lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCCCCCCC/C=C/CC/C=C(\C)C(=O)NCCOC(C)=O
InChIKey: QXKJTHBWYQHGEY-UEAIFQQQSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from CB1 receptor in CD rat brain membranes
Measurement: Ki = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 407.64, ALogP 6.65, HBA 3, HBD 1, PSA 55.4, QED 0.11
Compound (SMILES): COc1cc(O)cc(/C=C/c2ccc(O)cc2)c1
InChIKey: KUWZXOMQXYWKBS-NSCUHMNNSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of CYP1B1 (unknown origin)
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 242.27, ALogP 3.28, HBA 3, HBD 2, PSA 49.69, QED 0.81
Compound (SMILES): CCCCCCCCCCCCCCC[C@H]1O[C@]1(C)C(=O)NC(C)COC(C)=O
InChIKey: MILXVDLKZSMGBO-ZUBLCLOHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from CB1 receptor in CD rat brain membranes
Measurement: Ki = 17900 nM (pChEMBL 4.75)
Descriptors: MW 411.63, ALogP 5.69, HBA 4, HBD 1, PSA 67.93, QED 0.18
Compound (SMILES): CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(OC)c(OC)cc21.Cl
InChIKey: HUEYSSLYFJVUIS-MRFSYGAJSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 480.65, ALogP 4.94, HBA 6, HBD 1, PSA 52.19, QED 0.61
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O
InChIKey: INIPQDKLXQHEAJ-NCQSLMINSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE assessed as hydrolysis of acetylcholine preincubated for 15 mins measured after 15 mins by colorimetric Ellman assay
Measurement: IC50 = 24040 nM (pChEMBL 4.619999885559082)
Descriptors: MW 458.6, ALogP 4.13, HBA 5, HBD 2, PSA 108.74, QED 0.66
Compound (SMILES): COc1ccc(-c2c3c4cc(OC)c(OS(=O)(=O)O)cc4oc(=O)c3n3ccc4cc(OC)c(OC)cc4c23)cc1O
InChIKey: JMOHRMCZYHDLSW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3' processing activity
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 593.57, ALogP 4.94, HBA 11, HBD 2, PSA 155.37, QED 0.19
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: FELCJAPFJOPHSD-ROUWMTJPSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human CD73 assessed as reduction in inorganic phosphate release upon substrate hydrolysis using AMP/ATP as substrate incubated for 1 hr followed by substrate addition and measured after 2 hrs by malachite green reagent based colorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 440.71, ALogP 7.2, HBA 2, HBD 1, PSA 37.3, QED 0.36
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: DIFWJJFSELKWGA-IPQOMUISSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 expressed in baculovirus infected sf21 cells assessed as decrease in PGE2 formation using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition measured after 45 mins by LC-MS analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 424.71, ALogP 8.23, HBA 1, HBD 0, PSA 17.07, QED 0.36
Compound (SMILES): C=C1C(=O)O[C@@H]2/C=C(/C)C(=O)/C=C/[C@](C)(O)C[C@@H](OC(=O)C(C)C)[C@@H]12
InChIKey: DUQSSEQKLJQACA-FESGBCJUSA-N
Target: Transcriptional activator Myb (SINGLE PROTEIN), Gallus gallus
UniProt: P01103
Assay: Inhibition of c-Myb-induced mim-1 gene expression in doxycyclin-treated chicken HD11 cells after 24 hrs by GFP assay
Measurement: IC50 = 2924.15 nM (pChEMBL 5.53000020980835)
Descriptors: MW 348.4, ALogP 1.88, HBA 6, HBD 1, PSA 89.9, QED 0.61
Compound (SMILES): C=CCCCCC/C=C/[C@H](O)C#CC#C[C@@H](O)[C@H](C)O
InChIKey: BEZRAMBFCSSHHE-MTQUPGJJSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Sprague-Dawley rat lens aldose reductase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 276.38, ALogP 1.79, HBA 3, HBD 3, PSA 60.69, QED 0.36
Compound (SMILES): COc1cc(/C=C/CO)cc(OC)c1OC/C=C(\C)CCC=C(C)C
InChIKey: MWNIFFJAKKQUJF-NRHDHWSESA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 346.47, ALogP 4.78, HBA 4, HBD 1, PSA 47.92, QED 0.62
Compound (SMILES): C=C1C(=O)O[C@@H]2/C=C(/C)C(=O)[C@@H]3O[C@H]3[C@](C)(O)C[C@@H](OC(=O)C(C)C)[C@@H]12
InChIKey: RRILSSWTIAVLMG-OZUMSVRBSA-N
Target: Dihydroorotate dehydrogenase (fumarate) (SINGLE PROTEIN), Leishmania major
UniProt: Q4QEW7
Assay: Inhibition of recombinant oligo-histidine-tagged Leishmania major DHODH expressed in Escherichia coli BL21(DE3) cells using DHO as substrate measured after 60 secs
