lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCCCCCCCCOC(COCCCCCCCCCC)COc1ccc(-c2noc(=O)[nH]2)cc1
InChIKey: IVHRCPVPOXPVMJ-UHFFFAOYSA-N
Target: Phospholipase A2 group V (SINGLE PROTEIN), Homo sapiens
UniProt: P39877
Assay: Inhibition of human group V PLA2 in [3H]oleate-labeled Escherichia coli membrane by radiometric assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 588.87, ALogP 9.65, HBA 6, HBD 1, PSA 86.58, QED 0.1
Compound (SMILES): CCCCCCCCCCCCCCOC(COCCCCc1ccccc1)COc1ccc(-c2noc(=O)[nH]2)cc1
InChIKey: ABMZPRJSVFWQHA-UHFFFAOYSA-N
Target: Phospholipase A2 group V (SINGLE PROTEIN), Homo sapiens
UniProt: P39877
Assay: Inhibition of human group V PLA2 in [3H]oleate-labeled Escherichia coli membrane by radiometric assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 580.81, ALogP 8.53, HBA 6, HBD 1, PSA 86.58, QED 0.1
Compound (SMILES): CCCCCCCCCCCCCCOC(COc1ccc(-c2noc(=O)[nH]2)cc1)COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: GKFYIXXLQZISEA-UHFFFAOYSA-N
Target: Phospholipase A2 group V (SINGLE PROTEIN), Homo sapiens
UniProt: P39877
Assay: Inhibition of human group V PLA2 in [3H]oleate-labeled Escherichia coli membrane by radiometric assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 690.93, ALogP 10.5, HBA 6, HBD 1, PSA 86.58, QED 0.05
Compound (SMILES): CCCCCCCCCCCCCCOC(COc1ccc(-c2noc(=O)[nH]2)cc1)COC(c1ccccc1)c1ccccc1
InChIKey: WJRYXBOSWWOCBF-UHFFFAOYSA-N
Target: Phospholipase A2 group V (SINGLE PROTEIN), Homo sapiens
UniProt: P39877
Assay: Inhibition of human group V PLA2 in [3H]oleate-labeled Escherichia coli membrane by radiometric assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 614.83, ALogP 9.3, HBA 6, HBD 1, PSA 86.58, QED 0.08
Compound (SMILES): CCCCCCCCCCCCCCOC(COCc1ccc(C#N)cc1)COc1ccc(Cc2noc(=O)[nH]2)cc1
InChIKey: AJHQQNUVUCZRJN-UHFFFAOYSA-N
Target: Phospholipase A2 group V (SINGLE PROTEIN), Homo sapiens
UniProt: P39877
Assay: Inhibition of human group V PLA2 in [3H]oleate-labeled Escherichia coli membrane by radiometric assay
Measurement: IC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 577.77, ALogP 7.51, HBA 7, HBD 1, PSA 110.37, QED 0.12
Compound (SMILES): CCCCCCCCCCCCCCCCCCOC(COCc1ccc(C#N)cc1)COc1ccc(Cc2noc(=O)[nH]2)cc1
InChIKey: AFFHOAOTWZWBLF-UHFFFAOYSA-N
Target: Phospholipase A2 group V (SINGLE PROTEIN), Homo sapiens
UniProt: P39877
Assay: Inhibition of human group V PLA2 in [3H]oleate-labeled Escherichia coli membrane by radiometric assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 633.87, ALogP 9.07, HBA 7, HBD 1, PSA 110.37, QED 0.08
Compound (SMILES): CN(CCCc1ccccc1)S(=O)(=O)c1cc(C(=O)N2CCc3ccc(S(=O)(=O)NCCc4ccccc4)cc3C2)c(O)c(O)c1O
InChIKey: MSGQUTXPOGRULO-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of biotinylated Bim BH3 peptide from recombinant His-tagged Mcl1 by ELISA assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 679.82, ALogP 3.78, HBA 8, HBD 4, PSA 164.55, QED 0.16
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(NC(=O)Nc4ccccc4)cc3)c12
InChIKey: UXMNYFJHEBEDJS-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCD
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 343.39, ALogP 4.46, HBA 3, HBD 4, PSA 95.83, QED 0.44
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)c1
InChIKey: SPMHGQZFMNZCBV-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6M4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G3
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 357.42, ALogP 4.76, HBA 3, HBD 4, PSA 95.83, QED 0.43
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)c12
InChIKey: DMTDZFGYURLLKX-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KIT
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 361.38, ALogP 4.6, HBA 3, HBD 4, PSA 95.83, QED 0.43
Compound (SMILES): CCCCCCCCCCCCCCOC(COCc1ccccc1)COc1ccc(-c2noc(=O)[nH]2)cc1
InChIKey: YHFOQUQUEBKFBJ-UHFFFAOYSA-N
Target: Phospholipase A2 group V (SINGLE PROTEIN), Homo sapiens
UniProt: P39877
Assay: Inhibition of human group V PLA2 in [3H]oleate-labeled Escherichia coli membrane by radiometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 538.73, ALogP 7.71, HBA 6, HBD 1, PSA 86.58, QED 0.13
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cccc4[nH]ncc34)cc2)c1
InChIKey: PJSBFZAYJQMORO-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DYRK1A
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 342.4, ALogP 5.18, HBA 2, HBD 3, PSA 69.81, QED 0.48
Compound (SMILES): COC(=O)c1ccc(O)c(NC(=O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1
InChIKey: BJRPPNOJYFZSLY-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P40926
