lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CNC(C)(C)c2ccccc2)cc(N2CCCCS2(=O)=O)c1
InChIKey: JLRFZVQEXTVJHE-HEVIKAOCSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibition of Plasmodium falciparum plasmepsin-1 using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins by FRET assay
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 662.9, ALogP 5.11, HBA 6, HBD 3, PSA 119.05, QED 0.21
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)c2cccc(OC)c2)cc(N2CCCCC2)c1
InChIKey: YKGWCOPGFKGNGN-MPQUPPDSSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibition of Plasmodium falciparum plasmepsin-1 using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins by FRET assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 642.89, ALogP 6.17, HBA 6, HBD 3, PSA 94.14, QED 0.17
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)c2cccc(O)c2)cc(N2CCCCC2)c1
InChIKey: QLWRZHKNVAZNJS-OIDHKYIRSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibition of Plasmodium falciparum plasmepsin-1 using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins by FRET assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 628.86, ALogP 5.87, HBA 6, HBD 4, PSA 105.14, QED 0.17
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)c2ccccc2)cc(N2CCCCC2)c1
InChIKey: IOLYFAMYPGEJGD-OIDHKYIRSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibition of Plasmodium falciparum plasmepsin-1 using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins by FRET assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 612.86, ALogP 6.17, HBA 5, HBD 3, PSA 84.91, QED 0.19
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)c2ccccn2)cc(N2CCCCC2)c1
InChIKey: CSWMOEBFXLXGOK-JHOUSYSJSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibition of Plasmodium falciparum plasmepsin-1 using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins by FRET assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 613.85, ALogP 5.56, HBA 6, HBD 3, PSA 97.8, QED 0.21
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)c2cccnc2)cc(N2CCCCC2)c1
InChIKey: FAIVGEWDQVKBIM-SZAHLOSFSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibition of Plasmodium falciparum plasmepsin-1 using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins by FRET assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 613.85, ALogP 5.56, HBA 6, HBD 3, PSA 97.8, QED 0.21
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)c2ccncc2)cc(N2CCCCC2)c1
InChIKey: FJXRVRLWZPEISE-SZAHLOSFSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibition of Plasmodium falciparum plasmepsin-1 using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins by FRET assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 613.85, ALogP 5.56, HBA 6, HBD 3, PSA 97.8, QED 0.21
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)c2cncc(OC)c2)cc(N2CCCCC2)c1
InChIKey: IFEVIPCVAOYWRW-OIDHKYIRSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibition of Plasmodium falciparum plasmepsin-1 using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins by FRET assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 643.87, ALogP 5.57, HBA 7, HBD 3, PSA 107.03, QED 0.19
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2(c3cccc(OC)c3)CC2)cc(N2CCCCC2)c1
InChIKey: MAFOHSLQJYIBJW-MPQUPPDSSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibition of Plasmodium falciparum plasmepsin-1 using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins by FRET assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 640.87, ALogP 5.93, HBA 6, HBD 3, PSA 94.14, QED 0.18
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(OC)c2)cc(N2CCCCC2)c1
InChIKey: XPVCGKNSJZHXQJ-OIDHKYIRSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibition of Plasmodium falciparum plasmepsin-1 using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins by FRET assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 614.83, ALogP 5.44, HBA 6, HBD 3, PSA 94.14, QED 0.2
Compound (SMILES): CCCNC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)c2cccc(OC)c2)cc(N2CCCCC2)c1
InChIKey: ZMZTYRZAAPSDOQ-JHOUSYSJSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibition of Plasmodium falciparum plasmepsin-1 using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins by FRET assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 600.8, ALogP 5.05, HBA 6, HBD 4, PSA 102.93, QED 0.21
Compound (SMILES): COc1cccc(C(C)(C)NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C(=O)N3CCCC3)cc(N3CCCCC3)c2)c1
InChIKey: SDAMMIZBZDXUIC-SZAHLOSFSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibition of Plasmodium falciparum plasmepsin-1 using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins by FRET assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 612.81, ALogP 5.15, HBA 6, HBD 3, PSA 94.14, QED 0.26
Compound (SMILES): COc1cccc(C(C)(C)NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C(N)=O)cc(N3CCCCC3)c2)c1
