lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)OCc1ccccc1)C(N)=O
InChIKey: LQJPWGKMZYVFGZ-SDHOMARFSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant cathepsin-L (unknown origin) using Z-Phe-Arg-AMC as substrate by fluorescence assay
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 554.69, ALogP 1.24, HBA 7, HBD 6, PSA 191.66, QED 0.15
Compound (SMILES): COc1cc(O)ccc1/C=C/C(=O)c1ccc(F)cc1
InChIKey: ORZOHKUZXRJGEK-WEVVVXLNSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B (unknown origin) using RR-AMC as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 95090 nM (pChEMBL 4.019999980926514)
Descriptors: MW 272.27, ALogP 3.44, HBA 3, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): COc1cc(O)ccc1/C=C/C(=O)c1ccc(NC(C)=O)cc1
InChIKey: KJWLHPOVTLXUQC-UXBLZVDNSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B (unknown origin) using RR-AMC as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 46810 nM (pChEMBL 4.329999923706055)
Descriptors: MW 311.34, ALogP 3.26, HBA 4, HBD 2, PSA 75.63, QED 0.66
Compound (SMILES): COc1cc(O)ccc1/C=C/C(=O)c1ccc(N)cc1
InChIKey: GTYJFYYDHLXILQ-WEVVVXLNSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B (unknown origin) using RR-AMC as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 76470 nM (pChEMBL 4.119999885559082)
Descriptors: MW 269.3, ALogP 2.88, HBA 4, HBD 2, PSA 72.55, QED 0.51
Compound (SMILES): COc1cc(O)ccc1C(=O)/C=C/c1ccc(F)cc1
InChIKey: FBDKBUZMOCDNPR-RUDMXATFSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B (unknown origin) using RR-AMC as substrate after 30 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 272.28, ALogP 3.44, HBA 3, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): O=C(/C=C/c1ccc(N2CCCC2)cc1)c1ccc(O)cc1
InChIKey: VXLYMPKTVKYQMC-LFYBBSHMSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B (unknown origin) using RR-AMC as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 293.37, ALogP 3.89, HBA 3, HBD 1, PSA 40.54, QED 0.69
Compound (SMILES): O=C(/C=C/c1ccc(N2CCCC2)cc1)c1ccc(O)cc1O
InChIKey: QTFHMBIGUFBINV-BJMVGYQFSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B (unknown origin) using RR-AMC as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 28670 nM (pChEMBL 4.539999961853027)
Descriptors: MW 309.37, ALogP 3.59, HBA 4, HBD 2, PSA 60.77, QED 0.67
Compound (SMILES): O=C(/C=C/c1ccc(N2CCCC2)cc1)c1ccc(F)cc1
InChIKey: SVNHQWWCFDSCRH-LFYBBSHMSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B (unknown origin) using RR-AMC as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 54290 nM (pChEMBL 4.260000228881836)
Descriptors: MW 295.36, ALogP 4.32, HBA 2, HBD 0, PSA 20.31, QED 0.62
Compound (SMILES): O=C(/C=C/c1ccc(N2CCCC2)cc1)c1ccc([N+](=O)[O-])cc1
InChIKey: SUEVSWHILZNECV-LFYBBSHMSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B (unknown origin) using RR-AMC as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 28950 nM (pChEMBL 4.539999961853027)
Descriptors: MW 322.36, ALogP 4.09, HBA 4, HBD 0, PSA 63.45, QED 0.36
Compound (SMILES): C=C(C)[C@@H]1[C@@H]2O[C@@H]2[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(\C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O
InChIKey: GTXURSDLUXIYCG-NMDGECQMSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at human estrogen receptor-beta by yeast two-hybrid assay in presence of SRC1
Measurement: EC50 = 4680 nM (pChEMBL 5.329999923706055)
Descriptors: MW 484.68, ALogP 6.48, HBA 3, HBD 2, PSA 87.13, QED 0.22
Compound (SMILES): C/C(=C/C(=O)C[C@@H](C)[C@]1(C)CC[C@@]2(C)C3=CCC4C(C)(C)C(=O)CC[C@]4(C)[C@@H]3CCC21)C(=O)O
InChIKey: RLFZYZCGNMPIGP-TUUKAEIKSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at human estrogen receptor-beta by yeast two-hybrid assay in presence of SRC1
Measurement: EC50 = 2760 nM (pChEMBL 5.559999942779541)
Descriptors: MW 468.68, ALogP 6.79, HBA 3, HBD 1, PSA 71.44, QED 0.36
Compound (SMILES): C/C(=C/C(=O)C[C@@H](C)[C@]1(C)CC[C@@]2(C)C3=CCC4C(C)(C)[C@H](O)CC[C@]4(C)[C@@H]3CC=C21)C(=O)O
InChIKey: CQTHQCHQGAZGNF-YCPSEIKRSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at human estrogen receptor-beta by yeast two-hybrid assay in presence of SRC1
Measurement: EC50 = 17690 nM (pChEMBL 4.75)
Descriptors: MW 468.68, ALogP 6.5, HBA 3, HBD 2, PSA 74.6, QED 0.36
Compound (SMILES): CC(C)(O)c1ccc2c(c1)C(=O)C[C@H]1[C@@](C)(C(=O)O)CCC[C@]21C
InChIKey: MXPXAZNVQUWDFH-AHRSYUTCSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at human estrogen receptor-beta by yeast two-hybrid assay in presence of SRC1
Measurement: EC50 = 4280 nM (pChEMBL 5.369999885559082)
Descriptors: MW 330.42, ALogP 3.65, HBA 3, HBD 2, PSA 74.6, QED 0.87
Compound (SMILES): C=CCc1ccc(OC)c(-c2cc(C=O)cc(O)c2O)c1
InChIKey: XUHOPCGXTWWZNK-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at human estrogen receptor-beta by yeast two-hybrid assay in presence of SRC1