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 364.39, ALogP 1.09, HBA 7, HBD 1, PSA 102.43, QED 0.44
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@H](C)[C@@]3(O)C[C@H](O)[C@@](C)(C[C@@H](OC(=O)C(C)C)[C@@H]12)O3
InChIKey: HREHFPZHVCNOMQ-XNNFIIJVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition of fluormone binding to human PPARgamma LBD after 2 hrs by competitive fluorescence polarization assay
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 368.43, ALogP 1.31, HBA 7, HBD 2, PSA 102.29, QED 0.56
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@H](C)[C@@]3(O)CC[C@@](C)(C[C@@H](OC(=O)C(C)C)[C@@H]12)O3
InChIKey: VKWNXJLVNFOOOS-QNIDSSLUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition of fluormone binding to human PPARgamma LBD after 2 hrs by competitive fluorescence polarization assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 352.43, ALogP 2.34, HBA 6, HBD 1, PSA 82.06, QED 0.61
Compound (SMILES): O=C(O)/C=C/c1ccc(O)c2oc(-c3ccc(O)c(O)c3)cc12
InChIKey: KSKIGSUQYGWNAK-ZZXKWVIFSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase using xanthine as substrate preincubated for 3 mins followed by substrate addition and measured for every 15 secs for 7 mins by spectrophotometric analysis
Measurement: IC50 = 16050 nM (pChEMBL 4.789999961853027)
Descriptors: MW 312.28, ALogP 3.31, HBA 5, HBD 4, PSA 111.13, QED 0.44
Compound (SMILES): COc1cc(/C=C/C(=O)OCc2ccccc2)ccc1O
InChIKey: DZAPHTCUSDTZAT-CSKARUKUSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Inhibition of human carbonic anhydrase 3 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 284.31, ALogP 3.16, HBA 4, HBD 1, PSA 55.76, QED 0.68
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1/C=C/c1ccc(O)c(O)c1)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIKey: YMGFTDKNIWPMGF-UCPJVGPRSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK SH2 domain
Measurement: IC50 = 23500 nM (pChEMBL 4.630000114440918)
Descriptors: MW 494.45, ALogP 3.34, HBA 9, HBD 7, PSA 184.98, QED 0.11
Compound (SMILES): O=C(/C=C/c1ccc(O)c2c1[C@H](C(=O)O)[C@@H](c1ccc(O)c(O)c1)O2)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIKey: UJZQBMQZMKFSRV-RGKBJLTCSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33436
Assay: Inhibition of gelatinolytic activity of MMP2 in rat lung homogenate after 40 mins by SDS-PAGE preincubated for 30 mins
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 538.46, ALogP 2.77, HBA 10, HBD 7, PSA 211.28, QED 0.13
Compound (SMILES): C/C=C/C#CC#C[C@H](O)CCO
InChIKey: ZIRUVVYZSHKYCQ-PBKGFPTLSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Sprague-Dawley rat lens aldose reductase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 164.2, ALogP 0.31, HBA 2, HBD 2, PSA 40.46, QED 0.58
Compound (SMILES): C[C@H]1CC[C@H]2C(C)(C)CCC[C@]23Oc2ccc(O)cc2C[C@]13C
InChIKey: UYLGYRGJFUJKFM-PXNLJIHASA-N
Target: Nucleoside diphosphate phosphatase ENTPD5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75356
Assay: Inhibition of human recombinant ENTPD5 expressed in insect cells assessed as reduction in UDP hydrolysis incubated for 1 hr in presence of UMP, GTP and ATP by Escherichia coli UMP kinase pyrH catalyzed UMP phosphorylation coupled luciferase assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 314.47, ALogP 5.33, HBA 2, HBD 1, PSA 29.46, QED 0.7
Compound (SMILES): CC1=C(C)C(=O)O[C@@H]([C@@H](C)[C@@]2(O)CC[C@H]3[C@@H]4[C@@H]5O[C@@H]5[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1
InChIKey: FAZIYUIDUNHZRG-PCTWTJKKSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-COV2 main protease expressed in Escherichia coli Rosetta cells using DABCYL-KTSAVLQSGFRKME-EDANS as substrate pre-incubated for 60 mins followed by substarte addition by FRET-based assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 470.61, ALogP 3.5, HBA 6, HBD 2, PSA 96.36, QED 0.47
Compound (SMILES): CN1C(=N)N/C(=C/c2c[nH]c3ccccc23)C1=O
InChIKey: INBAJENOTNXSTK-IZZDOVSWSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: Displacement of [3H]5-HT from human recombinant 5HT1E receptor stably expressed in HEK cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 240.27, ALogP 1.51, HBA 2, HBD 3, PSA 71.98, QED 0.66
