnc(-c4ccc(CO)nc4)s3)n[nH]c12
InChIKey: AHCCZFIPLMGFCL-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus Gyrase B ATPase activity by fluorescence analysis
Measurement: IC50 < 8 nM (pChEMBL 8.097000122070312)
Descriptors: MW 367.43, ALogP 3.42, HBA 7, HBD 2, PSA 96.81, QED 0.54
Compound (SMILES): CCCOc1nccc2c(-c3cnc(-c4ccc(COP(=O)([O-])[O-])nc4)s3)n[nH]c12.[Na+].[Na+]
InChIKey: OGAQAOLTNMCISL-UHFFFAOYSA-L
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus Gyrase B ATPase activity by fluorescence analysis
Measurement: IC50 < 8 nM (pChEMBL 8.097000122070312)
Descriptors: MW 447.41, ALogP 3.54, HBA 8, HBD 3, PSA 143.34, QED 0.35
Compound (SMILES): CCCn1c(=O)ccc2c(-c3cnc(-c4ccc(C(=O)O)nc4)s3)n[nH]c21
InChIKey: ILUNDOXROOQFGD-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus Gyrase B ATPase activity by fluorescence analysis
Measurement: IC50 < 8 nM (pChEMBL 8.097000122070312)
Descriptors: MW 381.42, ALogP 3.02, HBA 7, HBD 2, PSA 113.76, QED 0.55
Compound (SMILES): O=c1oc2cc(O)ccc2cc1-c1ccc(Cl)cc1
InChIKey: QIMAXWFBDUTNFD-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of C-terminal His-tagged recombinant human MIF expressed in Escherichia coli BL21 (DE3) using 4-HPP as substrate preincubated for 10 mins followed by substrate addition by UV absorption spectrum analysis
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 272.69, ALogP 3.82, HBA 3, HBD 1, PSA 50.44, QED 0.69
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(C(=O)Nc3nnc(COC4CCCC4)s3)cc2)CC1
InChIKey: MBHTVHKRJSAXBN-WKILWMFISA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant human DGAT-1 using 1,2,di(cis-9-octadecenoyl)-sn-glycerol as substrate by Microbeta counter
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 443.57, ALogP 5, HBA 6, HBD 2, PSA 101.41, QED 0.6
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(C(=O)Nc3nnc(CCC4CCCO4)s3)cc2)CC1
InChIKey: AHWBNINJOXOSEY-DBTMUERSSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant human DGAT-1 using 1,2,di(cis-9-octadecenoyl)-sn-glycerol as substrate by Microbeta counter
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 443.57, ALogP 4.65, HBA 6, HBD 2, PSA 101.41, QED 0.62
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(C(=O)Nc3nnc(CCC4CCOC4)s3)cc2)CC1
InChIKey: ALBCGASWEDRUPY-XUWMOKQASA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant human DGAT-1 using 1,2,di(cis-9-octadecenoyl)-sn-glycerol as substrate by Microbeta counter
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 443.57, ALogP 4.51, HBA 6, HBD 2, PSA 101.41, QED 0.62
Compound (SMILES): O=C(Nc1nnc(Cc2ccccc2)s1)c1ccc(O[C@H]2CC[C@@H](C(=O)O)CC2)cc1
InChIKey: JOVKNGHOJJZEJZ-IZAXUBKRSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant human DGAT-1 using 1,2,di(cis-9-octadecenoyl)-sn-glycerol as substrate by Microbeta counter
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 437.52, ALogP 4.4, HBA 6, HBD 2, PSA 101.41, QED 0.57
Compound (SMILES): O=C(Nc1nnc(Cc2ccccc2)s1)c1ccc(O[C@H]2CC[C@H](C(=O)O)CC2)cc1
InChIKey: JOVKNGHOJJZEJZ-UAPYVXQJSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant human DGAT-1 using 1,2,di(cis-9-octadecenoyl)-sn-glycerol as substrate by Microbeta counter
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 437.52, ALogP 4.4, HBA 6, HBD 2, PSA 101.41, QED 0.57
Compound (SMILES): O=C(Nc1nnc(Cc2cc(F)cc(F)c2)s1)c1ccc(O[C@H]2CC[C@@H](C(=O)O)CC2)cc1
InChIKey: SBONFSMOJRSALT-GLRZTSSQSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant human DGAT-1 using 1,2,di(cis-9-octadecenoyl)-sn-glycerol as substrate by Microbeta counter
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 473.5, ALogP 4.68, HBA 6, HBD 2, PSA 101.41, QED 0.52
Compound (SMILES): O=C(Nc1nnc(Cc2cc(F)cc(F)c2)s1)c1ccc(O[C@H]2CC[C@H](C(=O)O)CC2)cc1
InChIKey: SBONFSMOJRSALT-RHDGDCLCSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant human DGAT-1 using 1,2,di(cis-9-octadecenoyl)-sn-glycerol as substrate by Microbeta counter
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 473.5, ALogP 4.68, HBA 6, HBD 2, PSA 101.41, QED 0.52
Compound (SMILES): O=C(Nc1nnc(COC2CCCC2)s1)c1ccc(O[C@H]2CC[C@@H](C(=O)O)CC2)cc1
InChIKey: ZJQFOGMPALXKJA-RHNCMZPLSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant human DGAT-1 using 1,2,di(cis-9-octadecenoyl)-sn-glycerol as substrate by Microbeta counter
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 445.54, ALogP 4.27, HBA 7, HBD 2, PSA 110.64, QED 0.62
Compound (SMILES): O=C(Nc1nnc(Cc2ccccc2)s1)c1ccc(O[C@H]2CC[C@@H](C(=O)O)CC2)nc1
InChIKey: PBZRMGPGGMJHMI-WOVMCDHWSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant human DGAT-1 using 1,2,di(cis-9-octadecenoyl)-sn-glycerol as substrate by Microbeta counter
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 438.51, ALogP 3.8, HBA 7, HBD 2, PSA 114.3, QED 0.58