Assay: Competitive inhibition of MDH2 (unknown origin) using varying NADH level by oxaloacetate-dependent NADH oxidation based Lineweaver-Burk plot
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 435.52, ALogP 4.66, HBA 5, HBD 2, PSA 84.86, QED 0.51
Compound (SMILES): [N-]=[N+]=Nc1ccc(S(N)(=O)=O)cc1
InChIKey: UZEFHQIOSJWWSB-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned catalytic domain CA9 by CO2 hydration method
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 198.21, ALogP 1.28, HBA 3, HBD 1, PSA 108.92, QED 0.44
Compound (SMILES): CCOc1ccccc1NC(=O)C1=C(C)NC(=S)NC1c1cccs1
InChIKey: PUMCLQFZOLPQOB-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 8770 nM (pChEMBL 5.059999942779541)
Descriptors: MW 373.5, ALogP 3.58, HBA 4, HBD 3, PSA 62.39, QED 0.7
Compound (SMILES): O=C1NC(c2ccc(F)cc2)(c2ccc(F)cc2)CN1C1CCN(Cc2ccccc2)CC1
InChIKey: DLFIQCGXPLUMEB-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19 expressed in insect cells
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 447.53, ALogP 4.9, HBA 2, HBD 1, PSA 35.58, QED 0.6
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(CO)nn2)cc1
InChIKey: IIQIBRLYHGPETH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant isozyme CA1 by CO2 hydration method
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 254.27, ALogP -0.59, HBA 6, HBD 2, PSA 111.1, QED 0.76
Compound (SMILES): O=C1NC(c2ccc(F)cc2)(c2ccc(F)cc2)CN1C1CCN(Cc2cccc(Cl)c2)CC1
InChIKey: PPZQHODYVASSTK-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19 expressed in insect cells
Measurement: IC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 481.97, ALogP 5.55, HBA 2, HBD 1, PSA 35.58, QED 0.52
Compound (SMILES): O=C1NC(c2ccc(F)cc2)(c2ccc(F)cc2)CN1C1CCN(Cc2cccc(F)c2)CC1
InChIKey: HWCBLDPYKRZMKJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19 expressed in insect cells
Measurement: IC50 = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 465.52, ALogP 5.04, HBA 2, HBD 1, PSA 35.58, QED 0.57
Compound (SMILES): C[C@@H]1C(=O)O[C@H]2[C@H](O)[C@]34[C@@H]5C(=O)O[C@@]3(O[C@@H]3OC(=O)[C@H](O)[C@@]34[C@H](C(C)(C)C)[C@@H]5Cl)[C@@]12O
InChIKey: QXYDZMCSKWWXDZ-AAMQQLDBSA-N
Target: Glycine receptor subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P23416
Assay: Activity at human alpha-2GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 458.85, ALogP -0.95, HBA 10, HBD 3, PSA 148.82, QED 0.24
Compound (SMILES): C[C@@H]1C(=O)O[C@H]2[C@H](O)[C@]34[C@@H]5C(=O)O[C@@]3(O[C@@H]3OC(=O)[C@H](O)[C@@]34[C@H](C(C)(C)C)[C@@H]5N=[N+]=[N-])[C@@]12O
InChIKey: UDHMWSSOLHESKJ-AAMQQLDBSA-N
Target: Glycine receptor subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P23416
Assay: Activity at human alpha-2GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 465.42, ALogP -0.88, HBA 11, HBD 3, PSA 197.58, QED 0.14
Compound (SMILES): CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O
InChIKey: DYKFCLLONBREIL-KVUCHLLUSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 457.48, ALogP 0.19, HBA 9, HBD 5, PSA 164.63, QED 0.4
Compound (SMILES): CC(=O)CC(=O)CCC(=O)O
InChIKey: WYEPBHZLDUPIOD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of human KDM5C catalytic domain expressed in Sf9 cells using methyl lysine peptide substrate by AlphaScreen assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 158.15, ALogP 0.4, HBA 3, HBD 1, PSA 71.44, QED 0.59
Compound (SMILES): C[C@@H]1C(=O)O[C@H]2[C@H](O)[C@@]34O[C@@H]5OC(=O)[C@H](O)[C@@]56[C@H](C(C)(C)C)[C@H](O)C(OC3=O)[C@]64[C@@]12O
InChIKey: SDFUECHWMIWNAG-ANJFEFBOSA-N
Target: Glycine receptor subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P23416
Assay: Activity at human alpha-2GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 440.4, ALogP -2.4, HBA 11, HBD 4, PSA 169.05, QED 0.23
Compound (SMILES): O=C(O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
InChIKey: NUFNQYOELLVIPL-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 361.66, ALogP 4.76, HBA 4, HBD 1, PSA 89.67, QED 0.63
Compound (SMILES): C[C@@H]1C(=O)O[C@H]2C[C@@]34O[C@@H]5OC(=O)[C@H](O)[C@@]56[C@H](C(C)(C)C)[C@H](O)C(OC3=O)[C@]64[C@]21O
InChIKey: HXSVRRZOLBFCIQ-YKWLXHBJSA-N
Target: Glycine receptor subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P23416
Assay: Activity at human alpha-2GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 424.4, ALogP -1.37, HBA 10, HBD 3, PSA 148.82, QED 0.31
Compound (SMILES): C[C@@H]1C(=O)OC2[C@@H]3OCO[C@H]4C(=O)OC5OC6(C(=O)OC7C[C@@H](C(C)(C)C)C54[C@]736)[C@]21O
InChIKey: XJBJGLNUNFWUIO-RWHKAFOFSA-N
Target: Glycine receptor subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P23416
Assay: Activity at human alpha-2GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 436.41, ALogP -0.35, HBA 10, HBD 1, PSA 126.82, QED 0.4