Compound (SMILES): CN1C(=N)N/C(=C/c2c[nH]c3cc(Br)ccc23)C1=O
InChIKey: AKOYYWJWILIASW-NYYWCZLTSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine form human cloned 5HT2C receptor expressed in african green monkey COS7 cells by scintillation spectroscopy
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 319.16, ALogP 2.27, HBA 2, HBD 3, PSA 71.98, QED 0.71
Compound (SMILES): CN1C(=N)N(C)/C(=C/c2c[nH]c3cc(Br)ccc23)C1=O
InChIKey: OVVZEMAUZWSOHR-ZSUDRMHPSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine form human cloned 5HT2C receptor expressed in african green monkey COS7 cells by scintillation spectroscopy
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 333.19, ALogP 2.61, HBA 2, HBD 2, PSA 63.19, QED 0.79
Compound (SMILES): CC/N=C1\N(C)C(=O)/C(=C\c2c[nH]c3ccccc23)N1C
InChIKey: WPOIHWRJVKWRCZ-ZFCMMHTMSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]methylspiperone form human cloned 5HT2A receptor expressed in african green monkey COS7 cells by scintillation spectroscopy
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 282.35, ALogP 2.29, HBA 2, HBD 1, PSA 51.7, QED 0.86
Compound (SMILES): CC1(C)Oc2ccc3ccc(=O)oc3c2C[C@H]1O
InChIKey: UJSHBYQGQRPVNO-LLVKDONJSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 246.26, ALogP 1.87, HBA 4, HBD 1, PSA 59.67, QED 0.72
Compound (SMILES): COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(C)cc2c1C(=O)c1c(O)cccc1C2=O
InChIKey: JMDQOFZFOJHOMU-UJPYTVAASA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of sEH (unknown origin) assessed as 6-methoxy-2-naphthaldehyde formation by fluorometry assay using 40 uM cyano-(6-methoxy-naphthalen-2-yl)-methyl ester as substrate
Measurement: IC50 = 24300 nM (pChEMBL 4.610000133514404)
Descriptors: MW 446.41, ALogP -0.34, HBA 10, HBD 5, PSA 162.98, QED 0.36
Compound (SMILES): COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c(c1O)C(=O)c1c(cc(C)c(O)c1OC)C2=O
InChIKey: LQYQYAJWKXDTHR-PHVGODQESA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of sEH (unknown origin) assessed as 6-methoxy-2-naphthaldehyde formation by fluorometry assay using 40 uM cyano-(6-methoxy-naphthalen-2-yl)-methyl ester as substrate
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 492.43, ALogP -0.62, HBA 12, HBD 6, PSA 192.44, QED 0.26
Compound (SMILES): COc1cc(O)c2c3c1-c1c(O)cccc1[C@@H]1Oc4ccccc4[C@@H](CC2=O)[C@@H]31
InChIKey: ZVFNSNHXUYAPTP-VVTWNTARSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 386.4, ALogP 4.67, HBA 5, HBD 2, PSA 75.99, QED 0.64
Compound (SMILES): CC1=C(O)/C(=C/C(C)CCC/C(C)=C/CCc2coc(Cc3ccoc3)c2)OC1=O
InChIKey: GOKZWKYAKOVREM-IDGCABQSSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of recombinant His6-tagged human USP7 expressed in insect expression system using ubiquitin-Rh110 as substrate preincubated for 30 mins followed by substrate addition measured after 180 mins by fluorescence assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 410.51, ALogP 6.42, HBA 5, HBD 1, PSA 72.81, QED 0.36
Compound (SMILES): CC1=C(O)/C(=C/C(C)CC/C=C(/C)CCCc2coc(Cc3ccoc3)c2)OC1=O
InChIKey: YIWFEASCLZQHBJ-ULKYIVOUSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of recombinant His6-tagged human USP7 expressed in insect expression system using ubiquitin-Rh110 as substrate preincubated for 30 mins followed by substrate addition measured after 180 mins by fluorescence assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 410.51, ALogP 6.42, HBA 5, HBD 1, PSA 72.81, QED 0.36
Compound (SMILES): CC1=CCC[C@H]2[C@](C)(CC3=CC(=O)C=C(N)C3=O)[C@@H](C)CC[C@]12C
InChIKey: LIBLOJFUIMXLIF-FEHMIHBQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B (1 to 322 residues) expressed in Escherichia coli using pNPP as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 327.47, ALogP 4.1, HBA 3, HBD 1, PSA 60.16, QED 0.61
Compound (SMILES): COc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(OC)c1OC
InChIKey: VABYUUZNAVQNPG-BQYQJAHWSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 317.34, ALogP 2.04, HBA 5, HBD 0, PSA 65.07, QED 0.78