Compound (SMILES): O=C(Nc1nnc(Cc2cccc(Cl)c2)s1)c1ccc(O[C@H]2CC[C@@H](C(=O)O)CC2)nc1
InChIKey: FYURORIRXUZVNB-KDYLLFBJSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant human DGAT-1 using 1,2,di(cis-9-octadecenoyl)-sn-glycerol as substrate by Microbeta counter
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 472.95, ALogP 4.45, HBA 7, HBD 2, PSA 114.3, QED 0.52
Compound (SMILES): O=C(Nc1nnc(NC2CCCC2)s1)c1ccc(O[C@H]2CC[C@@H](C(=O)O)CC2)cc1
InChIKey: DAZHDAKADXDBEG-KDYLLFBJSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant human DGAT-1 using 1,2,di(cis-9-octadecenoyl)-sn-glycerol as substrate by Microbeta counter
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 430.53, ALogP 4.17, HBA 7, HBD 3, PSA 113.44, QED 0.6
Compound (SMILES): O=C(Nc1nnc(Nc2ccccc2)s1)c1ccc(O[C@H]2CC[C@@H](C(=O)O)CC2)cc1
InChIKey: JINSGXWXKYXICS-RHNCMZPLSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant human DGAT-1 using 1,2,di(cis-9-octadecenoyl)-sn-glycerol as substrate by Microbeta counter
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 438.51, ALogP 4.56, HBA 7, HBD 3, PSA 113.44, QED 0.5
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(C(=O)Nc3nnc(Cc4ccc(F)cc4)o3)cc2)CC1
InChIKey: LUIBAIZCXIJLKX-QAQDUYKDSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant human DGAT-1 using 1,2,di(cis-9-octadecenoyl)-sn-glycerol as substrate by Microbeta counter
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 437.47, ALogP 4.8, HBA 5, HBD 2, PSA 105.32, QED 0.55
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(C(=O)Nc3noc(Cc4ccccc4)n3)cc2)CC1
InChIKey: VDDYJROJCPXWQG-IYARVYRRSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant human DGAT-1 using 1,2,di(cis-9-octadecenoyl)-sn-glycerol as substrate by Microbeta counter
Measurement: IC50 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 419.48, ALogP 4.66, HBA 5, HBD 2, PSA 105.32, QED 0.58
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(C(=O)Nc3nc(Cc4ccccc4)no3)cc2)CC1
InChIKey: YUAGWZVWEHYNLW-IYARVYRRSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant human DGAT-1 using 1,2,di(cis-9-octadecenoyl)-sn-glycerol as substrate by Microbeta counter
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 419.48, ALogP 4.66, HBA 5, HBD 2, PSA 105.32, QED 0.58
Compound (SMILES): O=C(Nc1nc(Cc2ccccc2)no1)c1ccc(O[C@H]2CC[C@@H](C(=O)O)CC2)cc1
InChIKey: ZLZOIPJOOYHLCB-IZAXUBKRSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant human DGAT-1 using 1,2,di(cis-9-octadecenoyl)-sn-glycerol as substrate by Microbeta counter
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 421.45, ALogP 3.93, HBA 6, HBD 2, PSA 114.55, QED 0.59
Compound (SMILES): O=C(Nc1nc(Cc2cc(F)cc(F)c2)no1)c1ccc(O[C@H]2CC[C@@H](C(=O)O)CC2)cc1
InChIKey: GJYQGOAKAVMKFR-GLRZTSSQSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant human DGAT-1 using 1,2,di(cis-9-octadecenoyl)-sn-glycerol as substrate by Microbeta counter
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 457.43, ALogP 4.21, HBA 6, HBD 2, PSA 114.55, QED 0.55
Compound (SMILES): NC(=O)C[C@H]1CC[C@H](c2ccc(C(=O)Nc3nnc(Cc4ccccc4)s3)cc2)CC1
InChIKey: KLFUSHMDJIKQHK-IYARVYRRSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant human DGAT-1 using 1,2,di(cis-9-octadecenoyl)-sn-glycerol as substrate by Microbeta counter
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 434.57, ALogP 4.53, HBA 5, HBD 2, PSA 97.97, QED 0.57
Compound (SMILES): CC(C)(O)CNC(=O)C[C@H]1CC[C@H](c2ccc(C(=O)Nc3nnc(Cc4ccccc4)s3)cc2)CC1
InChIKey: WPYWTBOVPJKUSG-MEMLXQNLSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant human DGAT-1 using 1,2,di(cis-9-octadecenoyl)-sn-glycerol as substrate by Microbeta counter
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 506.67, ALogP 4.93, HBA 6, HBD 3, PSA 104.21, QED 0.38
Compound (SMILES): O=C(C[C@H]1CC[C@H](c2ccc(C(=O)Nc3nnc(Cc4ccccc4)s3)cc2)CC1)NCC(O)CO
InChIKey: ZIOQFDKBBKCFOJ-PBVHZTIHSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant human DGAT-1 using 1,2,di(cis-9-octadecenoyl)-sn-glycerol as substrate by Microbeta counter
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 508.64, ALogP 3.51, HBA 7, HBD 4, PSA 124.44, QED 0.33
Compound (SMILES): COCCNC(=O)C[C@H]1CC[C@H](c2ccc(C(=O)Nc3nnc(Cc4ccccc4)s3)cc2)CC1
InChIKey: VHLRMRIBBPSHTR-MEMLXQNLSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant human DGAT-1 using 1,2,di(cis-9-octadecenoyl)-sn-glycerol as substrate by Microbeta counter
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 492.65, ALogP 4.81, HBA 6, HBD 2, PSA 93.21, QED 0.4
Compound (SMILES): O=C(C[C@H]1CC[C@H](c2ccc(C(=O)Nc3nnc(Cc4ccccc4)s3)cc2)CC1)NCCN1CCOCC1
InChIKey: FZVCIPJZXKGCBB-RQNOJGIXSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant human DGAT-1 using 1,2,di(cis-9-octadecenoyl)-sn-glycerol as substrate by Microbeta counter