Compound (SMILES): CC1=C2[C@H](C[C@]34[C@H]5C[C@@H](C(C)(C)C)[C@]36[C@@H](OC(=O)[C@@H]6O)O[C@]24OC5=O)OC1=O
InChIKey: KQXWWKYPPREDFP-VETRYGRWSA-N
Target: Glycine receptor subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P23416
Assay: Activity at human alpha-2GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 390.39, ALogP 0.81, HBA 8, HBD 1, PSA 108.36, QED 0.48
Compound (SMILES): CO[C@H]1C(=O)O[C@H]2O[C@@]34OC(=O)[C@@H]5[C@H](O)[C@@H](C(C)(C)C)[C@@]21[C@@]53[C@@H](O)[C@@H]1OC(=O)[C@@H](C)[C@@]14O
InChIKey: RYOIKJMKJWXJLR-XWGAEZTCSA-N
Target: Glycine receptor subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P23416
Assay: Activity at human alpha-2GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 454.43, ALogP -1.54, HBA 11, HBD 3, PSA 158.05, QED 0.31
Compound (SMILES): C[C@@H]1C(=O)O[C@H]2[C@H](O)[C@]34[C@@H]5C(=O)O[C@@]3(O[C@@H]3OC(=O)[C@H](O)[C@@]34[C@H](C(C)(C)C)[C@@H]5F)[C@@]12O
InChIKey: JZIFCIVXVBTBHC-AAMQQLDBSA-N
Target: Glycine receptor subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P23416
Assay: Activity at human alpha-2GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 442.39, ALogP -1.22, HBA 10, HBD 3, PSA 148.82, QED 0.31
Compound (SMILES): Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cn4cnnn4)[C@H]3SC2)s1
InChIKey: MLYYVTUWGNIJIB-BXKDBHETSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Compound was evaluated for inhibition of human PTGS2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 = 74999.8 nM (pChEMBL 4.119999885559082)
Descriptors: MW 454.52, ALogP -0.64, HBA 12, HBD 2, PSA 156.09, QED 0.41
Compound (SMILES): COc1ccc2c(c1)C(=O)C(=O)N2
InChIKey: DMHGXMPXHPOXBF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 177.16, ALogP 0.83, HBA 3, HBD 1, PSA 55.4, QED 0.65
Compound (SMILES): Cc1cccc2c1NC(=O)C2=O
InChIKey: UEHZKEABUOAZSH-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P00371
Assay: Binding affinity to pig kidney DAAO by ITC method
Measurement: Kd = 8230 nM (pChEMBL 5.079999923706055)
Descriptors: MW 161.16, ALogP 1.13, HBA 2, HBD 1, PSA 46.17, QED 0.58
Compound (SMILES): O=C1Nc2c(Cl)cccc2C1=O
InChIKey: MPLXQMMMGDYXIT-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of DAAO (unknown origin)
Measurement: IC50 = 7870 nM (pChEMBL 5.099999904632568)
Descriptors: MW 181.58, ALogP 1.47, HBA 2, HBD 1, PSA 46.17, QED 0.62
Compound (SMILES): O=C1Nc2c(C(=O)O)cccc2C1=O
InChIKey: ROODQCZSWXEDJL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 191.14, ALogP 0.52, HBA 3, HBD 2, PSA 83.47, QED 0.63
Compound (SMILES): N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: VDLOJRUTNRJDJO-ZYNSJIGGSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal brush border membrane sucrase
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 193.2, ALogP -3.48, HBA 6, HBD 6, PSA 127.17, QED 0.26
Compound (SMILES): O=C1C(=O)N(CN2CCCCC2)c2ccccc21
InChIKey: SUNRAOPHWRLAPV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 5.02 nM (pChEMBL 8.300000190734863)
Descriptors: MW 244.29, ALogP 1.66, HBA 3, HBD 0, PSA 40.62, QED 0.74
Compound (SMILES): O=C1C(=O)N(CN2CCOCC2)c2ccccc21
InChIKey: ZRUIMDMDIRQCKV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 246.27, ALogP 0.51, HBA 4, HBD 0, PSA 49.85, QED 0.71
Compound (SMILES): O=C1C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: KGRJPLRFGLMQMV-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 306.15, ALogP 3.72, HBA 2, HBD 0, PSA 37.38, QED 0.79
Compound (SMILES): Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
InChIKey: UIOFUWFRIANQPC-JKIFEVAISA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 453.88, ALogP 2.69, HBA 6, HBD 2, PSA 112.74, QED 0.68
Compound (SMILES): O=C(Nc1cccnc1)c1cccs1
InChIKey: UPLHUDRMLWWFRE-UHFFFAOYSA-N
Target: Polypyrimidine tract-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26599
Assay: PUBCHEM_BIOASSAY: High Content Assay for Compounds that inhibit the Assembly of the Perinucleolar Compartment: Confirmation of PNC Inhibition. (Class of assay: confirmatory) [Related pubchem assays: 2431 (Summary assay), 2417 (Primary screen)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 204.25, ALogP 2.4, HBA 3, HBD 1, PSA 41.99, QED 0.82
Compound (SMILES): Nc1nc(OCCc2c[nH]c3cc(Br)ccc23)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: OXLUZSPXALFOBX-NVQRDWNXSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human adenosine A2A receptor expressed in CHO cells assessed as stimulation of cAMP production
Measurement: EC50 = 39.7 nM (pChEMBL 7.400000095367432)
Descriptors: MW 505.33, ALogP 0.89, HBA 10, HBD 5, PSA 164.56, QED 0.26