Compound (SMILES): CN1Cc2c(ccc3c2OCO3)-c2ccc3cc4c(cc3c21)OCO4
InChIKey: CIUHLXZTZWTVFL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using S-acetylthiocholine iodide as substrate pretreated for 20 mins followed by substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 333.34, ALogP 3.91, HBA 5, HBD 0, PSA 40.16, QED 0.62
Compound (SMILES): Nc1ncc(/C=C/CNC(=O)c2ccc[nH]2)[nH]1
InChIKey: PJKFCZYTTBYEHL-HNQUOIGGSA-N
Target: Potassium voltage-gated channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09470
Assay: Inhibition of human Kv1.1 expressed in CHO cells at -80 mV holding potential by whole cell automated patch clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 231.26, ALogP 0.76, HBA 3, HBD 4, PSA 99.59, QED 0.62
Compound (SMILES): COc1ccc(-c2coc3cc(OC)cc(O)c3c2=O)cc1
InChIKey: DQNLRFRBAWCJHQ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 298.29, ALogP 3.18, HBA 5, HBD 1, PSA 68.9, QED 0.8
Compound (SMILES): COc1cc2c(c(OC)c1OC)-c1ccc(O)c(=O)cc1[C@@H](N)CC2
InChIKey: IRVWPZRYDQROLU-ZDUSSCGKSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  100000 nM (pChEMBL 4)
Descriptors: MW 343.38, ALogP 2.39, HBA 6, HBD 2, PSA 91.01, QED 0.89
Compound (SMILES): CC1=CC(=O)C2=C(C)CC[C@@H]3[C@H](OC(=O)[C@H]3C)[C@@H]12
InChIKey: BJPSSVHNEGMBDQ-NUZBWSBOSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 246.31, ALogP 2.42, HBA 3, HBD 0, PSA 43.37, QED 0.62
Compound (SMILES): COc1ccc2c3c4n(c2c1)[C@H](C=C(C)C)OOC(C)(C)C[C@@H]4N1C(=O)[C@@H]2CCCN2C(=O)[C@]1(O)[C@H]3O
InChIKey: LRXYHMMJJCTUMY-KZXQSYCZSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei brucei recombinant rhodesain after 5 mins by spectrofluorimetry
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 511.58, ALogP 2.86, HBA 8, HBD 2, PSA 113.7, QED 0.47
Compound (SMILES): CC(=O)N[C@H]1[C@H](O[C@H]2CC[C@]3(C)[C@H]4CC=C5[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: VRFWJSCLROXBBW-FUHHSGJXSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 subtype C integrase using double-stranded FITC-labelled target DNA as substrate pre-incubated for 45 mins followed by substrate addition measured after 60 mins by strand transfer inhibition assay
Measurement: IC50 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 659.91, ALogP 5.2, HBA 7, HBD 5, PSA 145.55, QED 0.2
Compound (SMILES): COc1ccc2c(c1)[nH]c1c(CC=C(C)C)c(O)c(C=O)cc12
InChIKey: RJWKVZMWLOWCMX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE in human serum using butyrylthiocholine iodide as substrate measured every 30s for 5 mins by Ellman's spectrophotometric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 309.37, ALogP 4.36, HBA 3, HBD 2, PSA 62.32, QED 0.56
Compound (SMILES): CC1=C(O)/C(=C/[C@@H](C)CCC/C(C)=C/CC/C(C)=C/CCc2ccoc2)OC1=O
InChIKey: HPVSJNGZYYDDMU-CHVWLSOJSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B (1 to 322 residues) expressed in Escherichia coli using pNPP as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 398.54, ALogP 6.96, HBA 4, HBD 1, PSA 59.67, QED 0.32
Compound (SMILES): CC1=C(O)/C(=C/[C@@H](C)CCC/C(C)=C/CCC(C)(O)CCCc2ccoc2)OC1=O
InChIKey: QFBUNOKEKXMSCV-UYYPKTQPSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B (1 to 322 residues) expressed in Escherichia coli using pNPP as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 416.56, ALogP 6.16, HBA 5, HBD 2, PSA 79.9, QED 0.32
Compound (SMILES): O=C(O)C[C@@H]1C(=O)O[C@H]2[C@@H]3OC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)OC[C@H]2O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]3OC(=O)c2cc(O)c(O)c3c2[C@H]1[C@H](O)C(=O)O3
InChIKey: HGJXAVROWQLCTP-YABCKIEDSA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P52020
Assay: Inhibition of C-terminal hexahistidine-tagged rat recombinant squalene epoxidase without N-terminal putative membrane domain expressed in Escherichia coli
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 954.66, ALogP 0, HBA 26, HBD 13, PSA 447.09, QED 0.06
Compound (SMILES): O=C1OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2OC(=O)c2cc(O)c(O)c(O)c2-c2c(O)c(O)c3oc(=O)c4c(c(O)c(O)c5oc(=O)c2c3c54)-c2c1cc(O)c(O)c2O