Measurement: EC50 = 49210 nM (pChEMBL 4.309999942779541)
Descriptors: MW 284.31, ALogP 3.31, HBA 4, HBD 2, PSA 66.76, QED 0.5
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5ccccc5)C4)C[C@@H]3C(=O)O)c2c1
InChIKey: VSLZNKFMVLGHTG-VGXUOWJOSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 474.6, ALogP 5.03, HBA 5, HBD 2, PSA 82.89, QED 0.48
Compound (SMILES): Nc1nc(N)c2cc(Nc3ccccc3)cnc2n1
InChIKey: QRLDJBQAEOLLOW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii DHFR
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 252.28, ALogP 1.93, HBA 6, HBD 3, PSA 102.74, QED 0.64
Compound (SMILES): COc1ccc(Nc2cnc3nc(N)nc(N)c3c2)cc1
InChIKey: OVWODHJGJGNRMS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii DHFR
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 282.31, ALogP 1.94, HBA 7, HBD 3, PSA 111.97, QED 0.67
Compound (SMILES): COc1ccccc1Nc1cnc2nc(N)nc(N)c2c1
InChIKey: VOEHQCAZWZCCJK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii DHFR
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 282.31, ALogP 1.94, HBA 7, HBD 3, PSA 111.97, QED 0.67
Compound (SMILES): COc1ccc(OC)c(Nc2cnc3nc(N)nc(N)c3c2)c1
InChIKey: LTABRPIQAWVNMB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii DHFR
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 312.33, ALogP 1.95, HBA 8, HBD 3, PSA 121.2, QED 0.67
Compound (SMILES): COc1cc(Nc2cnc3nc(N)nc(N)c3c2)cc(OC)c1OC
InChIKey: WDCFSDQMNTUJTI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii DHFR
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 342.36, ALogP 1.96, HBA 9, HBD 3, PSA 130.43, QED 0.64
Compound (SMILES): Cc1ccc(Nc2cnc3nc(N)nc(N)c3c2)cc1
InChIKey: VGNVQPHGGGPFOG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii DHFR
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 266.31, ALogP 2.24, HBA 6, HBD 3, PSA 102.74, QED 0.66
Compound (SMILES): CC(C)c1ccc(Nc2cnc3nc(N)nc(N)c3c2)cc1
InChIKey: NHLKIMKKGYOGCN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii DHFR
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 294.36, ALogP 3.06, HBA 6, HBD 3, PSA 102.74, QED 0.69
Compound (SMILES): Nc1nc(N)c2cc(Nc3ccc4ccccc4c3)cnc2n1
InChIKey: CACNBTSCHPWYIF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii DHFR
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 302.34, ALogP 3.09, HBA 6, HBD 3, PSA 102.74, QED 0.53
Compound (SMILES): Nc1nc(N)c2cc(Nc3ccc([N+](=O)[O-])cc3)cnc2n1
InChIKey: LNMAKCSDDGSEEK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii DHFR
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 297.28, ALogP 1.84, HBA 8, HBD 3, PSA 145.88, QED 0.49
Compound (SMILES): Nc1nc(N)c2cc(Nc3cccc4ccccc34)cnc2n1
InChIKey: FYVJZXPAFGSBNJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii DHFR
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 302.34, ALogP 3.09, HBA 6, HBD 3, PSA 102.74, QED 0.53
Compound (SMILES): Nc1nc(N)c2cc(Nc3cc(F)ccc3F)cnc2n1
InChIKey: QDHSKZROUGYRTF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii DHFR
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 288.26, ALogP 2.21, HBA 6, HBD 3, PSA 102.74, QED 0.67
Compound (SMILES): Nc1nc(N)c2cc(Nc3cc(F)c(F)c(F)c3)cnc2n1
InChIKey: HYKGQJLFIDTHOT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii DHFR
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 306.25, ALogP 2.35, HBA 6, HBD 3, PSA 102.74, QED 0.63
Compound (SMILES): CN(c1ccccc1)c1cnc2nc(N)nc(N)c2c1
InChIKey: GPOMGDQKAATFBU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii DHFR
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 266.31, ALogP 1.96, HBA 6, HBD 2, PSA 93.95, QED 0.74
Compound (SMILES): COc1ccc(N(C)c2cnc3nc(N)nc(N)c3c2)cc1
InChIKey: JAUGLIIONGIVLY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii DHFR
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 296.33, ALogP 1.97, HBA 7, HBD 2, PSA 103.18, QED 0.76
Compound (SMILES): COc1ccccc1N(C)c1cnc2nc(N)nc(N)c2c1
InChIKey: VBVFXSHWSFXPGU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii DHFR
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 296.33, ALogP 1.97, HBA 7, HBD 2, PSA 103.18, QED 0.76
Compound (SMILES): COc1ccc(OC)c(N(C)c2cnc3nc(N)nc(N)c3c2)c1
InChIKey: VHKILYSDDJYXFA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii DHFR
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 326.36, ALogP 1.97, HBA 8, HBD 2, PSA 112.41, QED 0.75
Compound (SMILES): COc1cc(N(C)c2cnc3nc(N)nc(N)c3c2)cc(OC)c1OC
InChIKey: LXUURPGAYDBQPD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii DHFR
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 356.39, ALogP 1.98, HBA 9, HBD 2, PSA 121.64, QED 0.71
Compound (SMILES): Cc1ccc(N(C)c2cnc3nc(N)nc(N)c3c2)cc1
InChIKey: BBPMPWKCKBBSCO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii DHFR
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 280.34, ALogP 2.27, HBA 6, HBD 2, PSA 93.95, QED 0.75