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 547.73, ALogP 4.49, HBA 7, HBD 2, PSA 96.45, QED 0.39
Compound (SMILES): CN(C)CCNC(=O)C[C@H]1CC[C@H](c2ccc(C(=O)Nc3nnc(Cc4ccccc4)s3)cc2)CC1
InChIKey: MWHHLPKNUNSEJT-HZCBDIJESA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant human DGAT-1 using 1,2,di(cis-9-octadecenoyl)-sn-glycerol as substrate by Microbeta counter
Measurement: IC50 = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 505.69, ALogP 4.72, HBA 6, HBD 2, PSA 87.22, QED 0.42
Compound (SMILES): COc1cc2c(c3c1CC[C@@H](c1ccccc1)O3)[C@H]1c3c(cc(O)c(C)c3OC)O[C@@](c3ccccc3)(O2)[C@@H]1O
InChIKey: VVMNOJJSVJYOFS-FGPQKVDGSA-N
Target: Pancreatic alpha-amylase (SINGLE PROTEIN), Sus scrofa
UniProt: P00690
Assay: Inhibition of porcine pancreatic alpha-amylase assessed as starch digestion up to 120 mins by turbidity assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 538.6, ALogP 5.91, HBA 7, HBD 2, PSA 86.61, QED 0.33
Compound (SMILES): COc1cc2c(c3c1CC[C@@H](c1ccccc1)O3)[C@@H]1c3c(cc(O)c(C)c3OC)O[C@](c3ccccc3)(O2)[C@H]1O
InChIKey: VVMNOJJSVJYOFS-PAPLSHODSA-N
Target: Pancreatic alpha-amylase (SINGLE PROTEIN), Sus scrofa
UniProt: P00690
Assay: Non-competitive inhibition of porcine pancreatic alpha-amylase by Lineweaver-Burk plot analysis
Measurement: Ki = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 538.6, ALogP 5.91, HBA 7, HBD 2, PSA 86.61, QED 0.33
Compound (SMILES): COc1cc2c(c3c1CC[C@@H](c1ccccc1)O3)[C@H]1c3c(cc(OC(=O)c4cc(O)c(O)c(O)c4)c(C)c3OC)O[C@@](c3ccccc3)(O2)[C@@H]1O
InChIKey: YIBPTDKKCLTAEI-IILBSQKWSA-N
Target: Pancreatic alpha-amylase (SINGLE PROTEIN), Sus scrofa
UniProt: P00690
Assay: Inhibition of porcine pancreatic alpha-amylase assessed as starch digestion up to 120 mins by turbidity assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 690.7, ALogP 6.55, HBA 11, HBD 4, PSA 153.37, QED 0.09
Compound (SMILES): O=C(c1sc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[n+]1[O-])N1CCCCC1
InChIKey: QIUDGPMBSANNDL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 by fluorescence assay
Measurement: IC50 = 3910 nM (pChEMBL 5.409999847412109)
Descriptors: MW 375.33, ALogP 3.09, HBA 5, HBD 0, PSA 90.39, QED 0.35
Compound (SMILES): COCCN1CCN(C(=O)c2nc3cc(C(F)(F)F)cc([N+](=O)[O-])c3s2)CC1
InChIKey: ALJVENCEWOCEPQ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 by fluorescence assay
Measurement: IC50 = 17900 nM (pChEMBL 4.75)
Descriptors: MW 418.4, ALogP 2.63, HBA 7, HBD 0, PSA 88.81, QED 0.55
Compound (SMILES): COCCN1CCN(C(=O)c2nc3cc(C(F)(F)F)c(C)c([N+](=O)[O-])c3s2)CC1
InChIKey: AOMUWGOWJLARPE-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 by fluorescence assay
Measurement: IC50 = 9560 nM (pChEMBL 5.019999980926514)
Descriptors: MW 432.42, ALogP 2.94, HBA 7, HBD 0, PSA 88.81, QED 0.53
Compound (SMILES): O=C([C@@H]1COC(c2nc3cc(C(F)(F)F)cc([N+](=O)[O-])c3s2)=N1)N1CCCC1
InChIKey: WVVNCJKZXNGUEA-JTQLQIEISA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 by fluorescence assay
Measurement: IC50 = 53100 nM (pChEMBL 4.28000020980835)
Descriptors: MW 414.37, ALogP 2.99, HBA 7, HBD 0, PSA 97.93, QED 0.57
Compound (SMILES): Cc1c(C(F)(F)F)cc2nc(C3=N[C@H](C(=O)N4CCCC4)CO3)sc2c1[N+](=O)[O-]
InChIKey: UIZMQOXMTKEZDN-NSHDSACASA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 428.39, ALogP 3.3, HBA 7, HBD 0, PSA 97.93, QED 0.55
Compound (SMILES): O=C1c2ccccc2C(=O)N1Cc1ccc(CCN2CCN(c3ccccc3)CC2)cc1
InChIKey: HFPBNLDGUPJQFH-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Antagonist activity at adrenergic alpha1B receptor (unknown origin) by firefly and renilla dual glo luciferase assay
Measurement: IC50 = 875.3 nM (pChEMBL 6.059999942779541)
Descriptors: MW 425.53, ALogP 3.85, HBA 4, HBD 0, PSA 43.86, QED 0.56
Compound (SMILES): O=C1c2ccccc2C(=O)N1Cc1ccc(CCN2CCN(Cc3ccccc3)CC2)cc1
InChIKey: DQNQPTZBYUYYHH-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Antagonist activity at adrenergic alpha1B receptor (unknown origin) by firefly and renilla dual glo luciferase assay
Measurement: IC50 = 1007 nM (pChEMBL 6)
Descriptors: MW 439.56, ALogP 3.84, HBA 4, HBD 0, PSA 43.86, QED 0.52
Compound (SMILES): O=C1c2ccccc2C(=O)N1Cc1ccc(CCN2CCN(c3ccccn3)CC2)cc1
InChIKey: UBOIPDLRIIBNGN-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Antagonist activity at adrenergic alpha1B receptor (unknown origin) by firefly and renilla dual glo luciferase assay
Measurement: IC50 = 12.57 nM (pChEMBL 7.900000095367432)
Descriptors: MW 426.52, ALogP 3.24, HBA 5, HBD 0, PSA 56.75, QED 0.57
Compound (SMILES): Cc1ccccc1N1CCN(CCc2ccc(CN3C(=O)c4ccccc4C3=O)cc2)CC1
InChIKey: PZZHXSPTMWFQIB-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Antagonist activity at adrenergic alpha1B receptor (unknown origin) by firefly and renilla dual glo luciferase assay