InChIKey: IQHIEHIKNWLKFB-ITTSEVFZSA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P52020
Assay: Inhibition of C-terminal hexahistidine-tagged rat recombinant squalene epoxidase without N-terminal putative membrane domain expressed in Escherichia coli
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 782.53, ALogP 0.02, HBA 22, HBD 13, PSA 385.24, QED 0.04
Compound (SMILES): O=C1O[C@@H]2[C@@H](OC(=O)c3cc(O)c(O)c(O)c3-c3c1cc(O)c(O)c3O)[C@H](O)O[C@@H]1COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c4oc(=O)c5c(c(O)c(O)c6oc(=O)c3c4c65)-c3c(cc(O)c(O)c3O)C(=O)O[C@@H]21
InChIKey: ZJVUMAFASBFUBG-RILGRMFESA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P52020
Assay: Inhibition of C-terminal hexahistidine-tagged rat recombinant squalene epoxidase without N-terminal putative membrane domain expressed in Escherichia coli
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 1084.72
Compound (SMILES): O[C@]12CCCCCC[C@@H]3CCN4CCC[C@](O)(CCCCCC[C@@H]5CCN(CCC1)[C@H]2O5)[C@@H]4O3
InChIKey: XBUGUOQUMLNGNN-BNNSEFEDSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-Met phosphorylation using Z-LYTE Tyr6 Peptide as a substrate preincubated for 1 hr followed by substrate addition measured after 1 hr in presence of ATP by fluorescence based plate reader analysis
Measurement: IC50 = 19900 nM (pChEMBL 4.699999809265137)
Descriptors: MW 478.72, ALogP 4.57, HBA 6, HBD 2, PSA 65.4, QED 0.53
Compound (SMILES): C=C(C)[C@@H]1CC=C2[C@@H](CC[C@]3(C)[C@@H]([C@H](C)C[C@@H]4C[C@@H](C)C(=O)O4)CC[C@@]23C)[C@@]1(C)CCC(=O)OC
InChIKey: IIPIWCJQGIFRHH-CVMHBQFTSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase 2alpha
Measurement: IC50 = 75700 nM (pChEMBL 4.119999885559082)
Descriptors: MW 484.72, ALogP 7.28, HBA 4, HBD 0, PSA 52.6, QED 0.28
Compound (SMILES): C=C(C)[C@@H]1CC=C2[C@@H](CC[C@]3(C)[C@@H]([C@H](C)C[C@@H]4C[C@@H](C)C(=O)O4)CC[C@@]23C)[C@@]1(C)CCC(=O)O
InChIKey: ZDQKZDFYRZDVIL-XLPYTDSASA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase 2alpha
Measurement: IC50 = 42600 nM (pChEMBL 4.369999885559082)
Descriptors: MW 470.69, ALogP 7.19, HBA 3, HBD 1, PSA 63.6, QED 0.32
Compound (SMILES): C=C(C)[C@@H]1CC=C2[C@@H](CC[C@]3(C)[C@@H]([C@H](C)C[C@H](O)C[C@@H](C)CO)CC[C@@]23C)[C@@]1(C)CCCO
InChIKey: JFEIXQKYVJTKKW-KYELGKBTSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase 2alpha
Measurement: IC50 = 50400 nM (pChEMBL 4.300000190734863)
Descriptors: MW 460.74, ALogP 6.53, HBA 3, HBD 3, PSA 60.69, QED 0.32
Compound (SMILES): CNCCCOc1c(Br)cc(CCNC(=O)/C(Cc2ccc(OC)c(Br)c2)=N/O)cc1Br
InChIKey: QNWJAZMBGXECMI-TURZUDJPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine as substrate preincubated with enzyme for 30 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 636.18, ALogP 4.7, HBA 6, HBD 3, PSA 92.18, QED 0.14
Compound (SMILES): C[C@@H]1CC[C@@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
InChIKey: KWVISVAMQJWJSZ-VKROHFNGSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 413.65, ALogP 5.29, HBA 3, HBD 2, PSA 41.49, QED 0.53
Compound (SMILES): C=C(C)[C@@H]1CC=C2[C@@H](CC[C@]3(C)[C@@H]([C@H](C)CC(=O)C[C@@H](C)C(=O)OC)CC[C@@]23C)[C@@]1(C)CCC(=O)OC
InChIKey: SPNCPJHJJONRPM-YKSJTIPHSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase 2alpha
Measurement: IC50 = 67300 nM (pChEMBL 4.170000076293945)
Descriptors: MW 514.75, ALogP 7.1, HBA 5, HBD 0, PSA 69.67, QED 0.23
Compound (SMILES): NC(=O)Cc1ccc(O)cc1
InChIKey: YBPAYPRLUDCSEY-UHFFFAOYSA-N
Target: PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96878
Assay: Inhibition of Mycobacterium tuberculosis recombinant Rv3273 beta-carbonic anhydrase after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 9120 nM (pChEMBL 5.039999961853027)
Descriptors: MW 151.17, ALogP 0.42, HBA 2, HBD 2, PSA 63.32, QED 0.64
Compound (SMILES): C[C@]1(OC(=O)/C=C/c2ccccc2)C[C@@H](O)[C@]2(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21
InChIKey: KVRQGMOSZKPBNS-FMHLWDFHSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 494.49, ALogP -1.2, HBA 11, HBD 6, PSA 175.37, QED 0.21