Compound (SMILES): CC(C)c1ccc(N(C)c2cnc3nc(N)nc(N)c3c2)cc1
InChIKey: CRSDIJKYSOUKQH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver DHFR
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 308.39, ALogP 3.08, HBA 6, HBD 2, PSA 93.95, QED 0.77
Compound (SMILES): CN(c1ccc([N+](=O)[O-])cc1)c1cnc2nc(N)nc(N)c2c1
InChIKey: CBGWOWSQMCIROE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii DHFR
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 311.31, ALogP 1.87, HBA 8, HBD 2, PSA 137.09, QED 0.55
Compound (SMILES): CN(c1cnc2nc(N)nc(N)c2c1)c1cccc2ccccc12
InChIKey: QNASXWBMQABDSW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii DHFR
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 316.37, ALogP 3.11, HBA 6, HBD 2, PSA 93.95, QED 0.59
Compound (SMILES): CN(c1cnc2nc(N)nc(N)c2c1)c1cc(F)ccc1F
InChIKey: WXYWNFGIXCPAJG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii DHFR
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 302.29, ALogP 2.24, HBA 6, HBD 2, PSA 93.95, QED 0.75
Compound (SMILES): CN(c1cc(F)c(F)c(F)c1)c1cnc2nc(N)nc(N)c2c1
InChIKey: RYXUPKGYPPPMSC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii DHFR
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 320.28, ALogP 2.37, HBA 6, HBD 2, PSA 93.95, QED 0.7
Compound (SMILES): N#Cc1c(-c2ccc(Cl)cc2)nc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)[nH]c1=O
InChIKey: AHYCTVUVTZKPOE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 6 hrs at 4 degC measured for 10 to 100 secs by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 475.94, ALogP 2.34, HBA 7, HBD 3, PSA 158.8, QED 0.36
Compound (SMILES): CNS(=O)(=O)c1ccc(NC(=O)CSc2nc(-c3ccc(Cl)cc3)c(C#N)c(=O)[nH]2)cc1
InChIKey: JBELNNSDELGAKY-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant carboxy-terminal his-tagged LDHA (1 to 331) expressed in Escherichia coli using pyruvate as substrate after 10 mins by UV endpoint analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 489.97, ALogP 2.6, HBA 7, HBD 3, PSA 144.81, QED 0.34
Compound (SMILES): N#Cc1c(-c2ccc(Cl)cc2)nc(SCC(=O)Nc2ccc(Cl)cc2)[nH]c1=O
InChIKey: LLJNPURKRDSUGG-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant carboxy-terminal his-tagged LDHA (1 to 331) expressed in Escherichia coli using pyruvate as substrate after 10 mins by UV endpoint analysis
Measurement: IC50 = 55700 nM (pChEMBL 4.25)
Descriptors: MW 431.3, ALogP 4.35, HBA 5, HBD 2, PSA 98.64, QED 0.46
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5ccccc5F)C4)C[C@@H]3C(=O)O)c2c1
InChIKey: VQYHTDATYUEUAC-YAWCOSQYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 492.59, ALogP 5.17, HBA 5, HBD 2, PSA 82.89, QED 0.45
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5cccc(F)c5)C4)C[C@@H]3C(=O)O)c2c1
InChIKey: DPKYAJVQQQPMFX-YTCJXQCFSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 492.59, ALogP 5.17, HBA 5, HBD 2, PSA 82.89, QED 0.45
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5c(F)cccc5F)C4)C[C@@H]3C(=O)O)c2c1
InChIKey: FZLRGYMRPZHZOB-AAWLLVPVSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 2930 nM (pChEMBL 5.53000020980835)
Descriptors: MW 510.58, ALogP 5.3, HBA 5, HBD 2, PSA 82.89, QED 0.43
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5cc(F)ccc5F)C4)C[C@@H]3C(=O)O)c2c1
InChIKey: ZHEWFNDKFYBUDO-SGUQQXKUSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 510.58, ALogP 5.3, HBA 5, HBD 2, PSA 82.89, QED 0.43
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5cc(F)cc(F)c5)C4)C[C@@H]3C(=O)O)c2c1
InChIKey: PYHPYRVGHHVGEC-FYDYYVQNSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 510.58, ALogP 5.3, HBA 5, HBD 2, PSA 82.89, QED 0.43
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5cc(F)cc(F)c5F)C4)C[C@@H]3C(=O)O)c2c1
InChIKey: FMGHAHWYQIMECX-KDVJIWFNSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 528.57, ALogP 5.44, HBA 5, HBD 2, PSA 82.89, QED 0.38
Compound (SMILES): CC(C)c1ccc(NC(=O)CSc2nc(-c3ccc(Cl)cc3)c(C#N)c(=O)[nH]2)cc1
InChIKey: BQIMMUPCBDQKDK-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant carboxy-terminal his-tagged LDHA (1 to 331) expressed in Escherichia coli using pyruvate as substrate after 10 mins by UV endpoint analysis
Measurement: IC50 = 22600 nM (pChEMBL 4.650000095367432)
Descriptors: MW 438.94, ALogP 4.82, HBA 5, HBD 2, PSA 98.64, QED 0.42
Compound (SMILES): N#Cc1c(-c2ccc(Cl)cc2)nc(SCC(=O)Nc2cccc(Cl)c2)[nH]c1=O
InChIKey: QCUMFHHCRDZVKR-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant carboxy-terminal his-tagged LDHA (1 to 331) expressed in Escherichia coli using pyruvate as substrate after 10 mins by UV endpoint analysis
Measurement: IC50 = 55800 nM (pChEMBL 4.25)
Descriptors: MW 431.3, ALogP 4.35, HBA 5, HBD 2, PSA 98.64, QED 0.46
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)CSc1nc(-c2ccc(Cl)cc2)c(C#N)c(=O)[nH]1