InChIKey: XVMGFGDLZKOSLZ-XZWHSSHBSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibition of Plasmodium falciparum plasmepsin-1 using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins by FRET assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 558.72, ALogP 4.01, HBA 6, HBD 4, PSA 116.92, QED 0.27
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)c2cccc(OC)c2)cc(C2CCCCC2)c1
InChIKey: NZOULCSUVJIIAU-PQQNNWGCSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibition of Plasmodium falciparum plasmepsin-1 using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins by FRET assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 641.9, ALogP 7.23, HBA 5, HBD 3, PSA 90.9, QED 0.15
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)c2cccc(OC)c2)cc(N2CCCC2)c1
InChIKey: CSSCEUVVFOFENA-OIDHKYIRSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibition of Plasmodium falciparum plasmepsin-1 using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins by FRET assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 628.86, ALogP 5.78, HBA 6, HBD 3, PSA 94.14, QED 0.19
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)c2cccc(OC)c2)cc(-c2ccccc2)c1
InChIKey: NPGNLTIRWHMQHI-PQQNNWGCSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibition of Plasmodium falciparum plasmepsin-1 using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins by FRET assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 635.85, ALogP 6.85, HBA 5, HBD 3, PSA 90.9, QED 0.13
Compound (SMILES): COc1ccc(F)c(-c2ccc(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)cc2CC(C)(C)C)c1
InChIKey: CHAYQWDKVTTZAL-MHZLTWQESA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin) expressed in CHO cells assessed as luminescence for 20 seconds interval by aequorin assay in presence of 0.01% human serum albumin
Measurement: EC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 490.62, ALogP 7.64, HBA 3, HBD 1, PSA 55.76, QED 0.32
Compound (SMILES): COc1cc(-c2ccc(COc3cccc([C@@H](CC(=O)O)C4CC4)c3F)cc2[C@@H]2CCCC2(C)C)c(F)cn1
InChIKey: QTLYCLHWIIYSLV-OZXSUGGESA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin) expressed in CHO cells assessed as luminescence for 20 seconds interval by aequorin assay in presence of 0.01% human serum albumin
Measurement: EC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 535.63, ALogP 7.88, HBA 4, HBD 1, PSA 68.65, QED 0.29
Compound (SMILES): COc1cc(-c2ccc(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)cc2[C@@H]2CCCC2(C)C)c(F)cn1
InChIKey: NZECYZFXTKPOEI-LSYYVWMOSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin) expressed in CHO cells assessed as luminescence for 20 seconds interval by aequorin assay in presence of 0.01% human serum albumin
Measurement: EC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 517.64, ALogP 7.74, HBA 4, HBD 1, PSA 68.65, QED 0.3
Compound (SMILES): COc1ccc(F)c(-c2ccc(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)cc2[C@@H]2CCCC2(C)C)c1
InChIKey: NMINURRSCCQGKI-FIBWVYCGSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin) expressed in CHO cells assessed as luminescence for 20 seconds interval by aequorin assay in presence of 0.01% human serum albumin
Measurement: EC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 516.65, ALogP 8.34, HBA 3, HBD 1, PSA 55.76, QED 0.29
Compound (SMILES): COc1cc(-c2ccc(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)cc2C2=CCCC2(C)C)c(F)cn1
InChIKey: WKUZESQGYMHPHJ-VWLOTQADSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin) expressed in CHO cells assessed as luminescence for 20 seconds interval by aequorin assay in presence of 0.01% human serum albumin
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 515.63, ALogP 7.65, HBA 4, HBD 1, PSA 68.65, QED 0.3
Compound (SMILES): CCC[C@H](CC(=O)O)c1cccc(OCc2ccc(-c3cncc(OC)c3)c(C(C)(C)C)c2)c1
InChIKey: SLTRBEQNZSGFTF-OAQYLSRUSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin) expressed in CHO cells assessed as luminescence for 20 seconds interval by aequorin assay in presence of 0.01% human serum albumin
Measurement: EC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 461.6, ALogP 6.99, HBA 4, HBD 1, PSA 68.65, QED 0.35
Compound (SMILES): CCOC(=O)NC[C@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)N/C(C)=C\C(=O)c1ccc(C(F)(F)F)cc1
InChIKey: UEPVEQWUZJXOKB-DYQICHDWSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Antagonist activity at human PPAR-alpha
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 635.68, ALogP 7.32, HBA 7, HBD 2, PSA 102.69, QED 0.11
Compound (SMILES): CCn1c(CCCc2ccc(OC(C)(C)C(=O)NS(=O)(=O)c3ccccc3)cc2)nn(Cc2ccc(C(C)(C)C)cc2)c1=O
InChIKey: AIRBVWFEAYREHQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Antagonist activity at human PPAR-alpha
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 618.8, ALogP 5.25, HBA 8, HBD 1, PSA 112.29, QED 0.23