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: RWNHLTKFBKYDOJ-DDHMHSPCSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in insect cells assessed as decrease in production of 5-HPETE and 5-HETE using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 20 mins in dark by ferric ion oxidation-xylenol orange method
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 488.71, ALogP 5.18, HBA 4, HBD 4, PSA 97.99, QED 0.4
Compound (SMILES): CC(=O)O[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: JAYAGJDXJIDEKI-PTGWOZRBSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 1000000 nM (pChEMBL 3)
Descriptors: MW 985.13, ALogP 0.61, HBA 20, HBD 8, PSA 288.28, QED 0.1
Compound (SMILES): C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3C[C@@H](O)[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](C)O2)[C@@H](C)O1
InChIKey: OBATZBGFDSVCJD-LALPQLPRSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 943.09, ALogP 0.04, HBA 19, HBD 9, PSA 282.21, QED 0.1
Compound (SMILES): C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)[C@@H](O)C[C@]12O
InChIKey: PVAMXWLZJKTXFW-VQMOFDJESA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 390.52, ALogP 2.58, HBA 5, HBD 3, PSA 86.99, QED 0.6
Compound (SMILES): C[C@@H]1CC[C@@]2(OC1)O[C@H]1[C@@H](O)[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
InChIKey: UVYVLBIGDKGWPX-XJVHMSFUSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Inducers of Hypoxia Response. (Class of assay: confirmatory) [Related pubchem assays: 914 (Primary screen.), 915 (Primary screen.)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 1229.32
Compound (SMILES): COc1cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1-c1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)ccc1O
InChIKey: OIFVLHZEBAXHPM-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 after 60 mins by FRET assay
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 552.49, ALogP 5.44, HBA 10, HBD 5, PSA 170.8, QED 0.19
Compound (SMILES): CC1=CC[C@@]2(C)CC[C@@](O)(C(C)C)[C@@H]2[C@@H](OC(=O)c2ccc(O)cc2)C1
InChIKey: CYSHNJQMYORNJI-YUVXSKOASA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of ligand binding to ERalpha (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 33.1 nM (pChEMBL 7.480000019073486)
Descriptors: MW 358.48, ALogP 4.46, HBA 4, HBD 2, PSA 66.76, QED 0.62
Compound (SMILES): COc1cc([C@H]2c3cc(O)c(OC)cc3C[C@H]3C(=O)OC[C@H]23)ccc1O
InChIKey: CAYMSCGTKZIVTN-TYILLQQXSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 after 30 mins by fluorometric assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 356.37, ALogP 2.59, HBA 6, HBD 2, PSA 85.22, QED 0.82
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c12
InChIKey: IPQKDIRUZHOIOM-IAAKTDFRSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 432.38, ALogP 0.05, HBA 10, HBD 6, PSA 170.05, QED 0.31
Compound (SMILES): COc1cc(C(=O)O[C@H]2CC(C)=CC[C@@]3(C)CC[C@@](O)(C(C)C)[C@H]23)ccc1O
InChIKey: YEQVRBJRNFLOQJ-PABCKOPISA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 388.5, ALogP 4.47, HBA 5, HBD 2, PSA 75.99, QED 0.59
Compound (SMILES): CCCCCCCCCCCCCCCCC/C=C\CC/C=C\CCCC(=O)O
InChIKey: QHCUSXRHMXVISV-ZCIBKELESA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human DNA topoisomerase 1
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 406.7, ALogP 9.4, HBA 1, HBD 1, PSA 37.3, QED 0.14
Compound (SMILES): CCCCCCCC/C=C/CCCCCCCC(=O)O
InChIKey: ZQPPMHVWECSIRJ-MDZDMXLPSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Binding affinity against Adipocyte lipid binding protein
Measurement: Kd = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 282.47, ALogP 6.11, HBA 1, HBD 1, PSA 37.3, QED 0.29
Compound (SMILES): Cc1c(O)c(C)c2occ(-c3ccc(O)cc3)c(=O)c2c1O
InChIKey: VSEIMGCATUFLSE-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estradiol from human recombinant ERbeta
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 298.29, ALogP 3.19, HBA 5, HBD 3, PSA 90.9, QED 0.64
Compound (SMILES): COc1c(O)cc(O)c2c(=O)c3cccc(O)c3n(C)c12
InChIKey: QEGXAAUCDUFHPJ-UHFFFAOYSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of human recombinant cathepsin V expressed in Pichia pastoris
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 287.27, ALogP 1.82, HBA 6, HBD 3, PSA 91.92, QED 0.59