InChIKey: YSUWODDHSSPHAV-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant carboxy-terminal his-tagged LDHA (1 to 331) expressed in Escherichia coli using pyruvate as substrate after 10 mins by UV endpoint analysis
Measurement: IC50 = 50200 nM (pChEMBL 4.300000190734863)
Descriptors: MW 445.33, ALogP 4.65, HBA 5, HBD 2, PSA 98.64, QED 0.44
Compound (SMILES): N#Cc1c(-c2ccc(Cl)cc2)nc(SCC(=O)Nc2ccc(F)c(Cl)c2)[nH]c1=O
InChIKey: FLNKEBHUYOZBHR-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant carboxy-terminal his-tagged LDHA (1 to 331) expressed in Escherichia coli using pyruvate as substrate after 10 mins by UV endpoint analysis
Measurement: IC50 = 46800 nM (pChEMBL 4.329999923706055)
Descriptors: MW 449.29, ALogP 4.49, HBA 5, HBD 2, PSA 98.64, QED 0.44
Compound (SMILES): Cc1ccc(NC(=O)CSc2nc(-c3ccc(Cl)cc3)c(C#N)c(=O)[nH]2)cc1Cl
InChIKey: FMHBZBTWXBKNSS-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant carboxy-terminal his-tagged LDHA (1 to 331) expressed in Escherichia coli using pyruvate as substrate after 10 mins by UV endpoint analysis
Measurement: IC50 = 27600 nM (pChEMBL 4.559999942779541)
Descriptors: MW 445.33, ALogP 4.65, HBA 5, HBD 2, PSA 98.64, QED 0.44
Compound (SMILES): COc1ccc(NC(=O)CSc2nc(-c3ccc(Cl)cc3)c(C#N)c(=O)[nH]2)cc1Cl
InChIKey: GRVUDEJFCXAUOB-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant carboxy-terminal his-tagged LDHA (1 to 331) expressed in Escherichia coli using pyruvate as substrate after 10 mins by UV endpoint analysis
Measurement: IC50 = 26500 nM (pChEMBL 4.579999923706055)
Descriptors: MW 461.33, ALogP 4.35, HBA 6, HBD 2, PSA 107.87, QED 0.42
Compound (SMILES): Cc1ccc(NC(=O)CSc2nc(-c3ccc(Cl)cc3)c(C#N)c(=O)[nH]2)cc1C
InChIKey: LVLFUMLKOBULIR-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant carboxy-terminal his-tagged LDHA (1 to 331) expressed in Escherichia coli using pyruvate as substrate after 10 mins by UV endpoint analysis
Measurement: IC50 = 38600 nM (pChEMBL 4.409999847412109)
Descriptors: MW 424.91, ALogP 4.31, HBA 5, HBD 2, PSA 98.64, QED 0.47
Compound (SMILES): N#Cc1c(-c2ccccc2)nc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)[nH]c1=O
InChIKey: AVLZXGPNSNUAOM-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Binding affinity to human recombinant carboxy-terminal avi-tagged LDHA (1 to 331) expressed in Escherichia coli by surface plasmon resonance analysis presence of NADH
Measurement: Kd = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 441.49, ALogP 1.69, HBA 7, HBD 3, PSA 158.8, QED 0.39
Compound (SMILES): CC(Sc1nc(-c2ccc(Cl)cc2)c(C#N)c(=O)[nH]1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: JDIGFAGHWNBGPU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 6 hrs at 4 degC measured for 10 to 100 secs by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 489.97, ALogP 2.73, HBA 7, HBD 3, PSA 158.8, QED 0.35
Compound (SMILES): CC(Sc1nc(-c2ccc(Cl)c(Cl)c2)c(C#N)c(=O)[nH]1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: YDJOCTZRWDYNJT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 6 hrs at 4 degC measured for 10 to 100 secs by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 524.41, ALogP 3.38, HBA 7, HBD 3, PSA 158.8, QED 0.33
Compound (SMILES): CC(Sc1nc(-c2ccc(Cl)c(F)c2)c(C#N)c(=O)[nH]1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: DGPLKIFFYFAJEC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 6 hrs at 4 degC measured for 10 to 100 secs by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 507.96, ALogP 2.87, HBA 7, HBD 3, PSA 158.8, QED 0.34
Compound (SMILES): CCC(Sc1nc(-c2ccc(Cl)cc2)c(C#N)c(=O)[nH]1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: ODSOYVBTFLGOHM-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Binding affinity to human recombinant carboxy-terminal avi-tagged LDHA (1 to 331) expressed in Escherichia coli by surface plasmon resonance analysis presence of NADH
Measurement: Kd = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 503.99, ALogP 3.12, HBA 7, HBD 3, PSA 158.8, QED 0.33
Compound (SMILES): CCC(Sc1nc(-c2cccc(OC)c2)c(C#N)c(=O)[nH]1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: DLDDCGAZVYQHHN-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Binding affinity to human recombinant carboxy-terminal avi-tagged LDHA (1 to 331) expressed in Escherichia coli by surface plasmon resonance analysis presence of NADH
Measurement: Kd = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 499.57, ALogP 2.47, HBA 8, HBD 3, PSA 168.03, QED 0.31
Compound (SMILES): CC(C)(C)OC(=O)N1CC2CCC(C1)N2c1ncc(OCc2ccc(S(C)(=O)=O)cc2)cn1
InChIKey: BJEUXFJYQJIXBY-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Displacement of [3H]-N-(2-fluoro-4-methylsulfonyl-phenyl)-6-[4-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-piperidyl]-5-nitro-pyrimidin-4-amine from mouse GPR119 overexpressed in baculovirus infected Sf21 cell membranes after 120 mins by scintillation counting analysis