Compound (SMILES): CCn1c(CCCc2ccc(OC(C)(C)C(=O)NS(=O)(=O)c3ccc(C)cc3)cc2)nn(Cc2ccc(C(C)(C)C)cc2)c1=O
InChIKey: OBVXQYHYKVZGEN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Antagonist activity at human PPAR-alpha assessed as inhibition of GW7647-induced effect after overnight incubation by cell-based luciferase reporter gene assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 632.83, ALogP 5.56, HBA 8, HBD 1, PSA 112.29, QED 0.22
Compound (SMILES): CCn1c(CCCc2ccc(OC(C)(C)C(=O)NS(=O)(=O)c3ccc(C(C)C)cc3)cc2)nn(Cc2ccc(C(C)(C)C)cc2)c1=O
InChIKey: PDUADWDQQOEDHO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Antagonist activity at human PPAR-alpha assessed as inhibition of GW7647-induced effect after overnight incubation by cell-based luciferase reporter gene assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 660.88, ALogP 6.37, HBA 8, HBD 1, PSA 112.29, QED 0.18
Compound (SMILES): CCn1c(CCCc2ccc(OC(C)(C)C(=O)NS(=O)(=O)c3ccc(C(F)(F)F)cc3)cc2)nn(Cc2ccc(C(C)(C)C)cc2)c1=O
InChIKey: QJWGJOJFVSEYRF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Antagonist activity at human PPAR-alpha assessed as inhibition of GW7647-induced effect after overnight incubation by cell-based luciferase reporter gene assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 686.8, ALogP 6.27, HBA 8, HBD 1, PSA 112.29, QED 0.19
Compound (SMILES): CCn1c(CCCc2ccc(OC(C)(C)C(=O)NS(=O)(=O)c3cccnc3)cc2)nn(Cc2ccc(C(C)(C)C)cc2)c1=O
InChIKey: BUINYIYQTHMKAV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Antagonist activity at human PPAR-alpha assessed as inhibition of GW7647-induced effect after overnight incubation by cell-based luciferase reporter gene assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 619.79, ALogP 4.64, HBA 9, HBD 1, PSA 125.18, QED 0.24
Compound (SMILES): CCn1c(CCCc2ccc(OC(C)(C)C(=O)NS(=O)(=O)C3CCCCC3)cc2)nn(Cc2ccc(C(C)(C)C)cc2)c1=O
InChIKey: MBNCHMJDORETJF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Antagonist activity at human PPAR-alpha assessed as inhibition of GW7647-induced effect after overnight incubation by cell-based luciferase reporter gene assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 624.85, ALogP 5.52, HBA 8, HBD 1, PSA 112.29, QED 0.28
Compound (SMILES): CCn1c(CCCc2ccc(OC(C)(C)C(=O)NS(=O)(=O)C3CCCC3)cc2)nn(Cc2ccc(C(C)(C)C)cc2)c1=O
InChIKey: LTXBOIQWSBBUNC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Antagonist activity at human PPAR-alpha assessed as inhibition of GW7647-induced effect after overnight incubation by cell-based luciferase reporter gene assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 610.82, ALogP 5.13, HBA 8, HBD 1, PSA 112.29, QED 0.3
Compound (SMILES): CCn1c(CCCc2ccc(OC(C)(C)C(=O)NS(=O)(=O)C3CC3)cc2)nn(Cc2ccc(C(C)(C)C)cc2)c1=O
InChIKey: JJXHZHWDVQKJBT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Antagonist activity at human PPAR-alpha assessed as inhibition of GW7647-induced effect after overnight incubation by cell-based luciferase reporter gene assay
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 582.77, ALogP 4.35, HBA 8, HBD 1, PSA 112.29, QED 0.34
Compound (SMILES): CCn1c(CCCc2ccc(OC(C)(C)C(=O)NS(=O)(=O)c3ccoc3)cc2)nn(Cc2ccc(C(C)(C)C)cc2)c1=O
InChIKey: CGTLMMSNNBXURR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Antagonist activity at human PPAR-alpha assessed as inhibition of GW7647-induced effect after overnight incubation by cell-based luciferase reporter gene assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 608.76, ALogP 4.84, HBA 9, HBD 1, PSA 125.43, QED 0.24
Compound (SMILES): CCn1c(CCCc2ccc(OC(C)(C)C(=O)NS(=O)(=O)C3=CCOC=C3)cc2)nn(Cc2ccc(C(C)(C)C)cc2)c1=O
InChIKey: MSOHWINIJSTKBO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Antagonist activity at human PPAR-alpha assessed as inhibition of GW7647-induced effect after overnight incubation by cell-based luciferase reporter gene assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 622.79, ALogP 4.62, HBA 9, HBD 1, PSA 121.52, QED 0.31
Compound (SMILES): CCn1c(CCCc2ccc(CC(C)(C)C(=O)NS(=O)(=O)c3ccccc3)cc2)nn(Cc2ccc(C(C)(C)C)cc2)c1=O
InChIKey: HGHXNOSWGNNYLO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Antagonist activity at human PPAR-alpha assessed as inhibition of GW7647-induced effect after overnight incubation by cell-based luciferase reporter gene assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 616.83, ALogP 5.66, HBA 7, HBD 1, PSA 103.06, QED 0.22
Compound (SMILES): CCn1c(CCCc2ccc(-c3cccc(NS(=O)(=O)c4ccccc4)c3)cc2)nn(Cc2ccc(C(C)(C)C)cc2)c1=O
InChIKey: ZYAPXPBOUNZXIZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Antagonist activity at human PPAR-alpha assessed as inhibition of GW7647-induced effect after overnight incubation by cell-based luciferase reporter gene assay
Measurement: IC50 = 386 nM (pChEMBL 6.409999847412109)
