lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)C1=C(C)Oc2nc3c(c(N)c2[C@H]1c1ccc(Cl)cc1)CCCC3
InChIKey: JIRJOCYULBCNSY-SFHVURJKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate after 15 min by Ellman's method
Measurement: IC50 = 1949.84 nM (pChEMBL 5.710000038146973)
Descriptors: MW 398.89, ALogP 4.56, HBA 5, HBD 1, PSA 74.44, QED 0.77
Compound (SMILES): CCOC(=O)C1=C(C)Oc2nc3c(c(N)c2[C@H]1c1ccc(C#N)cc1)CCCC3
InChIKey: VYGAJVSROJLUQQ-IBGZPJMESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate after 15 min by Ellman's method
Measurement: IC50 = 3467.37 nM (pChEMBL 5.460000038146973)
Descriptors: MW 389.46, ALogP 3.78, HBA 6, HBD 1, PSA 98.23, QED 0.8
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(NC3CC=CCC3)cc(C(F)(F)F)n2)cc1
InChIKey: FXYRVVWCHMNASL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in Homo sapiens (human) whole blood
Measurement: IC50 = 32.9 nM (pChEMBL 7.480000019073486)
Descriptors: MW 397.42, ALogP 4.09, HBA 5, HBD 1, PSA 71.95, QED 0.79
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(NCCCc3cccs3)cc(C(F)(F)F)n2)cc1
InChIKey: LVVUJXALZRIHLB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in Homo sapiens (human) whole blood
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 441.5, ALogP 4.67, HBA 6, HBD 1, PSA 71.95, QED 0.54
Compound (SMILES): Cn1cccc1CCCNc1cc(C(F)(F)F)nc(-c2ccc(S(C)(=O)=O)cc2)n1
InChIKey: YINJPFCODKLEMT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in Homo sapiens (human) whole blood
Measurement: IC50 = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 438.48, ALogP 3.95, HBA 6, HBD 1, PSA 76.88, QED 0.57
Compound (SMILES): COc1cccc(N2CCN(CCOc3ccccc3C(N)=O)CC2)c1
InChIKey: MYSZRHPWEGFDML-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-5-OH-DPAT from human 5-HT1AR expressed in human HEK293 cells
Measurement: Ki = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 355.44, ALogP 2, HBA 5, HBD 1, PSA 68.03, QED 0.82
Compound (SMILES): NC(=O)c1ccccc1OCCCN1CCN(c2ccccc2)CC1
InChIKey: GBSHKERFECNDBW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-5-OH-DPAT from human 5-HT1AR expressed in human HEK293 cells
Measurement: Ki = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 339.44, ALogP 2.38, HBA 4, HBD 1, PSA 58.8, QED 0.79
Compound (SMILES): COC(=O)N/N=C/c1coc2ccccc2c1=O
InChIKey: LGSPFYMTKYJRPR-AWNIVKPZSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 by colorimetric assay
Measurement: IC50 = 7430 nM (pChEMBL 5.130000114440918)
Descriptors: MW 246.22, ALogP 1.48, HBA 5, HBD 1, PSA 80.9, QED 0.64
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc3c(n2-c2ccccc2)CCCC3)cc1
InChIKey: IFOINKMDDYWPES-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of Ovis aries (sheep) COX1 using arachidonic acid as substrate using cyclic naphthalene hydrazide by chemiluminescence assay
Measurement: IC50 = 56500 nM (pChEMBL 4.25)
Descriptors: MW 352.46, ALogP 3.82, HBA 4, HBD 0, PSA 51.96, QED 0.72
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc3c(n2-c2ccc(F)cc2)CCCC3)cc1
InChIKey: ZBNGNOLIDKZAJR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of Ovis aries (sheep) COX1 using arachidonic acid as substrate using cyclic naphthalene hydrazide by chemiluminescence assay
Measurement: IC50 = 55700 nM (pChEMBL 4.25)
Descriptors: MW 370.45, ALogP 3.96, HBA 4, HBD 0, PSA 51.96, QED 0.7
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc3c(n2-c2ccc(Cl)cc2)CCCC3)cc1
InChIKey: FATSHCYJTBOXKX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of Ovis aries (sheep) COX1 using arachidonic acid as substrate using cyclic naphthalene hydrazide by chemiluminescence assay
Measurement: IC50 = 61600 nM (pChEMBL 4.210000038146973)
Descriptors: MW 386.9, ALogP 4.48, HBA 4, HBD 0, PSA 51.96, QED 0.67
Compound (SMILES): Cc1ccc(-n2c(-c3ccc(S(C)(=O)=O)cc3)nc3c2CCCC3)cc1
InChIKey: LJZJTKSTSCITFW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of Ovis aries (sheep) COX1 using arachidonic acid as substrate using cyclic naphthalene hydrazide by chemiluminescence assay
Measurement: IC50 = 40100 nM (pChEMBL 4.400000095367432)
Descriptors: MW 366.49, ALogP 4.13, HBA 4, HBD 0, PSA 51.96, QED 0.7
Compound (SMILES): COc1ccc(-n2c(-c3ccc(S(C)(=O)=O)cc3)nc3c2CCCC3)cc1
InChIKey: ABLUKBSGCHZFDL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of Ovis aries (sheep) COX1 using arachidonic acid as substrate using cyclic naphthalene hydrazide by chemiluminescence assay
Measurement: IC50 = 42200 nM (pChEMBL 4.380000114440918)
Descriptors: MW 382.49, ALogP 3.83, HBA 5, HBD 0, PSA 61.19, QED 0.69
Compound (SMILES): CC(=O)Nc1ccc(-n2c(-c3ccc(S(C)(=O)=O)cc3)nc3c2CCCC3)cc1
InChIKey: UFLPQYIOKNNSLX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of Ovis aries (sheep) COX1 using arachidonic acid as substrate using cyclic naphthalene hydrazide by chemiluminescence assay
Measurement: IC50 = 36100 nM (pChEMBL 4.440000057220459)
Descriptors: MW 409.51, ALogP 3.78, HBA 5, HBD 1, PSA 81.06, QED 0.71