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 474.58, ALogP 3.05, HBA 8, HBD 0, PSA 101.93, QED 0.65
Compound (SMILES): CC(C)(C)OC(=O)N1C2CCC1CN(c1ncc(OCc3ccc(S(C)(=O)=O)cc3)cn1)C2
InChIKey: WZLWVBSNBCURMT-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Displacement of [3H]-N-(2-fluoro-4-methylsulfonyl-phenyl)-6-[4-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-piperidyl]-5-nitro-pyrimidin-4-amine from mouse GPR119 overexpressed in baculovirus infected Sf21 cell membranes after 120 mins by scintillation counting analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 474.58, ALogP 3.05, HBA 8, HBD 0, PSA 101.93, QED 0.65
Compound (SMILES): CC(C)(C)OC(=O)N1C2CCC1CN(c1ncc(OCc3ccncc3C#N)cn1)C2
InChIKey: HWNIBXURQQWAOI-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Displacement of [3H]-N-(2-fluoro-4-methylsulfonyl-phenyl)-6-[4-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-piperidyl]-5-nitro-pyrimidin-4-amine from mouse GPR119 overexpressed in baculovirus infected Sf21 cell membranes after 120 mins by scintillation counting analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 422.49, ALogP 2.91, HBA 8, HBD 0, PSA 104.47, QED 0.74
Compound (SMILES): N#Cc1cnccc1COc1cnc(N2CCN(C(=O)OC3CC(F)(F)C3(F)F)CC2)nc1
InChIKey: XIRILMVYBXFZOO-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 overexpressed in HEK293S cells assessed as change in cAMP level after 45 mins by HTRF assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 466.4, ALogP 2.62, HBA 8, HBD 0, PSA 104.47, QED 0.62
Compound (SMILES): C[C@@H]1CN(C(=O)OC2CC(F)(F)C2(F)F)CCN1c1ncc(OCc2ccncc2C#N)cn1
InChIKey: DFBQZZNEWIABJW-FWJOYPJLSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 overexpressed in HEK293S cells assessed as change in cAMP level after 45 mins by HTRF assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 480.42, ALogP 3.01, HBA 8, HBD 0, PSA 104.47, QED 0.6
Compound (SMILES): N#Cc1cnccc1COc1cnc(N2CC3CCC(C2)N3C(=O)OC2CC(F)(F)C2(F)F)nc1
InChIKey: LUAODEFLCKGFIR-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Displacement of [3H]-N-(2-fluoro-4-methylsulfonyl-phenyl)-6-[4-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-piperidyl]-5-nitro-pyrimidin-4-amine from mouse GPR119 overexpressed in baculovirus infected Sf21 cell membranes after 120 mins by scintillation counting analysis
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 492.43, ALogP 3.15, HBA 8, HBD 0, PSA 104.47, QED 0.59
Compound (SMILES): N#Cc1cnccc1COc1cnc(N2CCN(C(=O)OCC(F)(F)F)CC2)nc1
InChIKey: VXEVEBMHWZDNOF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 422.37, ALogP 2.14, HBA 8, HBD 0, PSA 104.47, QED 0.72
Compound (SMILES): N#Cc1cnccc1COc1cnc(N2CC3CCC(C2)N3C(=O)OCC(F)(F)F)nc1
InChIKey: SFQBQYYGWHSCJC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 448.41, ALogP 2.67, HBA 8, HBD 0, PSA 104.47, QED 0.69
Compound (SMILES): CC(C)c1nc(N2CCN(c3ncc(OCc4ccncc4C#N)cn3)CC2)no1
InChIKey: TVBGGIHNBOONNF-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 overexpressed in HEK293S cells assessed as change in cAMP level after 45 mins by HTRF assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 406.45, ALogP 2.16, HBA 10, HBD 0, PSA 117.09, QED 0.6
Compound (SMILES): CC(C)c1nc(N2C3CCC2CN(c2ncc(OCc4ccncc4C#N)cn2)C3)no1
InChIKey: XWHMJALQCFBYAY-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 overexpressed in HEK293S cells assessed as change in cAMP level after 45 mins by HTRF assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 432.49, ALogP 2.69, HBA 10, HBD 0, PSA 117.09, QED 0.58
Compound (SMILES): Cc1ccc2nc(NC(=O)CCCc3ccccc3)sc(=O)c2c1
InChIKey: VQQSHXDVKOUEBL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in mitochondria-enriched Sprague-Dawley rat liver fractions using p-tyramine as substrate incubated for 30 mins prior to substrate addition measured for 45 mins by amplex red reagent-based microplate fluorescence reader analysis
Measurement: IC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 338.43, ALogP 3.93, HBA 4, HBD 1, PSA 59.06, QED 0.77
Compound (SMILES): O=C(CCCc1ccccc1)Nc1nc2ccc(Cl)cc2c(=O)s1
InChIKey: RKCCGKZSUPERQC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in mitochondria-enriched Sprague-Dawley rat liver fractions using p-tyramine as substrate incubated for 30 mins prior to substrate addition measured for 45 mins by amplex red reagent-based microplate fluorescence reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.85, ALogP 4.27, HBA 4, HBD 1, PSA 59.06, QED 0.74
Compound (SMILES): O=C(CCCc1ccccc1)Nc1nc2ccc(Br)cc2c(=O)s1
InChIKey: CHIDPRFFMYMGQG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in mitochondria-enriched Sprague-Dawley rat liver fractions using p-tyramine as substrate incubated for 30 mins prior to substrate addition measured for 45 mins by amplex red reagent-based microplate fluorescence reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.3, ALogP 4.38, HBA 4, HBD 1, PSA 59.06, QED 0.69