Descriptors: MW 608.81, ALogP 7.05, HBA 6, HBD 1, PSA 85.99, QED 0.17
Compound (SMILES): CCn1c(CCCc2ccc(-c3ccc(NS(=O)(=O)c4ccccc4)cc3)cc2)nn(Cc2ccc(C(C)(C)C)cc2)c1=O
InChIKey: FCIVGWFSXSZTNG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Antagonist activity at human PPAR-alpha assessed as inhibition of GW7647-induced effect after overnight incubation by cell-based luciferase reporter gene assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 608.81, ALogP 7.05, HBA 6, HBD 1, PSA 85.99, QED 0.17
Compound (SMILES): CCn1c(CCCc2ccc(-c3ccc(NS(=O)(=O)c4ccccc4)cn3)cc2)nn(Cc2ccc(C(C)(C)C)cc2)c1=O
InChIKey: IRSFLNXJVJKMDT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPAR-alpha
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 609.8, ALogP 6.45, HBA 7, HBD 1, PSA 98.88, QED 0.19
Compound (SMILES): CCn1c(CCCc2ccc(-c3ccc(NS(=O)(=O)c4ccccc4)nc3)cc2)nn(Cc2ccc(C(C)(C)C)cc2)c1=O
InChIKey: VCNWUXCYLQFCAQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Antagonist activity at human PPAR-alpha assessed as inhibition of GW7647-induced effect after overnight incubation by cell-based luciferase reporter gene assay
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 609.8, ALogP 6.45, HBA 7, HBD 1, PSA 98.88, QED 0.19
Compound (SMILES): CCn1c(CCCc2ccc(-c3ccc(NS(C)(=O)=O)cn3)cc2)nn(Cc2ccc(C(C)(C)C)cc2)c1=O
InChIKey: IAYFAURTGIDEKU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Antagonist activity at human PPAR-alpha assessed as inhibition of GW7647-induced effect after overnight incubation by cell-based luciferase reporter gene assay
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 547.73, ALogP 5.02, HBA 7, HBD 1, PSA 98.88, QED 0.3
Compound (SMILES): CCn1c(CCCc2ccc(-c3ccc(NS(=O)(=O)Cc4ccccc4)cc3)cc2)nn(Cc2ccc(C(C)(C)C)cc2)c1=O
InChIKey: VOJWJOYDGPGXSW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Antagonist activity at human PPAR-alpha assessed as inhibition of GW7647-induced effect after overnight incubation by cell-based luciferase reporter gene assay
Measurement: IC50 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 622.84, ALogP 7.19, HBA 6, HBD 1, PSA 85.99, QED 0.16
Compound (SMILES): CCn1c(CCCc2ccc(-c3ccc(NS(=O)(=O)c4ccc(-c5ccc(OC)cc5)cc4)cc3)cc2)nn(Cc2ccc(C(C)(C)C)cc2)c1=O
InChIKey: LRJPHECSAGPJKE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Antagonist activity at human PPAR-alpha assessed as inhibition of GW7647-induced effect after overnight incubation by cell-based luciferase reporter gene assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 714.93, ALogP 8.73, HBA 7, HBD 1, PSA 95.22, QED 0.13
Compound (SMILES): CCn1c(CCCc2ccc(-c3ncc(NS(=O)(=O)c4ccccc4)cn3)cc2)nn(Cc2ccc(C(C)(C)C)cc2)c1=O
InChIKey: WBTMYBFIWRXGJB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Antagonist activity at human PPAR-alpha assessed as inhibition of GW7647-induced effect after overnight incubation by cell-based luciferase reporter gene assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 610.78, ALogP 5.84, HBA 8, HBD 1, PSA 111.77, QED 0.2
Compound (SMILES): CCn1c(CCCc2ccc(-c3cnc(NS(=O)(=O)c4ccccc4)cn3)cc2)nn(Cc2ccc(C(C)(C)C)cc2)c1=O
InChIKey: NJMGWTOEIOWPNY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Antagonist activity at human PPAR-alpha assessed as inhibition of GW7647-induced effect after overnight incubation by cell-based luciferase reporter gene assay
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 610.78, ALogP 5.84, HBA 8, HBD 1, PSA 111.77, QED 0.2
Compound (SMILES): CC1CCC/C1=N\Nc1nc(-c2ccc(F)cc2)cs1
InChIKey: VGYQIDKCBCEMFZ-QGOAFFKASA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus-infected BTI-TN-5B1-4 cell microsomes assessed as decrease in H2O2 production using p-tyramine as substrate preincubated for 15 mins by Amplex Red reagent based fluorimetric method
Measurement: IC50 = 4580 nM (pChEMBL 5.340000152587891)
Descriptors: MW 289.38, ALogP 4.54, HBA 4, HBD 1, PSA 37.28, QED 0.84
Compound (SMILES): CC1CCC/C1=N\Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1
InChIKey: PDYXKDJORCGTSQ-GHRIWEEISA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus-infected BTI-TN-5B1-4 cell microsomes assessed as decrease in H2O2 production using p-tyramine as substrate preincubated for 15 mins by Amplex Red reagent based fluorimetric method
Measurement: IC50 = 8.31 nM (pChEMBL 8.079999923706055)
Descriptors: MW 316.39, ALogP 4.31, HBA 6, HBD 1, PSA 80.42, QED 0.67
Compound (SMILES): CC1CCC/C1=N\Nc1nc(-c2ccc(C#N)cc2)cs1
InChIKey: IXMBXZZMYSROPM-XMHGGMMESA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus-infected BTI-TN-5B1-4 cell microsomes assessed as decrease in H2O2 production using p-tyramine as substrate preincubated for 15 mins by Amplex Red reagent based fluorimetric method
Measurement: IC50 = 4310 nM (pChEMBL 5.369999885559082)
Descriptors: MW 296.4, ALogP 4.27, HBA 5, HBD 1, PSA 61.07, QED 0.86
Compound (SMILES): CC1CCC/C1=N\Nc1nc(-c2ccc(F)cc2F)cs1