Compound (SMILES): CC(=O)Nc1ccc(-c2nc(-c3ccc(S(C)(=O)=O)cc3)c(-c3ccccc3)[nH]2)cc1
InChIKey: OCTWYSMPGBBJET-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of Ovis aries (sheep) COX2 using arachidonic acid as substrate using cyclic naphthalene hydrazide by chemiluminescence assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 431.52, ALogP 4.77, HBA 4, HBD 2, PSA 91.92, QED 0.48
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(-c3ccc(O)cc3)[nH]c2-c2ccccc2)cc1
InChIKey: VNXZPOBIDSDMPU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of Ovis aries (sheep) COX2 using arachidonic acid as substrate using cyclic naphthalene hydrazide by chemiluminescence assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 390.46, ALogP 4.52, HBA 4, HBD 2, PSA 83.05, QED 0.54
Compound (SMILES): COc1ccc(-c2nc(-c3ccc(S(C)(=O)=O)cc3)c(-c3ccccc3)[nH]2)cc1
InChIKey: QAEACDAIKHMHKE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of Ovis aries (sheep) COX2 using arachidonic acid as substrate using cyclic naphthalene hydrazide by chemiluminescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 404.49, ALogP 4.82, HBA 4, HBD 1, PSA 72.05, QED 0.52
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(-c3ccc(Cl)cc3)[nH]c2-c2ccccc2)cc1
InChIKey: YFKXWONBIRMKRC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of Ovis aries (sheep) COX2 using arachidonic acid as substrate using cyclic naphthalene hydrazide by chemiluminescence assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 408.91, ALogP 5.47, HBA 3, HBD 1, PSA 62.82, QED 0.49
Compound (SMILES): Cc1ccc(-c2nc(-c3ccc(S(C)(=O)=O)cc3)c(-c3ccccc3)[nH]2)cc1
InChIKey: RDKAJDWVGICSPW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of Ovis aries (sheep) COX2 using arachidonic acid as substrate using cyclic naphthalene hydrazide by chemiluminescence assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 388.49, ALogP 5.12, HBA 3, HBD 1, PSA 62.82, QED 0.53
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(-c3ccc(F)cc3)[nH]c2-c2ccccc2)cc1
InChIKey: YNOHGDVJTWYICE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of Ovis aries (sheep) COX2 using arachidonic acid as substrate using cyclic naphthalene hydrazide by chemiluminescence assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 392.46, ALogP 4.95, HBA 3, HBD 1, PSA 62.82, QED 0.53
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(-c3ccccc3)[nH]c2-c2ccccc2)cc1
InChIKey: VTDFZODTERQBTH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of Ovis aries (sheep) COX2 using arachidonic acid as substrate using cyclic naphthalene hydrazide by chemiluminescence assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 374.47, ALogP 4.81, HBA 3, HBD 1, PSA 62.82, QED 0.56
Compound (SMILES): CCOC(=O)[C@H](Cc1ccccc1)NC(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: SCPLLGCTXRKXPQ-SOGBHIHOSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-tyrosinase as substrate measured after 30 mins
Measurement: IC50 > 29000 nM (pChEMBL 4.538000106811523)
Descriptors: MW 355.39, ALogP 2.4, HBA 5, HBD 3, PSA 95.86, QED 0.4
Compound (SMILES): CCOC(=O)[C@H](Cc1ccccc1)NC(=O)/C=C/c1ccc(O)c(OC)c1
InChIKey: KEYKFARNURQLOX-JICACKBISA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-tyrosinase as substrate measured after 30 mins
Measurement: IC50 < 180 nM (pChEMBL 6.744999885559082)
Descriptors: MW 369.42, ALogP 2.7, HBA 5, HBD 2, PSA 84.86, QED 0.55
Compound (SMILES): Cc1cc(N/N=C/c2ccc(O[C@H]3O[C@@H]4O[C@@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5)cc2)c2cccc(Br)c2n1
InChIKey: CSMLJTWEPISONA-SATJYTAGSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum recombinant falcipain 2 expressed in Escherichia coli using Z-Leu-Arg-AMC as substrate incubated for 30 min prior to substrate addition measured for 30 min by fluorometric analysis
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 622.56, ALogP 7.34, HBA 8, HBD 1, PSA 83.43, QED 0.18
Compound (SMILES): Cc1cc(N/N=C/c2ccc(O[C@H]3O[C@@H]4O[C@@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5)cc2)c2cccc(C)c2n1
InChIKey: REDZRKFEMSDPJL-RBCFWWJOSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum recombinant falcipain 2 expressed in Escherichia coli using Z-Leu-Arg-AMC as substrate incubated for 30 min prior to substrate addition measured for 30 min by fluorometric analysis
Measurement: IC50 = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 557.69, ALogP 6.88, HBA 8, HBD 1, PSA 83.43, QED 0.21
Compound (SMILES): Cc1cc(N/N=C/c2ccc(O[C@H]3O[C@@H]4O[C@@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5)cc2)c2ccc(Cl)c(C)c2n1
InChIKey: BLIDNVFVJHZLLP-CIWATKOJSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum recombinant falcipain 2 expressed in Escherichia coli using Z-Leu-Arg-AMC as substrate incubated for 30 min prior to substrate addition measured for 30 min by fluorometric analysis
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 592.14, ALogP 7.54, HBA 8, HBD 1, PSA 83.43, QED 0.19