Compound (SMILES): O=C(CCCc1ccccc1)Nc1nc2cc(Cl)ccc2c(=O)s1
InChIKey: FWNYCNZFSIUYOA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in mitochondria-enriched Sprague-Dawley rat liver fractions using p-tyramine as substrate incubated for 30 mins prior to substrate addition measured for 45 mins by amplex red reagent-based microplate fluorescence reader analysis
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 358.85, ALogP 4.27, HBA 4, HBD 1, PSA 59.06, QED 0.74
Compound (SMILES): O=C(CCCc1ccccc1)Nc1nc2ccsc2c(=O)s1
InChIKey: PTIAQKMBSAVDRM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in mitochondria-enriched Sprague-Dawley rat liver fractions using p-tyramine as substrate incubated for 30 mins prior to substrate addition measured for 45 mins by amplex red reagent-based microplate fluorescence reader analysis
Measurement: IC50 = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 330.43, ALogP 3.68, HBA 5, HBD 1, PSA 59.06, QED 0.78
Compound (SMILES): O=C(CCCc1ccccc1)Nc1nc2sccc2c(=O)s1
InChIKey: IYRBFSDYGUWBKM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in mitochondria-enriched Sprague-Dawley rat liver fractions using p-tyramine as substrate incubated for 30 mins prior to substrate addition measured for 45 mins by amplex red reagent-based microplate fluorescence reader analysis
Measurement: IC50 = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 330.43, ALogP 3.68, HBA 5, HBD 1, PSA 59.06, QED 0.78
Compound (SMILES): Cc1sc2nc(NC(=O)CCCc3ccccc3)sc(=O)c2c1C
InChIKey: MTHSIXCBKRNQNR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in mitochondria-enriched Sprague-Dawley rat liver fractions using p-tyramine as substrate incubated for 30 mins prior to substrate addition measured for 45 mins by amplex red reagent-based microplate fluorescence reader analysis
Measurement: IC50 = 26.6 nM (pChEMBL 7.579999923706055)
Descriptors: MW 358.49, ALogP 4.3, HBA 5, HBD 1, PSA 59.06, QED 0.74
Compound (SMILES): O=C(CCc1ccc(Cl)c(Cl)c1)Nc1nc2ccccc2c(=O)s1
InChIKey: MCRDXGMMTOOMMQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in mitochondria-enriched Sprague-Dawley rat liver fractions using p-tyramine as substrate incubated for 30 mins prior to substrate addition measured for 45 mins by amplex red reagent-based microplate fluorescence reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.27, ALogP 4.53, HBA 4, HBD 1, PSA 59.06, QED 0.72
Compound (SMILES): O=C(CCc1ccccc1F)Nc1nc2ccccc2c(=O)s1
InChIKey: LFCHBFYVTBLJSK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in mitochondria-enriched Sprague-Dawley rat liver fractions using p-tyramine as substrate incubated for 30 mins prior to substrate addition measured for 45 mins by amplex red reagent-based microplate fluorescence reader analysis
Measurement: IC50 = 725 nM (pChEMBL 6.139999866485596)
Descriptors: MW 328.37, ALogP 3.37, HBA 4, HBD 1, PSA 59.06, QED 0.8
Compound (SMILES): O=C(CCc1ccccc1Br)Nc1nc2ccccc2c(=O)s1
InChIKey: DYLRLQKNGUWTPT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in mitochondria-enriched Sprague-Dawley rat liver fractions using p-tyramine as substrate incubated for 30 mins prior to substrate addition measured for 45 mins by amplex red reagent-based microplate fluorescence reader analysis
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 389.27, ALogP 3.99, HBA 4, HBD 1, PSA 59.06, QED 0.73
Compound (SMILES): O=C(COc1cccc(Cl)c1)Nc1nc2ccccc2c(=O)s1
InChIKey: CIQHHSCFGBYAIB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in mitochondria-enriched Sprague-Dawley rat liver fractions using p-tyramine as substrate incubated for 30 mins prior to substrate addition measured for 45 mins by amplex red reagent-based microplate fluorescence reader analysis
Measurement: IC50 = 661 nM (pChEMBL 6.179999828338623)
Descriptors: MW 346.8, ALogP 3.33, HBA 5, HBD 1, PSA 68.29, QED 0.79
Compound (SMILES): COc1cccc(/C=C/C(=O)Nc2nc3ccccc3c(=O)s2)c1
InChIKey: GKNGOLCROAILJV-MDZDMXLPSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in mitochondria-enriched Sprague-Dawley rat liver fractions using p-tyramine as substrate incubated for 30 mins prior to substrate addition measured for 45 mins by amplex red reagent-based microplate fluorescence reader analysis
Measurement: IC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 338.39, ALogP 3.32, HBA 5, HBD 1, PSA 68.29, QED 0.74
Compound (SMILES): O=C(/C=C/c1cccc(Cl)c1)Nc1nc2ccccc2c(=O)s1
InChIKey: JLBHAAHMHBHDFS-CMDGGOBGSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in mitochondria-enriched Sprague-Dawley rat liver fractions using p-tyramine as substrate incubated for 30 mins prior to substrate addition measured for 45 mins by amplex red reagent-based microplate fluorescence reader analysis
Measurement: IC50 = 815 nM (pChEMBL 6.090000152587891)