Measurement: IC50 = 948.8 nM (pChEMBL 6.019999980926514)
Descriptors: MW 439.56, ALogP 4.16, HBA 4, HBD 0, PSA 43.86, QED 0.54
Compound (SMILES): Cc1ccc(N2CCN(CCc3ccc(CN4C(=O)c5ccccc5C4=O)cc3)CC2)cc1
InChIKey: XCHXGNJKMSFNTQ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at adrenergic alpha1A receptor (unknown origin) by firefly and renilla dual glo luciferase assay
Measurement: IC50 = 2.03 nM (pChEMBL 8.6899995803833)
Descriptors: MW 439.56, ALogP 4.16, HBA 4, HBD 0, PSA 43.86, QED 0.54
Compound (SMILES): COc1ccccc1N1CCN(CCc2ccc(CN3C(=O)c4ccccc4C3=O)cc2)CC1
InChIKey: WNINGWWRGRLJGK-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at adrenergic alpha1A receptor (unknown origin) by firefly and renilla dual glo luciferase assay
Measurement: IC50 = 30.12 nM (pChEMBL 7.519999980926514)
Descriptors: MW 455.56, ALogP 3.86, HBA 5, HBD 0, PSA 53.09, QED 0.51
Compound (SMILES): COc1ccc(N2CCN(CCc3ccc(CN4C(=O)c5ccccc5C4=O)cc3)CC2)cc1
InChIKey: ISPCNZUBOFRBCL-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at adrenergic alpha1A receptor (unknown origin) by firefly and renilla dual glo luciferase assay
Measurement: IC50 = 884.7 nM (pChEMBL 6.050000190734863)
Descriptors: MW 455.56, ALogP 3.86, HBA 5, HBD 0, PSA 53.09, QED 0.51
Compound (SMILES): CCOc1ccccc1N1CCN(CCc2ccc(CN3C(=O)c4ccccc4C3=O)cc2)CC1
InChIKey: QSDSOTZIODPCOC-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at adrenergic alpha1A receptor (unknown origin) by firefly and renilla dual glo luciferase assay
Measurement: IC50 = 32.43 nM (pChEMBL 7.489999771118164)
Descriptors: MW 469.59, ALogP 4.25, HBA 5, HBD 0, PSA 53.09, QED 0.46
Compound (SMILES): O=C1c2ccccc2C(=O)N1Cc1ccc(CCN2CCN(c3ccccc3F)CC2)cc1
InChIKey: OCMQJVXGJONRAZ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at adrenergic alpha1A receptor (unknown origin) by firefly and renilla dual glo luciferase assay
Measurement: IC50 = 96.01 nM (pChEMBL 7.019999980926514)
Descriptors: MW 443.52, ALogP 3.99, HBA 4, HBD 0, PSA 43.86, QED 0.54
Compound (SMILES): O=C1c2ccccc2C(=O)N1Cc1ccc(CCN2CCN(c3ccc(F)cc3)CC2)cc1
InChIKey: SDAGKTXJTKVERH-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at adrenergic alpha1A receptor (unknown origin) by firefly and renilla dual glo luciferase assay
Measurement: IC50 = 229.4 nM (pChEMBL 6.639999866485596)
Descriptors: MW 443.52, ALogP 3.99, HBA 4, HBD 0, PSA 43.86, QED 0.54
Compound (SMILES): O=C1c2ccccc2C(=O)N1Cc1ccc(CCN2CCN(c3ccc(F)cc3F)CC2)cc1
InChIKey: SXPAAVSWDFOSCI-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at adrenergic alpha1A receptor (unknown origin) by firefly and renilla dual glo luciferase assay
Measurement: IC50 = 89.94 nM (pChEMBL 7.050000190734863)
Descriptors: MW 461.51, ALogP 4.13, HBA 4, HBD 0, PSA 43.86, QED 0.52
Compound (SMILES): N#Cc1ccc(N2CCN(CCc3ccc(CN4C(=O)c5ccccc5C4=O)cc3)CC2)c(F)c1
InChIKey: IFZLFGIBQMPJFC-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at adrenergic alpha1A receptor (unknown origin) by firefly and renilla dual glo luciferase assay
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 468.53, ALogP 3.86, HBA 5, HBD 0, PSA 67.65, QED 0.51
Compound (SMILES): O=C1c2ccccc2C(=O)N1Cc1ccc(CCN2CCN(c3ccccc3Cl)CC2)cc1
InChIKey: PFPAIKZESVGOLB-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at adrenergic alpha1A receptor (unknown origin) by firefly and renilla dual glo luciferase assay
Measurement: IC50 = 15.16 nM (pChEMBL 7.820000171661377)
Descriptors: MW 459.98, ALogP 4.5, HBA 4, HBD 0, PSA 43.86, QED 0.51
Compound (SMILES): O=C1c2ccccc2C(=O)N1Cc1ccc(CCN2CCN(c3ccc(Cl)cc3)CC2)cc1
InChIKey: HXCCEUPPAFZYCP-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at adrenergic alpha1A receptor (unknown origin) by firefly and renilla dual glo luciferase assay
Measurement: IC50 = 551.9 nM (pChEMBL 6.260000228881836)
Descriptors: MW 459.98, ALogP 4.5, HBA 4, HBD 0, PSA 43.86, QED 0.51
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(CCc2ccc(CN3C(=O)c4ccccc4C3=O)cc2)CC1
InChIKey: KBTJLOFDXLWJAS-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at adrenergic alpha1A receptor (unknown origin) by firefly and renilla dual glo luciferase assay
Measurement: IC50 = 34.47 nM (pChEMBL 7.460000038146973)
Descriptors: MW 474, ALogP 4.81, HBA 4, HBD 0, PSA 43.86, QED 0.48
Compound (SMILES): O=C1c2ccccc2C(=O)N1Cc1ccc(CCN2CCN(c3ccc(Br)cc3)CC2)cc1
InChIKey: QTCOOXCCPGHCLB-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at adrenergic alpha1A receptor (unknown origin) by firefly and renilla dual glo luciferase assay
Measurement: IC50 = 3421 nM (pChEMBL 5.46999979019165)
Descriptors: MW 504.43, ALogP 4.61, HBA 4, HBD 0, PSA 43.86, QED 0.46
Compound (SMILES): [C-]#[N+]c1ccccc1N1CCN(CCc2ccc(CN3C(=O)c4ccccc4C3=O)cc2)CC1