Compound (SMILES): Cc1cc(N/N=C/c2ccc(O[C@H]3O[C@@H]4O[C@@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5)cc2)c2cc(Cl)ccc2n1
InChIKey: OBNCDLMUQCIGSS-YTJKISDPSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum recombinant falcipain 2 expressed in Escherichia coli using Z-Leu-Arg-AMC as substrate incubated for 30 min prior to substrate addition measured for 30 min by fluorometric analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 578.11, ALogP 7.23, HBA 8, HBD 1, PSA 83.43, QED 0.19
Compound (SMILES): Cc1cc(N/N=C/c2ccc(O[C@H]3O[C@@H]4O[C@@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5)cc2)c2c(Cl)ccc(C)c2n1
InChIKey: WUUUTUDWUPOVFI-CUOMRQJBSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum recombinant falcipain 2 expressed in Escherichia coli using Z-Leu-Arg-AMC as substrate incubated for 30 min prior to substrate addition measured for 30 min by fluorometric analysis
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 592.14, ALogP 7.54, HBA 8, HBD 1, PSA 83.43, QED 0.19
Compound (SMILES): CCc1cccc2c(N/N=C/c3ccc(O[C@H]4O[C@@H]5O[C@@]6(C)CC[C@H]7[C@H](C)CC[C@@H]([C@H]4C)[C@@]57OO6)cc3)cc(C)nc12
InChIKey: JMIDWKIXPOHQQZ-ASBBONTISA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum recombinant falcipain 2 expressed in Escherichia coli using Z-Leu-Arg-AMC as substrate incubated for 30 min prior to substrate addition measured for 30 min by fluorometric analysis
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 571.72, ALogP 7.14, HBA 8, HBD 1, PSA 83.43, QED 0.19
Compound (SMILES): Cc1cc(N/N=C/c2ccc(O[C@H]3O[C@@H]4O[C@@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5)cc2)c2cccc(F)c2n1
InChIKey: YECBJLZJRBZDQW-SATJYTAGSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum recombinant falcipain 2 expressed in Escherichia coli using Z-Leu-Arg-AMC as substrate incubated for 30 min prior to substrate addition measured for 30 min by fluorometric analysis
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 561.65, ALogP 6.72, HBA 8, HBD 1, PSA 83.43, QED 0.21
Compound (SMILES): Cc1cc(N/N=C/c2ccc(O[C@H]3O[C@@H]4O[C@@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5)cc2)c2cc(F)ccc2n1
InChIKey: ACRKWQYZGFUJME-YTJKISDPSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum recombinant falcipain 2 expressed in Escherichia coli using Z-Leu-Arg-AMC as substrate incubated for 30 min prior to substrate addition measured for 30 min by fluorometric analysis
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 561.65, ALogP 6.72, HBA 8, HBD 1, PSA 83.43, QED 0.21
Compound (SMILES): Cc1cc(N/N=C/c2ccc(O[C@H]3O[C@@H]4O[C@@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5)cc2)c2ccccc2n1
InChIKey: WZVHVYABNBLYPV-HFNBMXKMSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum recombinant falcipain 2 expressed in Escherichia coli using Z-Leu-Arg-AMC as substrate incubated for 30 min prior to substrate addition measured for 30 min by fluorometric analysis
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 543.66, ALogP 6.58, HBA 8, HBD 1, PSA 83.43, QED 0.22
Compound (SMILES): COc1ccc2nc(C)cc(N/N=C/c3ccc(O[C@H]4O[C@@H]5O[C@@]6(C)CC[C@H]7[C@H](C)CC[C@@H]([C@H]4C)[C@@]57OO6)cc3)c2c1
InChIKey: VTDSCYHWBUBRDL-OJIFYOCTSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum recombinant falcipain 2 expressed in Escherichia coli using Z-Leu-Arg-AMC as substrate incubated for 30 min prior to substrate addition measured for 30 min by fluorometric analysis
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 573.69, ALogP 6.58, HBA 9, HBD 1, PSA 92.66, QED 0.2
Compound (SMILES): Cc1cc(N/N=C/c2ccc(O[C@H]3O[C@@H]4O[C@@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5)cc2)c2cc(Br)ccc2n1
InChIKey: QUNPRJKGHYDACV-YTJKISDPSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum recombinant falcipain 2 expressed in Escherichia coli using Z-Leu-Arg-AMC as substrate incubated for 30 min prior to substrate addition measured for 30 min by fluorometric analysis
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 622.56, ALogP 7.34, HBA 8, HBD 1, PSA 83.43, QED 0.18
Compound (SMILES): Cc1cc(N/N=C/c2ccc(O[C@H]3O[C@@H]4O[C@@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5)cc2)c2ccc(Cl)cc2n1
InChIKey: YHYBCADSIZOHGY-YTJKISDPSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum recombinant falcipain 2 expressed in Escherichia coli using Z-Leu-Arg-AMC as substrate incubated for 30 min prior to substrate addition measured for 30 min by fluorometric analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 578.11, ALogP 7.23, HBA 8, HBD 1, PSA 83.43, QED 0.19
Compound (SMILES): Cc1cc(N/N=C/c2ccc(O[C@H]3O[C@@H]4O[C@@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5)cc2)c2ccc(C)c(C)c2n1
InChIKey: XKUARKIISXYPLI-MSVDJFRMSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum recombinant falcipain 2 expressed in Escherichia coli using Z-Leu-Arg-AMC as substrate incubated for 30 min prior to substrate addition measured for 30 min by fluorometric analysis