Descriptors: MW 342.81, ALogP 3.96, HBA 4, HBD 1, PSA 59.06, QED 0.73
Compound (SMILES): COc1cccc(C#CC(=O)Nc2nc3ccccc3c(=O)s2)c1
InChIKey: LPEUVWWGKXQKNC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in mitochondria-enriched Sprague-Dawley rat liver fractions using p-tyramine as substrate incubated for 30 mins prior to substrate addition measured for 45 mins by amplex red reagent-based microplate fluorescence reader analysis
Measurement: IC50 = 73.9 nM (pChEMBL 7.130000114440918)
Descriptors: MW 336.37, ALogP 2.66, HBA 5, HBD 1, PSA 68.29, QED 0.73
Compound (SMILES): O=C(CCCc1ccccc1)Nc1nc2ccccc2c(=O)s1
InChIKey: QMBOZLGNPMVERZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in mitochondria-enriched Sprague-Dawley rat liver fractions using p-tyramine as substrate incubated for 30 mins prior to substrate addition measured for 45 mins by amplex red reagent-based microplate fluorescence reader analysis
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 324.4, ALogP 3.62, HBA 4, HBD 1, PSA 59.06, QED 0.78
Compound (SMILES): COc1cccc(CCCC(=O)Nc2nc3ccccc3c(=O)s2)c1
InChIKey: SHLPQUHKONZOAE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in mitochondria-enriched Sprague-Dawley rat liver fractions using p-tyramine as substrate incubated for 30 mins prior to substrate addition measured for 45 mins by amplex red reagent-based microplate fluorescence reader analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 354.43, ALogP 3.63, HBA 5, HBD 1, PSA 68.29, QED 0.73
Compound (SMILES): O=C(CCCc1cccc(Cl)c1)Nc1nc2ccccc2c(=O)s1
InChIKey: HNPMZWFOPYYMAH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in mitochondria-enriched Sprague-Dawley rat liver fractions using p-tyramine as substrate incubated for 30 mins prior to substrate addition measured for 45 mins by amplex red reagent-based microplate fluorescence reader analysis
Measurement: IC50 = 6880 nM (pChEMBL 5.159999847412109)
Descriptors: MW 358.85, ALogP 4.27, HBA 4, HBD 1, PSA 59.06, QED 0.74
Compound (SMILES): O=C(CCCc1ccc(Cl)c(Cl)c1)Nc1nc2ccccc2c(=O)s1
InChIKey: PASYOYBOSIYDEU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in mitochondria-enriched Sprague-Dawley rat liver fractions using p-tyramine as substrate incubated for 30 mins prior to substrate addition measured for 45 mins by amplex red reagent-based microplate fluorescence reader analysis
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 393.3, ALogP 4.92, HBA 4, HBD 1, PSA 59.06, QED 0.67
Compound (SMILES): O=C(C/C=C/c1ccccc1)Nc1nc2ccccc2c(=O)s1
InChIKey: BOVKXVYCLYUDJU-RMKNXTFCSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in mitochondria-enriched Sprague-Dawley rat liver fractions using p-tyramine as substrate incubated for 30 mins prior to substrate addition measured for 45 mins by amplex red reagent-based microplate fluorescence reader analysis
Measurement: IC50 = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 322.39, ALogP 3.7, HBA 4, HBD 1, PSA 59.06, QED 0.8
Compound (SMILES): COc1cccc(/C=C/CC(=O)Nc2nc3ccccc3c(=O)s2)c1
InChIKey: LBUAUZQZSWNSDK-FNORWQNLSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in mitochondria-enriched Sprague-Dawley rat liver fractions using p-tyramine as substrate incubated for 30 mins prior to substrate addition measured for 45 mins by amplex red reagent-based microplate fluorescence reader analysis
Measurement: IC50 = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 352.42, ALogP 3.71, HBA 5, HBD 1, PSA 68.29, QED 0.76
Compound (SMILES): O=C(C/C=C/c1cccc(Cl)c1)Nc1nc2ccccc2c(=O)s1
InChIKey: VFVRYMSPQLJZMY-GQCTYLIASA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in mitochondria-enriched Sprague-Dawley rat liver fractions using p-tyramine as substrate incubated for 30 mins prior to substrate addition measured for 45 mins by amplex red reagent-based microplate fluorescence reader analysis
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 356.83, ALogP 4.35, HBA 4, HBD 1, PSA 59.06, QED 0.76
Compound (SMILES): O=C(C/C=C/c1ccc(Cl)c(Cl)c1)Nc1nc2ccccc2c(=O)s1
InChIKey: ZKUGUZINKMZKQP-ONEGZZNKSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in mitochondria-enriched Sprague-Dawley rat liver fractions using p-tyramine as substrate incubated for 30 mins prior to substrate addition measured for 45 mins by amplex red reagent-based microplate fluorescence reader analysis
Measurement: IC50 = 4640 nM (pChEMBL 5.329999923706055)
Descriptors: MW 391.28, ALogP 5.01, HBA 4, HBD 1, PSA 59.06, QED 0.68
Compound (SMILES): Cc1c(CC(=O)O)c(-c2ccc(Cl)cc2)nn1Cc1ccccc1S(=O)(=O)c1ccccc1
InChIKey: ANJCDBTZMIILAS-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor (unknown origin) overexpressed in CHOK1 cell membranes assessed as inhibition of [35S]-GTPgammaS binding preincubated for 1 hr followed by 50 nM PGD2 and 0.1 nM [35S]-GTPgammaS addition measured after 2 hrs by liquid scintillation counting analysis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 480.97, ALogP 5.02, HBA 5, HBD 1, PSA 89.26, QED 0.4