InChIKey: GEYKQZVZAHAGNU-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at adrenergic alpha1A receptor (unknown origin) by firefly and renilla dual glo luciferase assay
Measurement: IC50 = 36.14 nM (pChEMBL 7.440000057220459)
Descriptors: MW 450.54, ALogP 4.4, HBA 4, HBD 0, PSA 48.22, QED 0.41
Compound (SMILES): N#Cc1ccc(N2CCN(CCc3ccc(CN4C(=O)c5ccccc5C4=O)cc3)CC2)cc1
InChIKey: OBYXFXNCOIIFBC-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at adrenergic alpha1A receptor (unknown origin) by firefly and renilla dual glo luciferase assay
Measurement: IC50 = 89.24 nM (pChEMBL 7.050000190734863)
Descriptors: MW 450.54, ALogP 3.72, HBA 5, HBD 0, PSA 67.65, QED 0.54
Compound (SMILES): O=C1c2ccccc2C(=O)N1Cc1ccc(CCN2CCN(c3ccccc3C(F)(F)F)CC2)cc1
InChIKey: LDFHFOCUZZWSGE-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at adrenergic alpha1A receptor (unknown origin) by firefly and renilla dual glo luciferase assay
Measurement: IC50 = 384.2 nM (pChEMBL 6.420000076293945)
Descriptors: MW 493.53, ALogP 4.87, HBA 4, HBD 0, PSA 43.86, QED 0.46
Compound (SMILES): O=C1c2ccccc2C(=O)N1Cc1ccc(CCN2CCN(c3ccc(C(F)(F)F)cc3)CC2)cc1
InChIKey: OENKYNMAQZLTSZ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at adrenergic alpha1A receptor (unknown origin) by firefly and renilla dual glo luciferase assay
Measurement: IC50 = 66.23 nM (pChEMBL 7.179999828338623)
Descriptors: MW 493.53, ALogP 4.87, HBA 4, HBD 0, PSA 43.86, QED 0.46
Compound (SMILES): CS(=O)(=O)c1ccccc1N1CCN(CCc2ccc(CN3C(=O)c4ccccc4C3=O)cc2)CC1
InChIKey: NQUFQSJEIIVCFR-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at adrenergic alpha1A receptor (unknown origin) by firefly and renilla dual glo luciferase assay
Measurement: IC50 = 46.44 nM (pChEMBL 7.329999923706055)
Descriptors: MW 503.62, ALogP 3.25, HBA 6, HBD 0, PSA 78, QED 0.46
Compound (SMILES): CC(=O)c1ccc(N2CCN(CCc3ccc(CN4C(=O)c5ccccc5C4=O)cc3)CC2)cc1
InChIKey: WBVYOIWLNDJXJH-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at adrenergic alpha1A receptor (unknown origin) by firefly and renilla dual glo luciferase assay
Measurement: IC50 = 14.25 nM (pChEMBL 7.849999904632568)
Descriptors: MW 467.57, ALogP 4.05, HBA 5, HBD 0, PSA 60.93, QED 0.39
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OCCOC(=O)c4ccccc4OC(C)=O)c(OCCOC)cc23)c1
InChIKey: ZYAMJDNOVLMHHQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2 preincubated for 15 mins by fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 541.56, ALogP 4.54, HBA 10, HBD 1, PSA 118.1, QED 0.12
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OCCOC(=O)C(C)c4ccc(CC(C)C)cc4)c(OCCOC)cc23)c1
InChIKey: AALSIMHTWOFTTB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2 preincubated for 15 mins by fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 567.69, ALogP 6.3, HBA 8, HBD 1, PSA 91.8, QED 0.11
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OCCOC(=O)CC4=C(C)/C(=C\c5ccc([S+](C)[O-])cc5)c5ccc(F)cc54)c(OCCOC)cc23)c1
InChIKey: OELAVMLVPUMGTF-FMFFXOCNSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2 preincubated for 15 mins by fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 717.82, ALogP 7.6, HBA 9, HBD 1, PSA 114.86, QED 0.05
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OCCOC(=O)C(C)c4ccc5cc(OC)ccc5c4)c(OCCOC)cc23)c1
InChIKey: JBAKNRRHHNECIM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2 preincubated for 15 mins by fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 591.66, ALogP 6.27, HBA 9, HBD 1, PSA 101.03, QED 0.1
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OCCOC(=O)Cc4c(C)n(C(=O)c5ccc(Cl)cc5)c5ccc(OC)cc45)c(OCCOC)cc23)c1
InChIKey: ZQHMMKIWMLTXAR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2 preincubated for 15 mins by fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 719.19, ALogP 7.16, HBA 11, HBD 1, PSA 123.03, QED 0.07
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OCCOC(=O)c4ccc(C(=O)Nc5ccc6c(c5)C(C)(C)CCC6(C)C)cc4)c(OCCOC)cc23)c1
InChIKey: BOCGDIORWNNYOP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2 preincubated for 15 mins by fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 712.85, ALogP 8.22, HBA 9, HBD 2, PSA 120.9, QED 0.07
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OCCOC(=O)c4ccccc4OC(C)=O)c(OCCOC(=O)c4ccccc4OC(C)=O)cc23)c1
InChIKey: VBPAZCMGMOKBLM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2 preincubated for 15 mins by fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 689.68, ALogP 5.68, HBA 13, HBD 1, PSA 161.47, QED 0.07
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OCCOC(=O)C(C)c4ccc(CC(C)C)cc4)c(OCCOC(=O)C(C)c4ccc(CC(C)C)cc4)cc23)c1
InChIKey: HDWFBAWCLYAYAQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of Ovine COX-1 preincubated for 15 mins by fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 741.93, ALogP 9.2, HBA 9, HBD 1, PSA 108.87, QED 0.05