Compound (SMILES): CC1(C)C=Cc2c(O)cc(-c3cc4ccc(O)cc4o3)cc2O1
InChIKey: CHAAQDMHLLQJRO-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of XOD (unknown origin) using xanthine as substrate preincubated for 30 mins followed by xanthine addition measured after 30 mins by microplate reader
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 308.33, ALogP 4.7, HBA 4, HBD 2, PSA 62.83, QED 0.68
Compound (SMILES): Oc1cc(O)cc(-c2cc3ccc(O)cc3o2)c1
InChIKey: LHPRYOJTASOZGJ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 6146 nM (pChEMBL 5.210000038146973)
Descriptors: MW 242.23, ALogP 3.22, HBA 4, HBD 3, PSA 73.83, QED 0.61
Compound (SMILES): CC(C)(O)[C@@H]1Cc2cc3ccc(=O)oc3cc2O1
InChIKey: FWYSBEAFFPBAQU-LBPRGKRZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE by spectrophotometry
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 246.26, ALogP 1.87, HBA 4, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): COc1cc(/C=C2\CCn3c2nc2ccccc2c3=O)cc(OC)c1O
InChIKey: UBCUTNIGHUVICE-UKTHLTGXSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5LO-mediated LTB4 production in human neutrophils by RIA
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 350.37, ALogP 3.06, HBA 6, HBD 1, PSA 73.58, QED 0.79
Compound (SMILES): CCn1c(=O)ccc2cc(COc3cc(F)cc(C4(OC)CCOCC4)c3)ccc21
InChIKey: ZROVOGSXAWNIQB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory concentration required against 5-lipoxygenase activity in cytosolic fractions of human neutrophils
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 411.47, ALogP 4.39, HBA 5, HBD 0, PSA 49.69, QED 0.6
Compound (SMILES): C[C@@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C4=CC(=O)c5c(cc(O)c(O)c5C(=O)O)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
InChIKey: IGEUWSSSLAVCIX-GPQUBRLFSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase 2 p170alpha assessed as relaxation of lambda ZAPII plasmid Bluescript KS+ DNA by SDS electrophoresis
Measurement: IC50 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 496.6, ALogP 5.67, HBA 5, HBD 4, PSA 132.13, QED 0.39
Compound (SMILES): COc1cc(/C=C2\CCn3c2nc2ccccc2c3=O)cc(OC)c1OC(C)=O
InChIKey: AXEBTZCLYKIXII-XNTDXEJSSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5LO-mediated LTB4 production in human neutrophils by RIA
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 392.41, ALogP 3.28, HBA 7, HBD 0, PSA 79.65, QED 0.5
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O
InChIKey: YBGBNHHXOJXFNM-UQCMLMITSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE assessed as hydrolysis of acetylcholine preincubated for 15 mins measured after 15 mins by colorimetric Ellman assay
Measurement: IC50 = 25910 nM (pChEMBL 4.590000152587891)
Descriptors: MW 460.61, ALogP 3.93, HBA 5, HBD 3, PSA 111.9, QED 0.59
Compound (SMILES): C[C@H](CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3=O)C(=O)O
InChIKey: VBGDQDJVTLQGNO-JXLWEQSJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE assessed as hydrolysis of acetylcholine preincubated for 15 mins measured after 15 mins by colorimetric Ellman assay
Measurement: IC50 = 18350 nM (pChEMBL 4.739999771118164)
Descriptors: MW 512.64, ALogP 4.55, HBA 6, HBD 1, PSA 122.65, QED 0.55
Compound (SMILES): CCCCCCCCCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1
InChIKey: TYCUSKFOGZNIBO-UHFFFAOYSA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P52020
Assay: Inhibition of C-terminal hexahistidine-tagged rat recombinant squalene epoxidase without N-terminal putative membrane domain expressed in Escherichia coli
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 394.55, ALogP 6.44, HBA 5, HBD 3, PSA 86.99, QED 0.17
Compound (SMILES): CC1(C)C=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC1
InChIKey: RGZSSKBTFGNUCG-VNTGHVHSSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP-1B expressed in Escherichia coli TB1 using p-nitrophenyl phosphate as substrate after 1 hr
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 456.71, ALogP 7.23, HBA 2, HBD 2, PSA 57.53, QED 0.41
Compound (SMILES): CCCCOC(=O)c1cc(O)c(O)c(O)c1-c1c(C(=O)OCCCC)cc(O)c(O)c1O