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 571.72, ALogP 7.19, HBA 8, HBD 1, PSA 83.43, QED 0.2
Compound (SMILES): Cc1ccc2nc(C)cc(N/N=C/c3ccc(O[C@H]4O[C@@H]5O[C@@]6(C)CC[C@H]7[C@H](C)CC[C@@H]([C@H]4C)[C@@]57OO6)cc3)c2c1
InChIKey: DLTQZFSLYBTNTB-HGNXNXBISA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum recombinant falcipain 2 expressed in Escherichia coli using Z-Leu-Arg-AMC as substrate incubated for 30 min prior to substrate addition measured for 30 min by fluorometric analysis
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 557.69, ALogP 6.88, HBA 8, HBD 1, PSA 83.43, QED 0.21
Compound (SMILES): CC1(C)C=Cc2cc(C(=O)/C=C/c3ccc(O)c(O)c3)c(O)cc2O1
InChIKey: DBVYNXDREGTBRL-HWKANZROSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate measured at every 1 mins up to 5 mins
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 338.36, ALogP 3.88, HBA 5, HBD 3, PSA 86.99, QED 0.45
Compound (SMILES): O=C(N/N=C/c1ccc(O)cc1)c1ccccc1
InChIKey: SOGSNJSJOSFZAI-XNTDXEJSSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Coxsackievirus B3 (strain Nancy)
UniProt: P03313
Assay: Inhibition of recombinant Coxsackievirus B3 3C protease expressed in Escherichia coli BL21 (DE3) preincubated for 5 mins followed by addition of NMA-EALFQGPPVK-DNP-rrr-NH2 as substrate measured up to 2 hrs by FRET-based enzyme assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 240.26, ALogP 2.16, HBA 3, HBD 2, PSA 61.69, QED 0.64
Compound (SMILES): COc1ccc(-c2cc(-c3cccs3)[nH]c(=O)c2C#N)cc1
InChIKey: CLROQEXHVBQCSJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 measured after 5 mins by ELISA relative to control
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 308.36, ALogP 3.65, HBA 4, HBD 1, PSA 65.88, QED 0.8
Compound (SMILES): COc1cc(C(=O)NN)ccc1COc1ccc(Cl)c(C)c1
InChIKey: BIFZJSBTNGIPOI-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) expressed in Escherichia coli using Boc-Lys (acetyl)-AMC as substrate incubated for 5 min prior to substrate addition measured after 30 min by fluorescence assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 320.78, ALogP 2.84, HBA 4, HBD 2, PSA 73.58, QED 0.5
Compound (SMILES): CCC(=O)Oc1ccc(/C=C2\CCC/C(=C\c3ccc(OC(=O)CC)c(OC)c3)C2=O)cc1OC
InChIKey: XIUUMSYTAUPTLE-OZNQKUEASA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using FAM-P22 as substrate preincubated for 10 mins followed by substrate/ATP addition measured after 1 hr by mobility shift assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 478.54, ALogP 5.55, HBA 7, HBD 0, PSA 88.13, QED 0.28
Compound (SMILES): COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1OC
InChIKey: IHLSBQVBFDTNTC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) in the presence of ATP by ADP-Glo-kinase assay
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 298.29, ALogP 3.18, HBA 5, HBD 1, PSA 68.9, QED 0.8
Compound (SMILES): O=C(/C=C/c1ccc(Cc2ccc(CO)cc2)cc1)NO
InChIKey: ASTQTCBFXTWJPJ-MDZDMXLPSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of Homo sapiens (human) HDAC8
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 283.33, ALogP 2.29, HBA 3, HBD 3, PSA 69.56, QED 0.45
Compound (SMILES): O=C(/C=C/c1ccc(Cc2ccc(O)c(Cl)c2)cc1)NO
InChIKey: OLOVJGWRHRKWOP-SOFGYWHQSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of Homo sapiens (human) HDAC8
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 303.75, ALogP 3.16, HBA 3, HBD 3, PSA 69.56, QED 0.46
Compound (SMILES): O=C(CCCCCCCN1C(=O)c2ccccc2C1=O)NO
InChIKey: WNUTVVMCVVRFPF-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of Homo sapiens (human) HDAC8
Measurement: IC50 = 71.4 nM (pChEMBL 7.150000095367432)
Descriptors: MW 304.35, ALogP 2.13, HBA 4, HBD 2, PSA 86.71, QED 0.33
Compound (SMILES): O=C(CCCCCCCCC(=O)c1ccccc1)NO
InChIKey: JRIPAAMPLJUGAG-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of Homo sapiens (human) HDAC8
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 277.36, ALogP 3.5, HBA 3, HBD 2, PSA 66.4, QED 0.3
Compound (SMILES): O=C(CCCCCCCC(=O)c1cccnc1)NO
InChIKey: JSFXTTHBEKCIAG-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of Homo sapiens (human) HDAC8
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 264.32, ALogP 2.5, HBA 4, HBD 2, PSA 79.29, QED 0.31
Compound (SMILES): COc1ccccc1C(=O)CCCCCCCC(=O)NO
InChIKey: IJYOZSUODAOAHK-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of Homo sapiens (human) HDAC8
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 293.36, ALogP 3.11, HBA 4, HBD 2, PSA 75.63, QED 0.3
Compound (SMILES): COc1ccc(C(=O)CCCCCCCC(=O)NO)cc1
InChIKey: ILTRBNSMBUJQKJ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of Homo sapiens (human) HDAC8
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 293.36, ALogP 3.11, HBA 4, HBD 2, PSA 75.63, QED 0.3
Compound (SMILES): O=C(CCCCCCCC(=O)c1ccc(C(F)(F)F)cc1)NO
InChIKey: TWOKKEAKHUBCEZ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of Homo sapiens (human) HDAC8