InChIKey: CPBAMVKPHQLLQK-CPNJWEJPSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus-infected BTI-TN-5B1-4 cell microsomes assessed as decrease in H2O2 production using p-tyramine as substrate preincubated for 15 mins by Amplex Red reagent based fluorimetric method
Measurement: IC50 = 6.16 nM (pChEMBL 8.210000038146973)
Descriptors: MW 307.37, ALogP 4.68, HBA 4, HBD 1, PSA 37.28, QED 0.84
Compound (SMILES): CC1CC/C(=N\Nc2nc(-c3ccc(F)cc3)cs2)C1
InChIKey: QVGAOOGWNRTQLQ-QGOAFFKASA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus-infected BTI-TN-5B1-4 cell microsomes assessed as decrease in H2O2 production using p-tyramine as substrate preincubated for 15 mins by Amplex Red reagent based fluorimetric method
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 289.38, ALogP 4.54, HBA 4, HBD 1, PSA 37.28, QED 0.84
Compound (SMILES): CC1CC/C(=N\Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)C1
InChIKey: TZGMJDZQJNZCNM-SFQUDFHCSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus-infected BTI-TN-5B1-4 cell microsomes assessed as decrease in H2O2 production using p-tyramine as substrate preincubated for 15 mins by Amplex Red reagent based fluorimetric method
Measurement: IC50 = 375.71 nM (pChEMBL 6.420000076293945)
Descriptors: MW 316.39, ALogP 4.31, HBA 6, HBD 1, PSA 80.42, QED 0.67
Compound (SMILES): CC1CC/C(=N\Nc2nc(-c3ccc(C#N)cc3)cs2)C1
InChIKey: CWXSKBDUPSQAGF-XMHGGMMESA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus-infected BTI-TN-5B1-4 cell microsomes assessed as decrease in H2O2 production using p-tyramine as substrate preincubated for 15 mins by Amplex Red reagent based fluorimetric method
Measurement: IC50 = 11090 nM (pChEMBL 4.960000038146973)
Descriptors: MW 296.4, ALogP 4.27, HBA 5, HBD 1, PSA 61.07, QED 0.86
Compound (SMILES): CC1CC/C(=N\Nc2nc(-c3ccc(F)cc3F)cs2)C1
InChIKey: PJWFRUUGFPZZBB-YBFXNURJSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus-infected BTI-TN-5B1-4 cell microsomes assessed as decrease in H2O2 production using p-tyramine as substrate preincubated for 15 mins by Amplex Red reagent based fluorimetric method
Measurement: IC50 = 9.34 nM (pChEMBL 8.029999732971191)
Descriptors: MW 307.37, ALogP 4.68, HBA 4, HBD 1, PSA 37.28, QED 0.84
Compound (SMILES): C[C@@H]1CC/C(=N\Nc2nc(-c3ccc(F)cc3F)cs2)C1
InChIKey: PJWFRUUGFPZZBB-KRLZGKIESA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus-infected BTI-TN-5B1-4 cell microsomes assessed as decrease in H2O2 production using p-tyramine as substrate preincubated for 15 mins by Amplex Red reagent based fluorimetric method
Measurement: IC50 = 5.06 nM (pChEMBL 8.300000190734863)
Descriptors: MW 307.37, ALogP 4.68, HBA 4, HBD 1, PSA 37.28, QED 0.84
Compound (SMILES): C[C@@H]1CC/C(=N/Nc2nc(-c3ccc(F)cc3F)cs2)C1
InChIKey: PJWFRUUGFPZZBB-DAPYGLKOSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus-infected BTI-TN-5B1-4 cell microsomes assessed as decrease in H2O2 production using p-tyramine as substrate preincubated for 15 mins by Amplex Red reagent based fluorimetric method
Measurement: IC50 = 2.91 nM (pChEMBL 8.539999961853027)
Descriptors: MW 307.37, ALogP 4.68, HBA 4, HBD 1, PSA 37.28, QED 0.84
Compound (SMILES): CC(C)(C)c1ccc(CNc2ccc(C(=O)O)cc2)cc1
InChIKey: VWPUKTRCHMPKBI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2-catalyzed CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 184.5 nM (pChEMBL 6.730000019073486)
Descriptors: MW 283.37, ALogP 4.29, HBA 2, HBD 2, PSA 49.33, QED 0.88
Compound (SMILES): O=C(O)c1ccc(NCc2ccc(O)cc2)cc1
InChIKey: ABOZOVLZZKZISE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2-catalyzed CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 200.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 243.26, ALogP 2.7, HBA 3, HBD 3, PSA 69.56, QED 0.77
Compound (SMILES): COc1ccc(O)c(CNc2ccc(C(=O)O)cc2)c1
InChIKey: ZWMSMHWEEXGLOF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2-catalyzed CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 142.5 nM (pChEMBL 6.849999904632568)
Descriptors: MW 273.29, ALogP 2.71, HBA 4, HBD 3, PSA 78.79, QED 0.78
Compound (SMILES): COC(=O)c1ccc(NCc2ccccc2)cc1
InChIKey: LFUBRMQHWKUBDF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2-catalyzed CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 22171 nM (pChEMBL 4.650000095367432)
Descriptors: MW 241.29, ALogP 3.09, HBA 3, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): COC(=O)c1ccc(NCc2ccc(C(C)(C)C)cc2)cc1
InChIKey: MMVDZOSUXOQDBT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2-catalyzed CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 158.4 nM (pChEMBL 6.800000190734863)
Descriptors: MW 297.4, ALogP 4.38, HBA 3, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): COC(=O)c1ccc(NCc2ccc(O)cc2)cc1
InChIKey: FAIJSHISCCJTMI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2-catalyzed CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 141.5 nM (pChEMBL 6.849999904632568)