Compound (SMILES): CCOc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: NFMJXEMKAVCGPF-IOSLPCCCSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 568 nM (pChEMBL 6.25)
Descriptors: MW 311.3, ALogP -1.58, HBA 10, HBD 4, PSA 148.77, QED 0.52
Compound (SMILES): O=C(Oc1cncc(Cl)c1)c1ccco1
InChIKey: DWJOEJDGHVXXEB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 223.62, ALogP 2.55, HBA 4, HBD 0, PSA 52.33, QED 0.73
Compound (SMILES): Nc1nc(OCCc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: LNJMSJMYTVMMGS-LSCFUAHRSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 54.2 nM (pChEMBL 7.269999980926514)
Descriptors: MW 387.4, ALogP -0.36, HBA 10, HBD 4, PSA 148.77, QED 0.44
Compound (SMILES): Nc1nc(OCCCc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: UDWLAWJOABGYPL-SCFUHWHPSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 401.42, ALogP 0.03, HBA 10, HBD 4, PSA 148.77, QED 0.4
Compound (SMILES): Nc1nc(OCCCCc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: VZCKGCMWUBEJIH-NVQRDWNXSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 415.45, ALogP 0.42, HBA 10, HBD 4, PSA 148.77, QED 0.38
Compound (SMILES): Nc1nc(OCCc2cccc(F)c2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: VJSICGUJMFZSKL-LSCFUAHRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 405.39, ALogP -0.22, HBA 10, HBD 4, PSA 148.77, QED 0.44
Compound (SMILES): O=S(=O)(Nc1cccnc1)c1cccs1
InChIKey: DJOJRYLDSBEZMU-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 240.31, ALogP 1.94, HBA 4, HBD 1, PSA 59.06, QED 0.89
Compound (SMILES): Nc1nc(OCCc2ccc(F)cc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: WJXSIJUIBOTFHQ-LSCFUAHRSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 405.39, ALogP -0.22, HBA 10, HBD 4, PSA 148.77, QED 0.44
Compound (SMILES): CC[C@H]1C[C@H]2C[C@H]3c4[nH]c5ccc(OC)cc5c4CCN(C2)[C@@H]13
InChIKey: HSIBGVUMFOSJPD-NXWOVTFFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: relative affinity against serotonin transporter using RTI-55 as radioligand
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 310.44, ALogP 3.94, HBA 2, HBD 1, PSA 28.26, QED 0.91
Compound (SMILES): COC(=O)C1(c2ccc(C)cc2)CC1CN1CCC(O)(c2ccccc2)CC1
InChIKey: BDSYECBSUUOPCT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]7OH-DPAT from rat olfactory tubercle dopamine D3 receptor
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 379.5, ALogP 3.41, HBA 4, HBD 1, PSA 49.77, QED 0.81
Compound (SMILES): Oc1ccc(/C=N/Nc2ccccc2)cc1
InChIKey: YHAWESUIYFBDOI-GXDHUFHOSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 212.25, ALogP 2.84, HBA 3, HBD 2, PSA 44.62, QED 0.61
Compound (SMILES): O=C1C=C(N2CCOCC2)CC(c2ccccc2)C1
InChIKey: VLZQFDDJCCNSCZ-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK in HeLa cell nuclear extracts
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 257.33, ALogP 2.35, HBA 3, HBD 0, PSA 29.54, QED 0.81
Compound (SMILES): O=c1cc(-c2cccc3c2Sc2ccccc2S3)oc(N2CCOCC2)c1
InChIKey: XRKYMMUGXMWDAO-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM isolated from human HeLa cell extract using glutathione S-transferase-p53N66 as substrate by ELISA
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 395.51, ALogP 4.76, HBA 6, HBD 0, PSA 42.68, QED 0.49
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O
InChIKey: XHSQDZXAVJRBMX-DDHJBXDOSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T (1 to 330 amino acid residues) (unknown origin) by differential scanning fluorimetry assay
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 319.14, ALogP 0.95, HBA 6, HBD 3, PSA 87.74, QED 0.77
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCCC3)CS[C@H]12)c1csc(N)n1
InChIKey: HVFLCNVBZFFHBT-ZKDACBOMSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at human ESR1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 = 53999.5 nM (pChEMBL 4.269999980926514)
Descriptors: MW 480.57, ALogP -1.28, HBA 10, HBD 2, PSA 150.04, QED 0.21
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)O)C(=O)NCCCCN=C(N)N
InChIKey: LTLYEAJONXGNFG-DCAQKATOSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocyte full length Cal1 using (DABCYL)TPLK-SPPSPR-(EDANS) as substrate after 20 min by FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 357.41, ALogP -1.46, HBA 5, HBD 5, PSA 172.43, QED 0.13
Compound (SMILES): CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)O
InChIKey: IECPWNUMDGFDKC-MZJAQBGESA-N
Target: ATP-binding cassette sub-family C member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63120
Assay: TP_TRANSPORTER: inhibition of E217betaG uptake in canalicular membrane vesicles of rat liver