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 331.33, ALogP 4.12, HBA 3, HBD 2, PSA 66.4, QED 0.31
Compound (SMILES): O=C(CCCCCCCC(=O)c1ccc(Br)cc1)NO
InChIKey: LAXMUHGSCCLVIX-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of Homo sapiens (human) HDAC8
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 342.23, ALogP 3.87, HBA 3, HBD 2, PSA 66.4, QED 0.31
Compound (SMILES): O=C(CCCCCCCC(=O)c1ccc(-c2ccccc2)cc1)NO
InChIKey: WRVFMUGRICSOIV-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of Homo sapiens (human) HDAC8
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 339.43, ALogP 4.77, HBA 3, HBD 2, PSA 66.4, QED 0.28
Compound (SMILES): O=C(CCCCCCC/C(=N\O)c1ccc2ccccc2c1)NO
InChIKey: JZRMLZNGTJGZAI-CZIZESTLSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of Homo sapiens (human) HDAC8
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 328.41, ALogP 4.25, HBA 4, HBD 3, PSA 81.92, QED 0.21
Compound (SMILES): O=C(CCCCCCC/C(=N\O)c1ccc(-c2ccccc2)cc1)NO
InChIKey: QOQZEDQLRUTJPP-LSDHQDQOSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of Homo sapiens (human) HDAC8
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 354.45, ALogP 4.77, HBA 4, HBD 3, PSA 81.92, QED 0.19
Compound (SMILES): C=C(CCCCCCCC(=O)NO)c1ccc2ccccc2c1
InChIKey: UUJMCLGIRMRVPM-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of Homo sapiens (human) HDAC8
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 311.42, ALogP 5.09, HBA 2, HBD 2, PSA 49.33, QED 0.38
Compound (SMILES): O=C(CCCCCCCC(=O)c1ccc(-c2ccc(Br)cc2)cc1)NO
InChIKey: XZNICXBFUZCXBQ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of Homo sapiens (human) HDAC8
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 418.33, ALogP 5.53, HBA 3, HBD 2, PSA 66.4, QED 0.23
Compound (SMILES): O=C(CCCCCCCC(=O)c1ccc(N2CCCCC2)cc1)NO
InChIKey: OLADSRUXHBDNSI-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of Homo sapiens (human) HDAC8
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 346.47, ALogP 4.1, HBA 4, HBD 2, PSA 69.64, QED 0.29
Compound (SMILES): O=C(CCCCCCCC(=O)c1ccc(N2CCN(c3ccccc3)CC2)cc1)NO
InChIKey: ASBKFWFYFSTTDJ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of Homo sapiens (human) HDAC8
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 423.56, ALogP 4.43, HBA 5, HBD 2, PSA 72.88, QED 0.24
Compound (SMILES): CC(CCCCCC(=O)c1ccc2ccccc2c1)C(=O)NOCCCCC(=O)NO
InChIKey: LAMJQXDDOHNNDT-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of Homo sapiens (human) HDAC8
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 428.53, ALogP 4.33, HBA 5, HBD 3, PSA 104.73, QED 0.18
Compound (SMILES): Cc1ccc(/C=C/C(=O)c2c(O)cc(O)cc2O)cc1
InChIKey: ZOKAXLBMHFXURB-VOTSOKGWSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in HEK293 cells assessed as reduction in 2-deoxyglucose uptake pretreated for 10 mins followed by 2-deoxyglucose addition in presence of sodium buffer measured after 1 hr by resazurin dye based fluorescence assay
Measurement: IC50 = 34100 nM (pChEMBL 4.46999979019165)
Descriptors: MW 270.28, ALogP 3.01, HBA 4, HBD 3, PSA 77.76, QED 0.59
Compound (SMILES): Cc1cc(CN(CCO)Cc2cc(C)n(C)n2)nn1C
InChIKey: OMKSTRPFHOHDTN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of butyrylcholinesterase (unknown origin) using butyrylthiocholine chloride as substrate incubated for 15 min prior to substrate addition measured for 15 min by spectrophotometric analysis
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 277.37, ALogP 0.76, HBA 6, HBD 1, PSA 59.11, QED 0.85
Compound (SMILES): Cc1cc(C)n(CN(CCO)Cn2nc(C)cc2C)n1
InChIKey: ZHGCYFVHHLQKKA-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of Canavalia ensiformis (jack bean) urease using urea as substrate after 15 min by indophenol-based spectrophotometric analysis
Measurement: IC50 = 44660 nM (pChEMBL 4.349999904632568)
Descriptors: MW 277.37, ALogP 1.22, HBA 6, HBD 1, PSA 59.11, QED 0.86
Compound (SMILES): CCCCCNC(=O)[C@H](Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)cc1)NC(C)=O
InChIKey: XNRMCTLEAQZDHZ-FQEVSTJZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: Ki = 9772.37 nM (pChEMBL 5.010000228881836)
Descriptors: MW 483.52, ALogP 2.49, HBA 5, HBD 4, PSA 153.11, QED 0.28
Compound (SMILES): CCCCCNC(=O)[C@H](Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)cc1)NS(C)(=O)=O
InChIKey: PQXSKTVYGVEMNK-IBGZPJMESA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: Ki = 9120.11 nM (pChEMBL 5.039999961853027)
Descriptors: MW 519.58, ALogP 1.9, HBA 6, HBD 4, PSA 170.18, QED 0.24
Compound (SMILES): CCc1cc(C[C@H](NC(C)=O)C(=O)NCCCCC(=O)NCCc2ccccc2)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIKey: HZCXELQXYUFNCN-NDEPHWFRSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: Ki = 3388.44 nM (pChEMBL 5.46999979019165)
Descriptors: MW 644.73, ALogP 3.39, HBA 6, HBD 5, PSA 182.21, QED 0.12