Descriptors: MW 257.29, ALogP 2.79, HBA 4, HBD 2, PSA 58.56, QED 0.83
Compound (SMILES): COC(=O)c1ccc(NCc2cc(OC)ccc2O)cc1
InChIKey: APTMRVDAZVMIFX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2-catalyzed CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 5329 nM (pChEMBL 5.269999980926514)
Descriptors: MW 287.32, ALogP 2.8, HBA 5, HBD 2, PSA 67.79, QED 0.83
Compound (SMILES): CC(C)(C)c1ccc(CNc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: VOSPQEVHMOHGBP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2-catalyzed CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 32.4 nM (pChEMBL 7.489999771118164)
Descriptors: MW 318.44, ALogP 3.24, HBA 3, HBD 2, PSA 72.19, QED 0.91
Compound (SMILES): NS(=O)(=O)c1ccc(NCc2ccc(O)cc2)cc1
InChIKey: OAKNVHJOMKYUBA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2-catalyzed CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 701.8 nM (pChEMBL 6.150000095367432)
Descriptors: MW 278.33, ALogP 1.65, HBA 4, HBD 3, PSA 92.42, QED 0.79
Compound (SMILES): COc1ccc(O)c(CNc2ccc(S(N)(=O)=O)cc2)c1
InChIKey: FOPLPWGBMSZJFH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2-catalyzed CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 86.6 nM (pChEMBL 7.059999942779541)
Descriptors: MW 308.36, ALogP 1.66, HBA 5, HBD 3, PSA 101.65, QED 0.78
Compound (SMILES): Cl.NS(=O)(=O)c1ccc(C/N=C/c2ccccc2)cc1
InChIKey: WGXBHTPEGKPXQW-QFHYWFJHSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2-catalyzed CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 274.35, ALogP 1.95, HBA 3, HBD 1, PSA 72.52, QED 0.87
Compound (SMILES): Cl.NS(=O)(=O)c1ccc(CNCc2ccccc2)cc1
InChIKey: SXGBPYFWILXSPA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2-catalyzed CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 38.5 nM (pChEMBL 7.420000076293945)
Descriptors: MW 276.36, ALogP 1.62, HBA 3, HBD 2, PSA 72.19, QED 0.87
Compound (SMILES): CC(C)(C)c1ccc(/C=N/Cc2ccc(S(N)(=O)=O)cc2)cc1.Cl
InChIKey: AXJOLEZARNKEPX-BGDWDFROSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2-catalyzed CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 330.45, ALogP 3.25, HBA 3, HBD 1, PSA 72.52, QED 0.87
Compound (SMILES): CC(C)(C)c1ccc(CNCc2ccc(S(N)(=O)=O)cc2)cc1.Cl
InChIKey: XWOQNJRFKZVYHQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2-catalyzed CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 332.47, ALogP 2.92, HBA 3, HBD 2, PSA 72.19, QED 0.88
Compound (SMILES): Cl.NS(=O)(=O)c1ccc(/C=N/Cc2ccc(O)cc2)cc1
InChIKey: FIHXAUOAAZQGQQ-QFHYWFJHSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2-catalyzed CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 290.34, ALogP 1.66, HBA 4, HBD 2, PSA 92.75, QED 0.84
Compound (SMILES): Cl.NS(=O)(=O)c1ccc(CNCc2ccc(O)cc2)cc1
InChIKey: RQCSATAODOVSEI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2-catalyzed CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 79.7 nM (pChEMBL 7.099999904632568)
Descriptors: MW 292.36, ALogP 1.33, HBA 4, HBD 3, PSA 92.42, QED 0.77
Compound (SMILES): COc1ccc(O)c(/C=N/Cc2ccc(S(N)(=O)=O)cc2)c1.Cl
InChIKey: DAUHLIWWIUMUBW-LZMXEPDESA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2-catalyzed CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 320.37, ALogP 1.67, HBA 5, HBD 2, PSA 101.98, QED 0.82
Compound (SMILES): COc1ccc(O)c(CNCc2ccc(S(N)(=O)=O)cc2)c1.Cl
InChIKey: WWOIWWYNYYMRJV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2-catalyzed CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 130.5 nM (pChEMBL 6.880000114440918)
Descriptors: MW 322.39, ALogP 1.34, HBA 5, HBD 3, PSA 101.65, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C/c2ccccc2)cc1
InChIKey: PLCQVPWOCPLUCO-SFQUDFHCSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2-catalyzed CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 288.37, ALogP 2, HBA 3, HBD 1, PSA 72.52, QED 0.85
Compound (SMILES): NS(=O)(=O)c1ccc(CCNCc2ccccc2)cc1
InChIKey: KGBDEGOVGMMQDX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2-catalyzed CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 290.39, ALogP 1.67, HBA 3, HBD 2, PSA 72.19, QED 0.79
Compound (SMILES): CC(C)(C)c1ccc(/C=N/CCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: DMWIEQWZHDUQHE-KGENOOAVSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2-catalyzed CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 344.48, ALogP 3.29, HBA 3, HBD 1, PSA 72.52, QED 0.85
Compound (SMILES): CC(C)(C)c1ccc(CNCCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: QJEHRLOJGWSEEZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2-catalyzed CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 346.5, ALogP 2.96, HBA 3, HBD 2, PSA 72.19, QED 0.79
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C/c2ccc(O)cc2)cc1