Measurement: Ki = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 516.72, ALogP 5.67, HBA 5, HBD 3, PSA 104.06, QED 0.25
Compound (SMILES): CCC[C@@]1(CCc2ccccc2)CC(O)=C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(=O)O1
InChIKey: SUJUHGSWHZTSEU-FYBSXPHGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for inhibition of HIV protease
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 602.68, ALogP 7.33, HBA 6, HBD 2, PSA 105.59, QED 0.22
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1Br
InChIKey: WOVKYSAHUYNSMH-RRKCRQDMSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: EC50 > 67526 nM (pChEMBL 4.171000003814697)
Descriptors: MW 307.1, ALogP -1.06, HBA 6, HBD 3, PSA 104.55, QED 0.65
Compound (SMILES): CC(C)C[C@@H](NC(=O)N1CCOCC1)C(=O)N[C@@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1
InChIKey: YUMYYTORLYHUFW-ZUDLOMHPSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Mus musculus
UniProt: Q3UP87
Assay: Inhibition of neutrophil elastase activation in beta-estradiol differentiated mouse EcoM-G cells after 24 hrs
Measurement: IC50 = 25500 nM (pChEMBL 4.590000152587891)
Descriptors: MW 527.69, ALogP 3.55, HBA 5, HBD 2, PSA 104.81, QED 0.47
Compound (SMILES): C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O
InChIKey: LPMXVESGRSUGHW-HBYQJFLCSA-N
Target: Na+/K+ ATPase alpha-3/beta-1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P07340
Assay: Inhibition of recombinant rat Na+/K+-ATPase alpha3/beta1 expressed in baculovirus infected insect Sf9 cell membranes using [gamma-32P]ATP as substrate preincubated for 20 mins followed by substrate addition measured after 30 mins by liquid scintillation counting
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 584.66, ALogP -1.51, HBA 12, HBD 8, PSA 206.6, QED 0.14
Compound (SMILES): CC(Oc1ccccc1-c1cccs1)C1=NCCN1
InChIKey: LJLYHROZJUTILK-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Agonist activity at human adrenergic alpha-2B receptor expressed in CHO cells assessed as extracellular acidification by cytosensor microphysiometry
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 272.37, ALogP 3.18, HBA 4, HBD 1, PSA 33.62, QED 0.93
Compound (SMILES): CC(Oc1ccccc1-c1ccsc1)C1=NCCN1
InChIKey: IAIZHDGEGFGNMO-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human adrenergic alpha-2A receptor expressed in CHO cells assessed as extracellular acidification by cytosensor microphysiometry
Measurement: EC50 = 75.86 nM (pChEMBL 7.119999885559082)
Descriptors: MW 272.37, ALogP 3.18, HBA 4, HBD 1, PSA 33.62, QED 0.93
Compound (SMILES): CC(Oc1ccccc1-c1cccc(O)c1)C1=NCCN1
InChIKey: XGMNRALXOWECNG-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Agonist activity at human adrenergic alpha-2B receptor expressed in CHO cells assessed as extracellular acidification by cytosensor microphysiometry
Measurement: EC50 = 5248.07 nM (pChEMBL 5.28000020980835)
Descriptors: MW 282.34, ALogP 2.83, HBA 4, HBD 2, PSA 53.85, QED 0.91
Compound (SMILES): CC(Oc1ccccc1-c1cccc([N+](=O)[O-])c1)C1=NCCN1
InChIKey: NMSAVNXFCXMJJY-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Agonist activity at human adrenergic Alpha-2C receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 311.34, ALogP 3.03, HBA 5, HBD 1, PSA 76.76, QED 0.68
Compound (SMILES): CC(Oc1ccccc1-c1cccc(N)c1)C1=NCCN1
InChIKey: YVSAGYHRJDVYHG-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human adrenergic alpha-2A receptor expressed in CHO cells assessed as extracellular acidification by cytosensor microphysiometry
Measurement: EC50 = 257.04 nM (pChEMBL 6.590000152587891)
Descriptors: MW 281.36, ALogP 2.7, HBA 4, HBD 2, PSA 59.64, QED 0.85
Compound (SMILES): CC(Oc1ccccc1-c1cccc(F)c1)C1=NCCN1
InChIKey: OOYTZYZXCMCMSZ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human adrenergic alpha-2A receptor expressed in CHO cells assessed as extracellular acidification by cytosensor microphysiometry
Measurement: EC50 = 104.71 nM (pChEMBL 6.980000019073486)
Descriptors: MW 284.33, ALogP 3.26, HBA 3, HBD 1, PSA 33.62, QED 0.93
Compound (SMILES): NC[C@H](O)c1ccc(O)c(O)c1
InChIKey: SFLSHLFXELFNJZ-QMMMGPOBSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro agonist potency towards Alpha-1A adrenergic receptor in rat vas deferens
Measurement: EC50 = 1174.9 nM (pChEMBL 5.929999828338623)
Descriptors: MW 169.18, ALogP 0.09, HBA 4, HBD 4, PSA 86.71, QED 0.47
Compound (SMILES): c1ccc(-c2ccccc2C2OC2C2=NCCN2)cc1
InChIKey: BTPMSDTWDTXFNP-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human adrenergic alpha-2A receptor expressed in CHO cells assessed as extracellular acidification by cytosensor microphysiometry
Measurement: EC50 = 3467.37 nM (pChEMBL 5.460000038146973)