Compound (SMILES): CCc1cc(C[C@H](NC(C)=O)C(=O)NCCCCC(=O)NC(Cc2ccccc2)C(N)=O)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIKey: OUSQUOSIODLPFL-CPRJBALCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: Ki = 1288.25 nM (pChEMBL 5.889999866485596)
Descriptors: MW 687.75, ALogP 2.24, HBA 7, HBD 6, PSA 225.3, QED 0.09
Compound (SMILES): CCc1cc(C[C@H](NC(C)=O)C(=O)N[C@H](CCSC)C(=O)O)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIKey: NETUISBIVSBETI-UXHICEINSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: Ki = 1737.8 nM (pChEMBL 5.760000228881836)
Descriptors: MW 573.62, ALogP 2.07, HBA 7, HBD 5, PSA 190.41, QED 0.22
Compound (SMILES): CCc1cc(C[C@H](NC(C)=O)C(=O)NCc2ccc(Cl)cc2)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIKey: YARPRBODHCWFAE-QHCPKHFHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: Ki = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 566.01, ALogP 3.71, HBA 5, HBD 4, PSA 153.11, QED 0.27
Compound (SMILES): CCc1cc(C[C@H](NC(C)=O)C(=O)NCc2ccc(OC)cc2)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIKey: BDYPBMLRCYCFPU-DEOSSOPVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: Ki = 4786.3 nM (pChEMBL 5.320000171661377)
Descriptors: MW 561.59, ALogP 3.07, HBA 6, HBD 4, PSA 162.34, QED 0.26
Compound (SMILES): COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@H](Cc1ccc(OC(C(N)=O)C(=O)O)cc1)NC(=O)OC(C)(C)C
InChIKey: MKMJHDXFAKQELV-HSTJUUNISA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: Ki = 13803.84 nM (pChEMBL 4.860000133514404)
Descriptors: MW 603.63, ALogP 1.91, HBA 10, HBD 5, PSA 212.81, QED 0.11
Compound (SMILES): CC(=O)C(=O)N(c1ccccc1C(=O)O)c1cccc(C)c1C
InChIKey: VZLYBWYNOUUTAW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: Ki = 93325.43 nM (pChEMBL 4.03000020980835)
Descriptors: MW 311.34, ALogP 3.26, HBA 3, HBD 1, PSA 74.68, QED 0.88
Compound (SMILES): CC(=O)C(=O)N(c1ccccc1C(=O)O)c1cccc2ccccc12
InChIKey: FPZKEUFUSLQLTH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: Ki = 23988.33 nM (pChEMBL 4.619999885559082)
Descriptors: MW 333.34, ALogP 3.79, HBA 3, HBD 1, PSA 74.68, QED 0.74
Compound (SMILES): CC(=O)C(=O)N(c1ccc2ccccc2c1)c1ccccc1C(=O)O
InChIKey: MZKPWHMNWBPPFN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: Ki = 38904.51 nM (pChEMBL 4.409999847412109)
Descriptors: MW 333.34, ALogP 3.79, HBA 3, HBD 1, PSA 74.68, QED 0.74
Compound (SMILES): CC(=O)C(=O)N(c1ccccc1C(=O)O)c1cccc2ccc(O)cc12
InChIKey: YCJUZJJYVQJMPR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: Ki = 16982.44 nM (pChEMBL 4.769999980926514)
Descriptors: MW 349.34, ALogP 3.5, HBA 4, HBD 2, PSA 94.91, QED 0.7
Compound (SMILES): CC(=O)C(=O)N(c1ccccc1C(=O)O)c1cccc2c1CCCC2
InChIKey: AFQKLILHVZRHJI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: Ki = 74131.02 nM (pChEMBL 4.130000114440918)
Descriptors: MW 337.38, ALogP 3.52, HBA 3, HBD 1, PSA 74.68, QED 0.87
Compound (SMILES): CCc1ccccc1N(C(=O)C(C)=O)c1ccccc1C(=O)O
InChIKey: CXIULKSPKQALTG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: Ki = 60255.96 nM (pChEMBL 4.21999979019165)
Descriptors: MW 311.34, ALogP 3.2, HBA 3, HBD 1, PSA 74.68, QED 0.86
Compound (SMILES): CCOc1cccc2c1CCCC2Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: RIDRKEKFAXCXMM-SEQHXNGFSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor
Measurement: Ki = 41.2 nM (pChEMBL 7.380000114440918)
Descriptors: MW 441.49, ALogP 1.33, HBA 10, HBD 4, PSA 134.78, QED 0.45
Compound (SMILES): CCCOc1cccc2c1CCCC2Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: LXEDHYMSCONYRA-PNODFLSHSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor
Measurement: Ki = 81.1 nM (pChEMBL 7.090000152587891)
Descriptors: MW 455.52, ALogP 1.72, HBA 10, HBD 4, PSA 134.78, QED 0.42
Compound (SMILES): CC(C)Oc1cccc2c1CCCC2Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: AMMWWJNVNONGRF-PNODFLSHSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor
Measurement: Ki = 87.9 nM (pChEMBL 7.059999942779541)
Descriptors: MW 455.52, ALogP 1.71, HBA 10, HBD 4, PSA 134.78, QED 0.44
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCc5c(OCc6ccccc6)cccc54)ncnc32)[C@H](O)[C@@H]1O
InChIKey: SGLABNZLDJBQJP-PJOGIGGYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 503.56, ALogP 2.51, HBA 10, HBD 4, PSA 134.78, QED 0.3
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCC4=CCCc5ccccc54)ncnc32)[C@H](O)[C@@H]1O
InChIKey: BEPRQXGEYGEJMG-QTQZEZTPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor
Measurement: Ki = 99.8 nM (pChEMBL 7)
Descriptors: MW 409.45, ALogP 0.88, HBA 9, HBD 4, PSA 125.55, QED 0.49
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCC4CCCc5ccccc54)ncnc32)[C@H](O)[C@@H]1O
InChIKey: AICRLGRGWQHSEQ-OHYWOBESSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor
Measurement: Ki = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 411.46, ALogP 0.97, HBA 9, HBD 4, PSA 125.55, QED 0.49
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCCc5ccccc54)ncnc32)[C@H](O)[C@@H]1O
InChIKey: JMAUZXPULKKIFS-BWZSZYTASA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor