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OCCOC(=O)CC4=C(C)/C(=C/c5ccc([S+](C)[O-])cc5)c5ccc(F)cc54)c(OCCOC(=O)CC4=C(C)/C(=C/c5ccc([S+](C)[O-])cc5)c5ccc(F)cc54)cc23)c1
InChIKey: PALXYTXSYLZDRR-AGTSVBGFSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of Ovine COX-1 preincubated for 15 mins by fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1042.19
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OCCOC(=O)C(C)c4ccc5cc(OC)ccc5c4)c(OCCOC(=O)C(C)c4ccc5cc(OC)ccc5c4)cc23)c1
InChIKey: YCEASOSKIXBBAN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of Ovine COX-1 preincubated for 15 mins by fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 789.88, ALogP 9.13, HBA 11, HBD 1, PSA 127.33, QED 0.06
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OCCOC(=O)Cc4c(C)n(C(=O)c5ccc(Cl)cc5)c5ccc(OC)cc45)c(OCCOC(=O)Cc4c(C)n(C(=O)c5ccc(Cl)cc5)c5ccc(OC)cc45)cc23)c1
InChIKey: QZCVZUVEJDKHSK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of Ovine COX-1 preincubated for 15 mins by fluorescence analysis
Measurement: IC50 = 31380 nM (pChEMBL 4.5)
Descriptors: MW 1044.94
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OCCOC(=O)c4ccc(C(=O)Nc5ccc6c(c5)C(C)(C)CCC6(C)C)cc4)c(OCCOC(=O)c4ccc(C(=O)Nc5ccc6c(c5)C(C)(C)CCC6(C)C)cc4)cc23)c1
InChIKey: WEKYWBJZVNOZDL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of Ovine COX-1 preincubated for 15 mins by fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1032.25
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OCCO)c(OCCOC)cc23)c1
InChIKey: MTLKTHNRZJKPRP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of Ovine COX-1 preincubated for 15 mins by fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.42, ALogP 2.75, HBA 7, HBD 2, PSA 85.73, QED 0.44
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(C)=O)C(N)=O
InChIKey: LBRNBFQAWUARFQ-XRCQHSSCSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Inhibition of STAT6 (unknown origin) expressed in Escherichia coli using FAM-Ala-pTyr-Lys-ProPhe-Gln-Asp-Leu-Ile-NH2 as substrate by fluorescence polarization assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 1144.23
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: XUKZDNQEPDTCLX-PEAOEFARSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Inhibition of STAT6 (unknown origin) expressed in Escherichia coli using FAM-Ala-pTyr-Lys-ProPhe-Gln-Asp-Leu-Ile-NH2 as substrate by fluorescence polarization assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 1031.07
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: YGKMNHADSPVSAS-JNRWAQIZSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Inhibition of STAT6 (unknown origin) expressed in Escherichia coli using FAM-Ala-pTyr-Lys-ProPhe-Gln-Asp-Leu-Ile-NH2 as substrate by fluorescence polarization assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 917.91, ALogP -2.27, HBA 12, HBD 11, PSA 382.07, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: DWGUFBIRLFVZMY-IIZANFQQSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Inhibition of STAT6 (unknown origin) expressed in Escherichia coli using FAM-Ala-pTyr-Lys-ProPhe-Gln-Asp-Leu-Ile-NH2 as substrate by fluorescence polarization assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 802.82, ALogP -1.23, HBA 10, HBD 9, PSA 315.67, QED 0.05
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: VGBQTDQLVKPVIO-FWEHEUNISA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Inhibition of STAT6 (unknown origin) expressed in Escherichia coli using FAM-Ala-pTyr-Lys-ProPhe-Gln-Asp-Leu-Ile-NH2 as substrate by fluorescence polarization assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 674.69, ALogP 0.02, HBA 8, HBD 7, PSA 243.48, QED 0.09
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: RYDNKPVXWYNDSH-FHWLQOOXSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Inhibition of STAT6 (unknown origin) expressed in Escherichia coli using FAM-Ala-pTyr-Lys-ProPhe-Gln-Asp-Leu-Ile-NH2 as substrate by fluorescence polarization assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 527.52, ALogP -0.7, HBA 7, HBD 6, PSA 214.38, QED 0.14
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)(C)C
InChIKey: KUCZQVWJUJPZGC-ASDGIDEWSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Inhibition of STAT6 (unknown origin) expressed in Escherichia coli using FAM-Ala-pTyr-Lys-ProPhe-Gln-Asp-Leu-Ile-NH2 as substrate by fluorescence polarization assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 659.68, ALogP 0.94, HBA 7, HBD 6, PSA 217.46, QED 0.17