Descriptors: MW 264.33, ALogP 2.8, HBA 3, HBD 1, PSA 36.92, QED 0.87
Compound (SMILES): CC(Oc1ccccc1-c1cccnc1)C1=NCCN1
InChIKey: AFWQDDUMQAQVSC-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Agonist activity at human adrenergic alpha-2C receptor expressed in CHO cells assessed as extracellular acidification by cytosensor microphysiometry
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 267.33, ALogP 2.52, HBA 4, HBD 1, PSA 46.51, QED 0.93
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1CCC(=O)N1CCc1ccc(C(=O)O)cc1
InChIKey: JDFLTRXXHVSTHR-OCSRFSMESA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity to human EP1 receptor
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 359.47, ALogP 3.42, HBA 3, HBD 2, PSA 77.84, QED 0.5
Compound (SMILES): Cc1cc(Cl)ccc1-c1cccc([C@H](O)CC[C@H]2CCC(=O)N2CCc2ccc(C(=O)O)cc2)c1
InChIKey: DQBNEYSJJSAOQB-AHKZPQOWSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Functional activity at human EP4 receptor
Measurement: EC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 492.02, ALogP 6.06, HBA 3, HBD 2, PSA 77.84, QED 0.38
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1CCC(=O)N1CCSCCCC(=O)O
InChIKey: LDTVAEAOOFGOEC-OZVGAOPWSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62928
Assay: Agonist activity at rat EP2 receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.52, ALogP 3.07, HBA 4, HBD 2, PSA 77.84, QED 0.39
Compound (SMILES): Brc1c(Br)c(Br)c2[nH]cnc2c1Br
InChIKey: LOEIRDBRYBHAJB-UHFFFAOYSA-N
Target: Casein kinase 2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P67874
Assay: Inhibition of rat liver CK2 phosphorylation using RRRADDSDDDDD as substrate in presence of [32p]-ATP
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 433.72, ALogP 4.61, HBA 1, HBD 1, PSA 28.68, QED 0.48
Compound (SMILES): CN(C)c1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1
InChIKey: SLPJGDQJLTYWCI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 476.79, ALogP 4.68, HBA 2, HBD 1, PSA 31.92, QED 0.48
Compound (SMILES): CONC(=O)c1ccc(C)c(Nc2nc(N(C)CC(C)(C)C)nc(N3CCCN(C)CC3)n2)c1
InChIKey: CFXVMISMBBBSCO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 470.62, ALogP 2.84, HBA 9, HBD 2, PSA 98.75, QED 0.59
Compound (SMILES): C[C@@H](Nc1nccc(Cl)c1NC(=O)CC#N)c1ccc(-c2cccc(F)c2-c2nnn(C)n2)cc1
InChIKey: OMBKLIDWTOUDSR-CQSZACIVSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P48748
Assay: Activity at rabbit bradykinin B1 receptor assessed by FLIPR assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 490.93, ALogP 4.76, HBA 8, HBD 2, PSA 121.41, QED 0.38
Compound (SMILES): COC(=O)c1c(Cl)cccc1-c1ccc([C@@H](C)Nc2nccc(Cl)c2NC(=O)CC#N)cc1
InChIKey: ALKZGOAMUXQFJR-CQSZACIVSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P48748
Assay: Activity at rabbit bradykinin B1 receptor assessed by FLIPR assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 483.36, ALogP 5.87, HBA 6, HBD 2, PSA 104.11, QED 0.41
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)c1
InChIKey: MPVGZUGXCQEXTM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase FRK (SINGLE PROTEIN), Homo sapiens
UniProt: P42685
Assay: Binding constant for FRK kinase domain
Measurement: Kd = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 375.41, ALogP 4.9, HBA 3, HBD 4, PSA 95.83, QED 0.41
Compound (SMILES): Cc1cc(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)ccc1F
InChIKey: HQPNLIKXAPLWBQ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSF1R
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 375.41, ALogP 4.9, HBA 3, HBD 4, PSA 95.83, QED 0.41
Compound (SMILES): CCCCCCCCCCCCCCOC(COCCCCCCCCCC)COc1ccc(-c2noc(=O)[nH]2)cc1
InChIKey: IVHRCPVPOXPVMJ-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibition of human group X PLA2 in [3H]oleate-labeled Escherichia coli membrane by radiometric assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 588.87, ALogP 9.65, HBA 6, HBD 1, PSA 86.58, QED 0.1
Compound (SMILES): CCCCCCCCCCCCCCOC(COCCCCc1ccccc1)COc1ccc(-c2noc(=O)[nH]2)cc1
InChIKey: ABMZPRJSVFWQHA-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibition of human group X PLA2 in [3H]oleate-labeled Escherichia coli membrane by radiometric assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 580.81, ALogP 8.53, HBA 6, HBD 1, PSA 86.58, QED 0.1
Compound (SMILES): CCCCCCCCCCCCCCOC(COc1ccc(-c2noc(=O)[nH]2)cc1)COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: GKFYIXXLQZISEA-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibition of human group X PLA2 in [3H]oleate-labeled Escherichia coli membrane by radiometric assay
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 690.93, ALogP 10.5, HBA 6, HBD 1, PSA 86.58, QED 0.05