Measurement: Ki = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 411.46, ALogP 1.32, HBA 9, HBD 4, PSA 125.55, QED 0.47
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCc5ccccc5C4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: WZOCITDKIJDZHG-BWZSZYTASA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor
Measurement: Ki = 25.4 nM (pChEMBL 7.590000152587891)
Descriptors: MW 411.46, ALogP 0.8, HBA 9, HBD 4, PSA 125.55, QED 0.46
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCC4(O)CCCCc5ccccc54)ncnc32)[C@H](O)[C@@H]1O
InChIKey: OWHFOAHUKOQIKB-HMEVAIEQSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor
Measurement: Ki = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 441.49, ALogP 0.46, HBA 10, HBD 5, PSA 145.78, QED 0.36
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCC4CCCCc5ccccc54)ncnc32)[C@H](O)[C@@H]1O
InChIKey: UXTNOAZIQFOQSU-SEQHXNGFSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor
Measurement: Ki = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 425.49, ALogP 1.36, HBA 9, HBD 4, PSA 125.55, QED 0.45
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCOc5ccccc54)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ZYNGQOBUZLONDV-UVCRECLJSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor
Measurement: Ki = 63.5 nM (pChEMBL 7.199999809265137)
Descriptors: MW 399.41, ALogP 0.37, HBA 10, HBD 4, PSA 134.78, QED 0.49
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4COc5ccccc5C4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: VTHUKSZZJXOXOS-UVCRECLJSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor
Measurement: Ki = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 399.41, ALogP -0.15, HBA 10, HBD 4, PSA 134.78, QED 0.47
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCSc5ccccc54)ncnc32)[C@H](O)[C@@H]1O
InChIKey: IFEWIHCDJSZRTC-GDERYSGFSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor
Measurement: Ki = 31.9 nM (pChEMBL 7.5)
Descriptors: MW 415.48, ALogP 1.09, HBA 10, HBD 4, PSA 125.55, QED 0.5
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CSc5ccccc5C4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: OJEJDINFDFFWFP-GDERYSGFSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 415.48, ALogP 0.57, HBA 10, HBD 4, PSA 125.55, QED 0.48
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCc5ccccc54)ncnc32)[C@H](O)[C@@H]1O
InChIKey: FSKMJUWPFLDDRS-XTMLTMLVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor
Measurement: Ki = 45.8 nM (pChEMBL 7.340000152587891)
Descriptors: MW 383.41, ALogP 0.54, HBA 9, HBD 4, PSA 125.55, QED 0.51
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(N[C@H]4CCc5ccccc54)ncnc32)[C@H](O)[C@@H]1O
InChIKey: FSKMJUWPFLDDRS-BPAMBQHCSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 383.41, ALogP 0.54, HBA 9, HBD 4, PSA 125.55, QED 0.51
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCc5ccccc54)ncnc32)[C@H](O)[C@@H]1O
InChIKey: FSKMJUWPFLDDRS-BYMDKACISA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor
Measurement: Ki = 22.2 nM (pChEMBL 7.650000095367432)
Descriptors: MW 383.41, ALogP 0.54, HBA 9, HBD 4, PSA 125.55, QED 0.51
Compound (SMILES): COc1cc2c(cc1OC)C(Nc1ncnc3c1ncn3[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)CC2
InChIKey: LWFNPZTWTORIMW-VFEVTHQJSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 443.46, ALogP 0.55, HBA 11, HBD 4, PSA 144.01, QED 0.43
Compound (SMILES): COc1cc2c(c(OC)c1OC)C(Nc1ncnc3c1ncn3[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)CC2
InChIKey: WSJZOIUYKXZXDC-XLWGYRBHSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor
Measurement: Ki = 1525 nM (pChEMBL 5.820000171661377)
Descriptors: MW 473.49, ALogP 0.56, HBA 12, HBD 4, PSA 153.24, QED 0.38
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCc5cc6c(cc54)OCO6)ncnc32)[C@H](O)[C@@H]1O
InChIKey: OEIZOYDXWDYTCO-CFIDXFGRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor
Measurement: Ki = 50.5 nM (pChEMBL 7.300000190734863)
Descriptors: MW 427.42, ALogP 0.27, HBA 11, HBD 4, PSA 144.01, QED 0.46
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4Cc5ccccc5C4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: NKTIWTYWGRTWOE-NVQRDWNXSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor
Measurement: Ki = 23.8 nM (pChEMBL 7.619999885559082)
Descriptors: MW 383.41, ALogP 0.02, HBA 9, HBD 4, PSA 125.55, QED 0.5
Compound (SMILES): COc1cc2c(cc1OC)CC(Nc1ncnc3c1ncn3[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C2
InChIKey: PILRJYSWCIRUKA-QTQZEZTPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor
Measurement: Ki = 4.98 nM (pChEMBL 8.300000190734863)
Descriptors: MW 443.46, ALogP 0.03, HBA 11, HBD 4, PSA 144.01, QED 0.41
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCc5cc(O)ccc54)ncnc32)[C@H](O)[C@@H]1O
InChIKey: VGUMDIPNXQFLGI-XTMLTMLVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor
Measurement: Ki = 42.3 nM (pChEMBL 7.369999885559082)