Compound (SMILES): Cc1c(CC(=O)O)c(-c2ccncc2)nn1Cc1ccccc1S(=O)(=O)c1ccccc1
InChIKey: XRNSYBJMDSHXLW-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor (unknown origin) overexpressed in CHOK1 cell membranes assessed as inhibition of [35S]-GTPgammaS binding preincubated for 1 hr followed by 50 nM PGD2 and 0.1 nM [35S]-GTPgammaS addition measured after 2 hrs by liquid scintillation counting analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 447.52, ALogP 3.76, HBA 6, HBD 1, PSA 102.15, QED 0.46
Compound (SMILES): Cc1c(CC(=O)O)c(=O)[nH]n1Cc1ccccc1S(=O)(=O)c1ccccc1
InChIKey: VYGBUYKFDBCDJZ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor (unknown origin) overexpressed in CHOK1 cell membranes assessed as inhibition of [35S]-GTPgammaS binding preincubated for 1 hr followed by 50 nM PGD2 and 0.1 nM [35S]-GTPgammaS addition measured after 2 hrs by liquid scintillation counting analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 386.43, ALogP 1.99, HBA 5, HBD 2, PSA 109.23, QED 0.67
Compound (SMILES): Cc1c(Cc2ccccc2S(=O)(=O)c2ccccc2)c2cc(F)ccc2n1CC(=O)O
InChIKey: GHYFLKZMAHTBNE-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor (unknown origin) overexpressed in CHOK1 cell membranes assessed as inhibition of [35S]-GTPgammaS binding preincubated for 1 hr followed by 50 nM PGD2 and 0.1 nM [35S]-GTPgammaS addition measured after 2 hrs by liquid scintillation counting analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 437.49, ALogP 4.6, HBA 4, HBD 1, PSA 76.37, QED 0.48
Compound (SMILES): Cc1nn(Cc2ccccc2S(=O)(=O)c2ccccc2)c(C)c1CC(=O)O
InChIKey: STAAABGFPYEVCS-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor (unknown origin) overexpressed in CHOK1 cell membranes assessed as inhibition of [35S]-GTPgammaS binding preincubated for 1 hr followed by 50 nM PGD2 and 0.1 nM [35S]-GTPgammaS addition measured after 2 hrs by liquid scintillation counting analysis
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 384.46, ALogP 3.01, HBA 5, HBD 1, PSA 89.26, QED 0.71
Compound (SMILES): CCN(Cc1cccnc1)C(=O)CN(c1ccc(OC)nc1)S(=O)(=O)c1ccccc1C
InChIKey: KJPHTXTWFHVJIG-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]4-(2,6-Difluoro-4-methoxybenzyl)-2-(5,6-dimethoxypyridin-3-yl)-2H-1,2,4-benzothiadiazin-3(4H)-one 1,1-dioxide from human wild-type OX1 receptor expressed in baculovirus infected Sf21 insect cell membranes measured after 90 mins by liquid scintillation counting method
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 454.55, ALogP 3.04, HBA 6, HBD 0, PSA 92.7, QED 0.49
Compound (SMILES): [3H]c1ccc(CN(CC)C(=O)CN(c2ccc(OC([3H])([3H])[3H])nc2)S(=O)(=O)c2ccccc2C)cn1
InChIKey: KJPHTXTWFHVJIG-MJVMYBOOSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to orexin receptor 1 (unknown origin)
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 454.55, ALogP 3.04, HBA 6, HBD 0, PSA 92.7, QED 0.49
Compound (SMILES): CCN(Cc1cccnc1)C(=O)CN(c1ccc(O[11CH3])nc1)S(=O)(=O)c1ccccc1C
InChIKey: KJPHTXTWFHVJIG-KTXUZGJCSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to orexin receptor 1 (unknown origin)
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 454.55, ALogP 3.04, HBA 6, HBD 0, PSA 92.7, QED 0.49
Compound (SMILES): Nc1ccc(/C=C/c2nc3ccc(I)cc3[nH]2)cc1
InChIKey: BMOJEFBWGAWJML-FPYGCLRLSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to amyloid beta (1 to 42) (unknown origin) aggregates assessed as apparent dissociation constant after 30 mins by fluorescence spectroscopic analysis
Measurement: Kd = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 361.19, ALogP 3.92, HBA 2, HBD 2, PSA 54.7, QED 0.54
Compound (SMILES): CNc1ccc(/C=C/c2nc3ccc(I)cc3[nH]2)cc1
InChIKey: UACJAEPUZXTOBN-RUDMXATFSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to amyloid beta (1 to 42) (unknown origin) aggregates assessed as apparent dissociation constant after 30 mins by fluorescence spectroscopic analysis
Measurement: Kd = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 375.21, ALogP 4.38, HBA 2, HBD 2, PSA 40.71, QED 0.67
Compound (SMILES): CN(C)c1ccc(/C=C/c2nc3ccc(I)cc3[nH]2)cc1
InChIKey: WZHAXMVWLBKUOX-BJMVGYQFSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to amyloid beta (1 to 42) (unknown origin) aggregates assessed as apparent dissociation constant after 30 mins by fluorescence spectroscopic analysis
Measurement: Kd = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 389.24, ALogP 4.4, HBA 2, HBD 1, PSA 31.92, QED 0.67
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4nn(-c5ccccc5C(F)(F)F)c5ccccc5c4=O)cc3F)ccnc2cc1OCCCN1CCCC1
InChIKey: FDCKDXZISZRERO-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 27.3 nM (pChEMBL 7.559999942779541)
Descriptors: MW 727.72, ALogP 8.01, HBA 9, HBD 1, PSA 107.81, QED 0.11