Compound (SMILES): CCCCCCCCCCCCCCOC(COc1ccc(-c2noc(=O)[nH]2)cc1)COC(c1ccccc1)c1ccccc1
InChIKey: WJRYXBOSWWOCBF-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibition of human group X PLA2 in [3H]oleate-labeled Escherichia coli membrane by radiometric assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 614.83, ALogP 9.3, HBA 6, HBD 1, PSA 86.58, QED 0.08
Compound (SMILES): CCCCCCCCCCCCCCOC(COCc1ccc(C#N)cc1)COc1ccc(Cc2noc(=O)[nH]2)cc1
InChIKey: AJHQQNUVUCZRJN-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibition of human group X PLA2 in [3H]oleate-labeled Escherichia coli membrane by radiometric assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 577.77, ALogP 7.51, HBA 7, HBD 1, PSA 110.37, QED 0.12
Compound (SMILES): CCCCCCCCCCCCCCCCCCOC(COCc1ccc(C#N)cc1)COc1ccc(Cc2noc(=O)[nH]2)cc1
InChIKey: AFFHOAOTWZWBLF-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibition of human group X PLA2 in [3H]oleate-labeled Escherichia coli membrane by radiometric assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 633.87, ALogP 9.07, HBA 7, HBD 1, PSA 110.37, QED 0.08
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(NC(=O)Nc4ccccc4)cc3)c12
InChIKey: UXMNYFJHEBEDJS-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RPS6KB1
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 343.39, ALogP 4.46, HBA 3, HBD 4, PSA 95.83, QED 0.44
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)c1
InChIKey: SPMHGQZFMNZCBV-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKAA1
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 357.42, ALogP 4.76, HBA 3, HBD 4, PSA 95.83, QED 0.43
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)c12
InChIKey: DMTDZFGYURLLKX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LCK
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 361.38, ALogP 4.6, HBA 3, HBD 4, PSA 95.83, QED 0.43
Compound (SMILES): CCCCCCCCCCCCCCOC(COCc1ccccc1)COc1ccc(-c2noc(=O)[nH]2)cc1
InChIKey: YHFOQUQUEBKFBJ-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibition of human group X PLA2 in [3H]oleate-labeled Escherichia coli membrane by radiometric assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 538.73, ALogP 7.71, HBA 6, HBD 1, PSA 86.58, QED 0.13
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cccc4[nH]ncc34)cc2)c1
InChIKey: PJSBFZAYJQMORO-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCD
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 342.4, ALogP 5.18, HBA 2, HBD 3, PSA 69.81, QED 0.48
Compound (SMILES): COC(=O)c1ccc(O)c(NC(=O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1
InChIKey: BJRPPNOJYFZSLY-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF1alpha transcriptional activity in hypoxia-induced human HCCLM3 cells co-transfected with luciferase reporter plasmid containing five copies of HREs and pRL-SV40 plasmid encoding Renilla luciferase incubated with compound under normoxia for 1 hr followed by hypoxia induction and measured after 24 hrs by HRE-dependent dual luciferase reporter gene assay
Measurement: IC50 = 3080 nM (pChEMBL 5.510000228881836)
Descriptors: MW 435.52, ALogP 4.66, HBA 5, HBD 2, PSA 84.86, QED 0.51
Compound (SMILES): CCOc1ccccc1NC(=O)C1=C(C)NC(=S)NC1c1cccs1
InChIKey: PUMCLQFZOLPQOB-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: Chemical Antagonists IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays: 1513, 1514, 1449 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 373.5, ALogP 3.58, HBA 4, HBD 3, PSA 62.39, QED 0.7
Compound (SMILES): O=C1NC(c2ccc(F)cc2)(c2ccc(F)cc2)CN1C1CCN(Cc2ccccc2)CC1
InChIKey: DLFIQCGXPLUMEB-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 expressed in insect cells
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 447.53, ALogP 4.9, HBA 2, HBD 1, PSA 35.58, QED 0.6
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(CO)nn2)cc1
InChIKey: IIQIBRLYHGPETH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant isozyme CA2 by CO2 hydration method
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 254.27, ALogP -0.59, HBA 6, HBD 2, PSA 111.1, QED 0.76
Compound (SMILES): O=C1NC(c2ccc(F)cc2)(c2ccc(F)cc2)CN1C1CCN(Cc2cccc(Cl)c2)CC1
InChIKey: PPZQHODYVASSTK-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 expressed in insect cells
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 481.97, ALogP 5.55, HBA 2, HBD 1, PSA 35.58, QED 0.52
Compound (SMILES): O=C1NC(c2ccc(F)cc2)(c2ccc(F)cc2)CN1C1CCN(Cc2cccc(F)c2)CC1
InChIKey: HWCBLDPYKRZMKJ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 expressed in insect cells
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 465.52, ALogP 5.04, HBA 2, HBD 1, PSA 35.58, QED 0.57