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: JISIEEAXVGEJMO-FWEHEUNISA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Inhibition of STAT6 (unknown origin) expressed in Escherichia coli using FAM-Ala-pTyr-Lys-ProPhe-Gln-Asp-Leu-Ile-NH2 as substrate by fluorescence polarization assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 659.68, ALogP 1.08, HBA 7, HBD 6, PSA 217.46, QED 0.14
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: CMVUIRHMTVLTIT-NSXWQBIQSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Inhibition of STAT6 (unknown origin) expressed in Escherichia coli using FAM-Ala-pTyr-Lys-ProPhe-Gln-Asp-Leu-Ile-NH2 as substrate by fluorescence polarization assay
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 617.6, ALogP -0.09, HBA 7, HBD 6, PSA 217.46, QED 0.17
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)CCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: IYHOZTQNMOPYQJ-YRCZKMHPSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Inhibition of STAT6 (unknown origin) expressed in Escherichia coli using FAM-Ala-pTyr-Lys-ProPhe-Gln-Asp-Leu-Ile-NH2 as substrate by fluorescence polarization assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 764.82, ALogP 1.64, HBA 8, HBD 7, PSA 243.48, QED 0.06
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: AKFBTNPRQQHLIY-YDPTYEFTSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Inhibition of STAT6 (unknown origin) expressed in Escherichia coli using FAM-Ala-pTyr-Lys-ProPhe-Gln-Asp-Leu-Ile-NH2 as substrate by fluorescence polarization assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 750.79, ALogP 1.25, HBA 8, HBD 7, PSA 243.48, QED 0.07
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: AIUBFPYLTHHRJW-ORYMTKCHSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Inhibition of STAT6 (unknown origin) expressed in Escherichia coli using FAM-Ala-pTyr-Lys-ProPhe-Gln-Asp-Leu-Ile-NH2 as substrate by fluorescence polarization assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 736.76, ALogP 1.32, HBA 8, HBD 7, PSA 243.48, QED 0.07
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)/C=C/c1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: RFVBYQQWMIHGDR-RHYSZZMWSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Inhibition of STAT6 (unknown origin) expressed in Escherichia coli using FAM-Ala-pTyr-Lys-ProPhe-Gln-Asp-Leu-Ile-NH2 as substrate by fluorescence polarization assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 762.8, ALogP 1.72, HBA 8, HBD 7, PSA 243.48, QED 0.05
Compound (SMILES): NCCCC[C@H](NC(=O)/C=C/c1ccc(OP(=O)(O)O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: RTEHRUHWAUMTSA-VRCDLBISSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Inhibition of STAT6 (unknown origin) expressed in Escherichia coli using FAM-Ala-pTyr-Lys-ProPhe-Gln-Asp-Leu-Ile-NH2 as substrate by fluorescence polarization assay
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 615.62, ALogP 0.99, HBA 7, HBD 6, PSA 214.38, QED 0.1
Compound (SMILES): NCCCC[C@H](NC(=O)c1cc2cc(OP(=O)(O)O)ccc2[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NLKJWFQOVLIRCI-LSQMVHIFSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Inhibition of STAT6 (unknown origin) expressed in Escherichia coli using FAM-Ala-pTyr-Lys-ProPhe-Gln-Asp-Leu-Ile-NH2 as substrate by fluorescence polarization assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 628.62, ALogP 1.07, HBA 7, HBD 7, PSA 230.17, QED 0.1
Compound (SMILES): NCCCC[C@H](NC(=O)c1cc2cc(OP(=O)(O)O)ccc2o1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: VHSYDPKYOYFBKB-VABKMULXSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Inhibition of STAT6 (unknown origin) expressed in Escherichia coli using FAM-Ala-pTyr-Lys-ProPhe-Gln-Asp-Leu-Ile-NH2 as substrate by fluorescence polarization assay
Measurement: IC50 = 89600 nM (pChEMBL 4.050000190734863)
Descriptors: MW 629.61, ALogP 1.34, HBA 8, HBD 6, PSA 227.52, QED 0.11
Compound (SMILES): CC(C)(C)[C@H](NC(=O)c1cc2cc(OP(=O)(O)O)ccc2[nH]1)C(=O)N1CCC[C@H]1C(=O)N(c1ccccc1)c1ccc(I)cc1
InChIKey: UCSKSCSHGDMVNZ-WUFINQPMSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Inhibition of STAT6 (unknown origin) expressed in Escherichia coli using FAM-Ala-pTyr-Lys-ProPhe-Gln-Asp-Leu-Ile-NH2 as substrate by fluorescence polarization assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 744.52, ALogP 5.74, HBA 5, HBD 4, PSA 152.27, QED 0.13
Compound (SMILES): CC(C)(C)[C@H](NC(=O)/C=C/c1ccc(OP(=O)(O)O)cc1)C(=O)N1CCC[C@H]1C(=O)N(c1ccccc1)c1ccc(I)cc1
InChIKey: BKWLAOMTDOHPQG-WTUSEGCYSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Inhibition of STAT6 (unknown origin) expressed in Escherichia coli using FAM-Ala-pTyr-Lys-ProPhe-Gln-Asp-Leu-Ile-NH2 as substrate by fluorescence polarization assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 731.52, ALogP 5.66, HBA 5, HBD 3, PSA 136.48, QED 0.15