InChIKey: YODTXHUNTWZMGN-GZTJUZNOSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2-catalyzed CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 304.37, ALogP 1.7, HBA 4, HBD 2, PSA 92.75, QED 0.82
Compound (SMILES): NS(=O)(=O)c1ccc(CCNCc2ccc(O)cc2)cc1
InChIKey: OCPMDVYOTDWOBG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2-catalyzed CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 306.39, ALogP 1.37, HBA 4, HBD 3, PSA 92.42, QED 0.7
Compound (SMILES): COc1ccc(O)c(/C=N/CCc2ccc(S(N)(=O)=O)cc2)c1
InChIKey: LSPMDOZRUGYOQF-WOJGMQOQSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2-catalyzed CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 334.4, ALogP 1.71, HBA 5, HBD 2, PSA 101.98, QED 0.79
Compound (SMILES): COc1ccc(O)c(CNCCc2ccc(S(N)(=O)=O)cc2)c1
InChIKey: GCDXRIFHMLISMY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2-catalyzed CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 51.5 nM (pChEMBL 7.289999961853027)
Descriptors: MW 336.41, ALogP 1.38, HBA 5, HBD 3, PSA 101.65, QED 0.66
Compound (SMILES): COCCc1nn(Cc2cccc(OC)c2)cc1C(=O)Nc1ccc(C)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: HOZHNHILHIGHLO-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at human GST-tagged FXR after 20 mins by TR-FRET assay
Measurement: IC50 = 389.5 nM (pChEMBL 6.409999847412109)
Descriptors: MW 528.63, ALogP 2.71, HBA 8, HBD 1, PSA 111.99, QED 0.43
Compound (SMILES): Cc1ccc(-c2nn(C(C)C)cc2C(=O)N(C)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1
InChIKey: DRIRNSQDYBCFKS-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at human GST-tagged FXR after 20 mins by TR-FRET assay
Measurement: IC50 = 489.4 nM (pChEMBL 6.309999942779541)
Descriptors: MW 496.63, ALogP 4.05, HBA 6, HBD 0, PSA 84.74, QED 0.51
Compound (SMILES): COc1cccc(Cn2cc(C(=O)N(C)c3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)c(C(C)C)n2)c1
InChIKey: UBNZXKGTOKPEFX-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at human GST-tagged FXR after 20 mins by TR-FRET assay
Measurement: IC50 = 5330 nM (pChEMBL 5.269999980926514)
Descriptors: MW 526.66, ALogP 3.67, HBA 7, HBD 0, PSA 93.97, QED 0.44
Compound (SMILES): COc1cccc(Cn2cc(C(=O)N(C)c3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)c(-c3cccc(OC)c3)n2)c1
InChIKey: WQTARMQOJUQGAM-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at human GST-tagged FXR after 20 mins by TR-FRET assay
Measurement: IC50 = 3810 nM (pChEMBL 5.420000076293945)
Descriptors: MW 590.7, ALogP 4.22, HBA 8, HBD 0, PSA 103.2, QED 0.29
Compound (SMILES): Cc1ccc(-c2nn(C(C)C)cc2CNc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1
InChIKey: GECIRLPGUAPKFJ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at human GST-tagged FXR after 20 mins by TR-FRET assay
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 468.62, ALogP 4.38, HBA 6, HBD 1, PSA 76.46, QED 0.56
Compound (SMILES): COc1cccc(Cn2cc(CNc3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)c(C(C)C)n2)c1
InChIKey: YLMKPPNIOHJHGQ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at human GST-tagged FXR after 20 mins by TR-FRET assay
Measurement: IC50 = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 498.65, ALogP 4, HBA 7, HBD 1, PSA 85.69, QED 0.48
Compound (SMILES): CC(C)(C)c1ccc(Nc2nc(-c3cccc(NC(=O)c4ccc(C(=O)O)cc4)c3)cn3ccnc23)cc1
InChIKey: RDRDZGMJQOJPCL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of full length Syk (unknown origin) using biotinylated peptide substrate
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 505.58, ALogP 6.39, HBA 6, HBD 3, PSA 108.62, QED 0.25
Compound (SMILES): COc1ccc(Nc2nc(-c3cccc(C(=O)Nc4ccc(C(=O)O)cc4)c3)cn3ccnc23)cc1OC
InChIKey: VCLOZUGEZMWXFF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of full length Syk (unknown origin) using biotinylated peptide substrate
Measurement: IC50 = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 509.52, ALogP 5.11, HBA 8, HBD 3, PSA 127.08, QED 0.26
Compound (SMILES): COC(=O)c1ccc(NC(=O)c2cccc(-c3cn4ccnc4c(Nc4ccc(OC)c(OC)c4)n3)c2)cc1
InChIKey: YOPAYVFARYKQBD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of full length Syk (unknown origin) using biotinylated peptide substrate
Measurement: IC50 = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 523.55, ALogP 5.2, HBA 9, HBD 2, PSA 116.08, QED 0.27
Compound (SMILES): COc1ccc(Nc2nc(-c3cccc(C(=O)Nc4cccc(C(=O)O)c4)c3)cn3ccnc23)cc1OC
InChIKey: XKHQQYBVASUNGW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of full length Syk (unknown origin) using biotinylated peptide substrate
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 509.52, ALogP 5.11, HBA 8, HBD 3, PSA 127.08, QED 0.26
Compound (SMILES): COc1ccc(Nc2nc(-c3cccc(C(=O)Nc4ccc(CC(=O)O)cc4)c3)cn3ccnc23)cc1OC
InChIKey: GHMVPMZBVJXDGR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of full length Syk (unknown origin) using biotinylated peptide substrate
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 523.55, ALogP 5.04, HBA 8, HBD 3, PSA 127.08, QED 0.25