Compound (SMILES): C[C@@H]1C(=O)O[C@H]2[C@H](O)[C@]34[C@@H]5C(=O)O[C@@]3(O[C@@H]3OC(=O)[C@H](O)[C@@]34[C@H](C(C)(C)C)[C@@H]5Cl)[C@@]12O
InChIKey: QXYDZMCSKWWXDZ-AAMQQLDBSA-N
Target: Glycine receptor subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P23416
Assay: Activity at human alpha-2GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 458.85, ALogP -0.95, HBA 10, HBD 3, PSA 148.82, QED 0.24
Compound (SMILES): C[C@@H]1C(=O)O[C@H]2[C@H](O)[C@]34[C@@H]5C(=O)O[C@@]3(O[C@@H]3OC(=O)[C@H](O)[C@@]34[C@H](C(C)(C)C)[C@@H]5N=[N+]=[N-])[C@@]12O
InChIKey: UDHMWSSOLHESKJ-AAMQQLDBSA-N
Target: Glycine receptor subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P23416
Assay: Activity at human alpha-2GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 465.42, ALogP -0.88, HBA 11, HBD 3, PSA 197.58, QED 0.14
Compound (SMILES): CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O
InChIKey: DYKFCLLONBREIL-KVUCHLLUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 457.48, ALogP 0.19, HBA 9, HBD 5, PSA 164.63, QED 0.4
Compound (SMILES): CC(=O)CC(=O)CCC(=O)O
InChIKey: WYEPBHZLDUPIOD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: Inhibition of human KDM4E expressed in Escherichia coli using methyl lysine peptide substrate by AlphaScreen assay
Measurement: IC50 = 23900 nM (pChEMBL 4.619999885559082)
Descriptors: MW 158.15, ALogP 0.4, HBA 3, HBD 1, PSA 71.44, QED 0.59
Compound (SMILES): C[C@@H]1C(=O)O[C@H]2[C@H](O)[C@@]34O[C@@H]5OC(=O)[C@H](O)[C@@]56[C@H](C(C)(C)C)[C@H](O)C(OC3=O)[C@]64[C@@]12O
InChIKey: SDFUECHWMIWNAG-ANJFEFBOSA-N
Target: Glycine receptor subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P23416
Assay: Activity at human alpha-2GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 440.4, ALogP -2.4, HBA 11, HBD 4, PSA 169.05, QED 0.23
Compound (SMILES): C[C@@H]1C(=O)O[C@H]2C[C@@]34O[C@@H]5OC(=O)[C@H](O)[C@@]56[C@H](C(C)(C)C)[C@H](O)C(OC3=O)[C@]64[C@]21O
InChIKey: HXSVRRZOLBFCIQ-YKWLXHBJSA-N
Target: Glycine receptor subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P23416
Assay: Activity at human alpha-2GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 424.4, ALogP -1.37, HBA 10, HBD 3, PSA 148.82, QED 0.31
Compound (SMILES): C[C@@H]1C(=O)OC2[C@@H]3OCO[C@H]4C(=O)OC5OC6(C(=O)OC7C[C@@H](C(C)(C)C)C54[C@]736)[C@]21O
InChIKey: XJBJGLNUNFWUIO-RWHKAFOFSA-N
Target: Glycine receptor subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P23416
Assay: Activity at human alpha-2GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 436.41, ALogP -0.35, HBA 10, HBD 1, PSA 126.82, QED 0.4
Compound (SMILES): CC1=C2[C@H](C[C@]34[C@H]5C[C@@H](C(C)(C)C)[C@]36[C@@H](OC(=O)[C@@H]6O)O[C@]24OC5=O)OC1=O
InChIKey: KQXWWKYPPREDFP-VETRYGRWSA-N
Target: Glycine receptor subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P23416
Assay: Activity at human alpha-2GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 390.39, ALogP 0.81, HBA 8, HBD 1, PSA 108.36, QED 0.48
Compound (SMILES): CO[C@H]1C(=O)O[C@H]2O[C@@]34OC(=O)[C@@H]5[C@H](O)[C@@H](C(C)(C)C)[C@@]21[C@@]53[C@@H](O)[C@@H]1OC(=O)[C@@H](C)[C@@]14O
InChIKey: RYOIKJMKJWXJLR-XWGAEZTCSA-N
Target: Glycine receptor subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P23416
Assay: Activity at human alpha-2GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 454.43, ALogP -1.54, HBA 11, HBD 3, PSA 158.05, QED 0.31
Compound (SMILES): C[C@@H]1C(=O)O[C@H]2[C@H](O)[C@]34[C@@H]5C(=O)O[C@@]3(O[C@@H]3OC(=O)[C@H](O)[C@@]34[C@H](C(C)(C)C)[C@@H]5F)[C@@]12O
InChIKey: JZIFCIVXVBTBHC-AAMQQLDBSA-N
Target: Glycine receptor subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P23416
Assay: Activity at human alpha-2GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 442.39, ALogP -1.22, HBA 10, HBD 3, PSA 148.82, QED 0.31
Compound (SMILES): Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cn4cnnn4)[C@H]3SC2)s1
InChIKey: MLYYVTUWGNIJIB-BXKDBHETSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (NIBR assay) measured by fluorescence polarization method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 454.52, ALogP -0.64, HBA 12, HBD 2, PSA 156.09, QED 0.41
Compound (SMILES): N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: VDLOJRUTNRJDJO-ZYNSJIGGSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: Inhibition of human lysosomal alpha-glucosidase
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 193.2, ALogP -3.48, HBA 6, HBD 6, PSA 127.17, QED 0.26
Compound (SMILES): O=C1C(=O)N(CN2CCOCC2)c2ccccc21
InChIKey: ZRUIMDMDIRQCKV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 246.27, ALogP 0.51, HBA 4, HBD 0, PSA 49.85, QED 0.71