Compound (SMILES): CC(C)(C)[C@H](NC(=O)/C=C/c1ccc(OP(=O)(O)O)cc1)C(=O)N1CCC[C@H]1C(=O)N(c1ccccc1)c1ccccc1
InChIKey: LLECSUPFHJDQOT-HHLQVLJVSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Inhibition of STAT6 (unknown origin) expressed in Escherichia coli using FAM-Ala-pTyr-Lys-ProPhe-Gln-Asp-Leu-Ile-NH2 as substrate by fluorescence polarization assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 605.63, ALogP 5.06, HBA 5, HBD 3, PSA 136.48, QED 0.23
Compound (SMILES): CN(C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)/C=C/c1ccc(OP(=O)(O)O)cc1)C(C)(C)C)c1ccccc1
InChIKey: PWSWZVIGSPCUEW-IGSLSKDWSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Inhibition of STAT6 (unknown origin) expressed in Escherichia coli using FAM-Ala-pTyr-Lys-ProPhe-Gln-Asp-Leu-Ile-NH2 as substrate by fluorescence polarization assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 543.56, ALogP 3.36, HBA 5, HBD 3, PSA 136.48, QED 0.34
Compound (SMILES): CC(C)(C)[C@H](NC(=O)/C=C/c1ccc(OP(=O)(O)O)cc1)C(=O)N1CCC[C@H]1C(=O)Nc1ccccc1
InChIKey: OVUWEWSYCUHDLK-NKLAVGJLSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Inhibition of STAT6 (unknown origin) expressed in Escherichia coli using FAM-Ala-pTyr-Lys-ProPhe-Gln-Asp-Leu-Ile-NH2 as substrate by fluorescence polarization assay
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 529.53, ALogP 3.33, HBA 5, HBD 4, PSA 145.27, QED 0.3
Compound (SMILES): C/C(=C\C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N(c1ccccc1)c1ccc(I)cc1)C(C)(C)C)c1ccc(OP(=O)(O)O)cc1
InChIKey: CGLGRSOJPUXNFA-YVXBOAIISA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Inhibition of STAT6 (unknown origin) expressed in Escherichia coli using FAM-Ala-pTyr-Lys-ProPhe-Gln-Asp-Leu-Ile-NH2 as substrate by fluorescence polarization assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 745.55, ALogP 6.05, HBA 5, HBD 3, PSA 136.48, QED 0.14
Compound (SMILES): C/C(=C\C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N(c1ccccc1)c1ccccc1)C(C)(C)C)c1ccc(OP(=O)(O)O)cc1
InChIKey: LDNMQXXIHRIOHU-BXHNXDPTSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Inhibition of STAT6 (unknown origin) expressed in Escherichia coli using FAM-Ala-pTyr-Lys-ProPhe-Gln-Asp-Leu-Ile-NH2 as substrate by fluorescence polarization assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 619.66, ALogP 5.45, HBA 5, HBD 3, PSA 136.48, QED 0.21
Compound (SMILES): C/C(=C\C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N(C)c1ccccc1)C(C)(C)C)c1ccc(OP(=O)(O)O)cc1
InChIKey: BGSGPAUYFLVYJC-KKFGHHHRSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Inhibition of STAT6 (unknown origin) expressed in Escherichia coli using FAM-Ala-pTyr-Lys-ProPhe-Gln-Asp-Leu-Ile-NH2 as substrate by fluorescence polarization assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 557.58, ALogP 3.75, HBA 5, HBD 3, PSA 136.48, QED 0.33
Compound (SMILES): C/C(=C\C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccccc1)C(C)(C)C)c1ccc(OP(=O)(O)O)cc1
InChIKey: XLUYATQIIBOISD-CUYHVFDWSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Inhibition of STAT6 (unknown origin) expressed in Escherichia coli using FAM-Ala-pTyr-Lys-ProPhe-Gln-Asp-Leu-Ile-NH2 as substrate by fluorescence polarization assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 543.56, ALogP 3.72, HBA 5, HBD 4, PSA 145.27, QED 0.29
Compound (SMILES): C/C(=C\C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccccc1)C(C)(C)C)c1ccc(OP(=O)(O)O)cc1
InChIKey: HCWRVMICZIZBKT-QJOZTHNQSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Inhibition of STAT6 (unknown origin) expressed in Escherichia coli using FAM-Ala-pTyr-Lys-ProPhe-Gln-Asp-Leu-Ile-NH2 as substrate by fluorescence polarization assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 557.58, ALogP 3.4, HBA 5, HBD 4, PSA 145.27, QED 0.27
Compound (SMILES): C/C(=C\C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCCc1ccccc1)C(C)(C)C)c1ccc(OP(=O)(O)O)cc1
InChIKey: OVNKLMCQUZUWMO-ONSVQCJVSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Inhibition of STAT6 (unknown origin) expressed in Escherichia coli using FAM-Ala-pTyr-Lys-ProPhe-Gln-Asp-Leu-Ile-NH2 as substrate by fluorescence polarization assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 571.61, ALogP 3.44, HBA 5, HBD 4, PSA 145.27, QED 0.25
Compound (SMILES): C/C(=C\C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N(C)C1CCCCC1)C(C)(C)C)c1ccc(OP(=O)(O)O)cc1
InChIKey: YAYOHTRQWPLZQR-KKFGHHHRSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Inhibition of STAT6 (unknown origin) expressed in Escherichia coli using FAM-Ala-pTyr-Lys-ProPhe-Gln-Asp-Leu-Ile-NH2 as substrate by fluorescence polarization assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 563.63, ALogP 3.87, HBA 5, HBD 3, PSA 136.48, QED 0.32