Descriptors: MW 399.41, ALogP 0.24, HBA 10, HBD 5, PSA 145.78, QED 0.42
Compound (SMILES): CCOc1ccc2c(c1)CCC2Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: RJQWYWWAUXUROK-BWZSZYTASA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor
Measurement: Ki = 33.4 nM (pChEMBL 7.480000019073486)
Descriptors: MW 427.46, ALogP 0.94, HBA 10, HBD 4, PSA 134.78, QED 0.45
Compound (SMILES): CCCOc1ccc2c(c1)CCC2Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: UWTTXYWKHZQTKW-SYDIUPFYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor
Measurement: Ki = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 441.49, ALogP 1.33, HBA 10, HBD 4, PSA 134.78, QED 0.43
Compound (SMILES): CC(C)COc1ccc2c(c1)CCC2Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: NQACQLBQKCGMLQ-OPIJFSDVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 455.52, ALogP 1.57, HBA 10, HBD 4, PSA 134.78, QED 0.42
Compound (SMILES): CCCCCOc1ccc2c(c1)CCC2Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: OWQWQBMVZOWMLP-RDNHWZOISA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 469.54, ALogP 2.11, HBA 10, HBD 4, PSA 134.78, QED 0.35
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCc5cc(Cl)ccc54)ncnc32)[C@H](O)[C@@H]1O
InChIKey: LWSLSFIOFQAXJJ-XTMLTMLVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 417.85, ALogP 1.19, HBA 9, HBD 4, PSA 125.55, QED 0.5
Compound (SMILES): Sc1nc2ccc(-n3ccnc3)cc2n1C1CCCC1
InChIKey: AUTNPBPPDBWRNC-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to Homo sapiens (human) progesterone receptor
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 284.39, ALogP 3.63, HBA 5, HBD 1, PSA 35.64, QED 0.73
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(-c2cc(=O)cc(C)o2)cc1
InChIKey: JDDZXCLIYUGMMY-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Inhibition of Calcium channel in Cavia porcellus albino (guinea pig) ileocecal SMC assessed as inhibition of 80 mM KCl-induced contraction
Measurement: IC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 437.49, ALogP 3.98, HBA 7, HBD 1, PSA 94.84, QED 0.68
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cc(=O)cc(-c2ccccc2)o1
InChIKey: WBAJWMOLLBVXAV-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Inhibition of Calcium channel in Cavia porcellus albino (guinea pig) ileocecal SMC assessed as inhibition of 80 mM KCl-induced contraction
Measurement: IC50 = 3240 nM (pChEMBL 5.489999771118164)
Descriptors: MW 423.47, ALogP 3.67, HBA 7, HBD 1, PSA 94.84, QED 0.71
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cc(=O)cc(C)o1
InChIKey: QXWLIKHIDHUUKF-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Inhibition of Calcium channel in Cavia porcellus albino (guinea pig) ileocecal SMC assessed as inhibition of 80 mM KCl-induced contraction
Measurement: IC50 = 35900 nM (pChEMBL 4.449999809265137)
Descriptors: MW 361.39, ALogP 2.31, HBA 7, HBD 1, PSA 94.84, QED 0.8
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(-c2cc(=O)cc(-c3ccccc3)o2)cc1
InChIKey: BXTQTMOVMIQASO-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Inhibition of Calcium channel in Cavia porcellus albino (guinea pig) ileocecal SMC assessed as inhibition of 80 mM KCl-induced contraction
Measurement: IC50 = 94400 nM (pChEMBL 4.03000020980835)
Descriptors: MW 485.54, ALogP 4.94, HBA 7, HBD 1, PSA 94.84, QED 0.49
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(-c2cc(=O)cc(C)o2)cc1
InChIKey: JSNMKIAPFVDYAS-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Inhibition of Calcium channel in Cavia porcellus albino (guinea pig) ileocecal SMC assessed as inhibition of 80 mM KCl-induced contraction
Measurement: IC50 = 86100 nM (pChEMBL 4.070000171661377)
Descriptors: MW 423.47, ALogP 3.59, HBA 7, HBD 1, PSA 94.84, QED 0.73
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cc(=O)cc(-c2ccccc2)o1
InChIKey: XKIPQPFHDQNASZ-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Inhibition of Calcium channel in Cavia porcellus albino (guinea pig) ileocecal SMC assessed as inhibition of 80 mM KCl-induced contraction
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 409.44, ALogP 3.28, HBA 7, HBD 1, PSA 94.84, QED 0.76
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cc(=O)cc(C)o1
InChIKey: JKDZLSDCMGLVCI-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Inhibition of Calcium channel in Cavia porcellus albino (guinea pig) ileocecal SMC assessed as inhibition of 80 mM KCl-induced contraction
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 347.37, ALogP 1.92, HBA 7, HBD 1, PSA 94.84, QED 0.83
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(-c2cc(=O)cc(-c3ccccc3)o2)cc1
InChIKey: YKLPWVUFMXZKHB-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Inhibition of Calcium channel in Cavia porcellus albino (guinea pig) ileocecal SMC assessed as inhibition of 80 mM KCl-induced contraction
Measurement: IC50 = 4710 nM (pChEMBL 5.329999923706055)
Descriptors: MW 471.51, ALogP 4.55, HBA 7, HBD 1, PSA 94.84, QED 0.55