Compound (SMILES): COc1ccc(Nc2nc(-c3cccc(C(=O)Nc4ccc(C(N)=O)cc4)c3)cn3ccnc23)cc1OC
InChIKey: INQBXHNWQRFGIA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of full length Syk (unknown origin) using biotinylated peptide substrate
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 508.54, ALogP 4.51, HBA 8, HBD 3, PSA 132.87, QED 0.28
Compound (SMILES): COc1ccc(Nc2nc(-c3cccc(C(=O)Nc4ccc(C(=O)NS(C)(=O)=O)cc4)c3)cn3ccnc23)cc1OC
InChIKey: CBEAPZSYPCJPJW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of full length Syk (unknown origin) using biotinylated peptide substrate
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 586.63, ALogP 4.1, HBA 10, HBD 3, PSA 153.02, QED 0.23
Compound (SMILES): COc1ccc(Nc2nc(-c3cccc(C(=O)Nc4ccc(-c5nn[nH]n5)cc4)c3)cn3ccnc23)cc1OC
InChIKey: JRPAYQUQVOUXMA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of full length Syk (unknown origin) using biotinylated peptide substrate
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 533.55, ALogP 4.59, HBA 10, HBD 3, PSA 144.24, QED 0.26
Compound (SMILES): COc1ccc(Nc2nc(-c3cccc(C(=O)Nc4ccc(-c5ncc[nH]5)cc4)c3)cn3ccnc23)cc1OC
InChIKey: SFETWERPDDYJNV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of full length Syk (unknown origin) using biotinylated peptide substrate
Measurement: IC50 = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 531.58, ALogP 5.8, HBA 8, HBD 3, PSA 118.46, QED 0.23
Compound (SMILES): COc1ccc(Nc2nc(-c3cccc(C(=O)Nc4ccc(-c5cc[nH]n5)cc4)c3)cn3ccnc23)cc1OC
InChIKey: UYNFSVXPGYQSTQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of full length Syk (unknown origin) using biotinylated peptide substrate
Measurement: IC50 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 531.58, ALogP 5.8, HBA 8, HBD 3, PSA 118.46, QED 0.23
Compound (SMILES): COc1ccc(Nc2nc(-c3cccc(C(=O)Nc4ccc(-c5cn[nH]c5)cc4)c3)cn3ccnc23)cc1OC
InChIKey: CYTGPIKLVMNZAW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of full length Syk (unknown origin) using biotinylated peptide substrate
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 531.58, ALogP 5.8, HBA 8, HBD 3, PSA 118.46, QED 0.23
Compound (SMILES): COc1ccc(Nc2nc(-c3cccc(C(N)=O)c3)cn3ccnc23)cc1OC
InChIKey: QJHCMTUHZIJSPR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of full length Syk (unknown origin) using biotinylated peptide substrate
Measurement: IC50 = 27.1 nM (pChEMBL 7.570000171661377)
Descriptors: MW 389.42, ALogP 3.26, HBA 7, HBD 2, PSA 103.77, QED 0.52
Compound (SMILES): COc1ccc(Nc2nc(-c3ccc(C(N)=O)cc3)cn3ccnc23)cc1OC
InChIKey: WEXVCVLQLNOQME-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of full length Syk (unknown origin) using biotinylated peptide substrate
Measurement: IC50 = 17.7 nM (pChEMBL 7.75)
Descriptors: MW 389.42, ALogP 3.26, HBA 7, HBD 2, PSA 103.77, QED 0.52
Compound (SMILES): CNC(=O)c1cccc(-c2cn3ccnc3c(Nc3ccc(OC)c(OC)c3)n2)c1
InChIKey: LINWWBDERPBFPJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of full length Syk (unknown origin) using biotinylated peptide substrate
Measurement: IC50 = 50.2 nM (pChEMBL 7.300000190734863)
Descriptors: MW 403.44, ALogP 3.52, HBA 7, HBD 2, PSA 89.78, QED 0.51
Compound (SMILES): COc1ccc(Nc2nc(-c3cccc(C(=O)N(C)C)c3)cn3ccnc23)cc1OC
InChIKey: FOMUFQFGUVZEOF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of full length Syk (unknown origin) using biotinylated peptide substrate
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 417.47, ALogP 3.86, HBA 7, HBD 1, PSA 80.99, QED 0.51
Compound (SMILES): COc1ccc(Nc2nc(-c3ccc(F)c(C(N)=O)c3)cn3ccnc23)cc1OC
InChIKey: MIASYBOTPYONAA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of full length Syk (unknown origin) using biotinylated peptide substrate
Measurement: IC50 = 67.3 nM (pChEMBL 7.170000076293945)
Descriptors: MW 407.41, ALogP 3.4, HBA 7, HBD 2, PSA 103.77, QED 0.51
Compound (SMILES): COc1ccc(Nc2nc(-c3ccc(C)c(C(N)=O)c3)cn3ccnc23)cc1OC
InChIKey: JRJFRHPDXVGXKH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of full length Syk (unknown origin) using biotinylated peptide substrate
Measurement: IC50 = 28.3 nM (pChEMBL 7.550000190734863)
Descriptors: MW 403.44, ALogP 3.56, HBA 7, HBD 2, PSA 103.77, QED 0.51
Compound (SMILES): COc1ccc(Nc2nc(-c3ccc(OC)c(C(N)=O)c3)cn3ccnc23)cc1OC
InChIKey: RTKWTUCOCWVXQN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of full length Syk (unknown origin) using biotinylated peptide substrate
Measurement: IC50 = 37.4 nM (pChEMBL 7.429999828338623)
Descriptors: MW 419.44, ALogP 3.26, HBA 8, HBD 2, PSA 113, QED 0.47
Compound (SMILES): COc1ccc(Nc2nc(-c3cc(C(N)=O)ccc3C)cn3ccnc23)cc1OC
InChIKey: KWFVXABRRIVMTH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of full length Syk (unknown origin) using biotinylated peptide substrate
Measurement: IC50 = 466 nM (pChEMBL 6.329999923706055)
Descriptors: MW 403.44, ALogP 3.56, HBA 7, HBD 2, PSA 103.77, QED 0.51