InChIKey: YBKLTEMZFJRBLV-UHFFFAOYSA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P52020
Assay: Inhibition of C-terminal hexahistidine-tagged rat recombinant squalene epoxidase without N-terminal putative membrane domain expressed in Escherichia coli
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 450.44, ALogP 3.5, HBA 10, HBD 6, PSA 173.98, QED 0.19
Compound (SMILES): CCCCCCOC(=O)c1cc(O)c(O)c(O)c1-c1c(C(=O)OCCCCCC)cc(O)c(O)c1O
InChIKey: BWHLESPIKLEINO-UHFFFAOYSA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P52020
Assay: Inhibition of C-terminal hexahistidine-tagged rat recombinant squalene epoxidase without N-terminal putative membrane domain expressed in Escherichia coli
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 506.55, ALogP 5.06, HBA 10, HBD 6, PSA 173.98, QED 0.12
Compound (SMILES): CC(C)=CCC/C(C)=C/Cc1c(-c2ccc(O)cc2O)oc2cc(O)cc(O)c2c1=O
InChIKey: GRRICQNASNJYBZ-VIZOYTHASA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase from human placental microsomes
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 422.48, ALogP 5.52, HBA 6, HBD 4, PSA 111.13, QED 0.39
Compound (SMILES): COc1cc(/C=C/C(=O)OC/C(C)=C/Cc2c(O)ccc(C(=O)/C=C/c3ccc(O)cc3O)c2O)ccc1O
InChIKey: OFKHJNZDWNKYOY-MNYVGDBSSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase from human placental microsomes
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 532.55, ALogP 4.86, HBA 9, HBD 5, PSA 153.75, QED 0.11
Compound (SMILES): C/C(=C\Cc1c(O)ccc(C(=O)/C=C/c2ccc(O)cc2O)c1O)COC(=O)/C=C/c1ccc(O)cc1
InChIKey: XXQUTHYOIGFGPG-MPKNGZDBSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase from human placental microsomes
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 502.52, ALogP 4.86, HBA 8, HBD 5, PSA 144.52, QED 0.12
Compound (SMILES): CC(C)=CCc1c(O)cc(O)cc1-c1cc2ccc(O)cc2o1
InChIKey: KDDIWXQFRQYXCG-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase from human placental microsomes
Measurement: IC50 = 31100 nM (pChEMBL 4.510000228881836)
Descriptors: MW 310.35, ALogP 4.73, HBA 4, HBD 3, PSA 73.83, QED 0.61
Compound (SMILES): CCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1-c1c(C(=O)OCCCCCCCC)cc(O)c(O)c1O
InChIKey: PMBQYBNYQFOYGO-UHFFFAOYSA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P52020
Assay: Inhibition of C-terminal hexahistidine-tagged rat recombinant squalene epoxidase without N-terminal putative membrane domain expressed in Escherichia coli
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 562.66, ALogP 6.62, HBA 10, HBD 6, PSA 173.98, QED 0.07
Compound (SMILES): CCCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1-c1c(C(=O)OCCCCCCCCCC)cc(O)c(O)c1O
InChIKey: AJAMVEIVZOSMFN-UHFFFAOYSA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P52020
Assay: Inhibition of C-terminal hexahistidine-tagged rat recombinant squalene epoxidase without N-terminal putative membrane domain expressed in Escherichia coli
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 618.76, ALogP 8.18, HBA 10, HBD 6, PSA 173.98, QED 0.05
Compound (SMILES): CCCCCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1-c1c(C(=O)OCCCCCCCCCCCC)cc(O)c(O)c1O
InChIKey: IGYUQZSULKUDLI-UHFFFAOYSA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P52020
Assay: Inhibition of C-terminal hexahistidine-tagged rat recombinant squalene epoxidase without N-terminal putative membrane domain expressed in Escherichia coli
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 674.87, ALogP 9.74, HBA 10, HBD 6, PSA 173.98, QED 0.03
Compound (SMILES): CCCCCCCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1-c1c(C(=O)OCCCCCCCCCCCCCC)cc(O)c(O)c1O
InChIKey: HWEBZBWZDIIEGE-UHFFFAOYSA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P52020
Assay: Inhibition of C-terminal hexahistidine-tagged rat recombinant squalene epoxidase without N-terminal putative membrane domain expressed in Escherichia coli
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 730.98, ALogP 11.3, HBA 10, HBD 6, PSA 173.98, QED 0.03
Compound (SMILES): CCCCCCCCCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1-c1c(C(=O)OCCCCCCCCCCCCCCCC)cc(O)c(O)c1O
InChIKey: OXUPHKLXOIYSCT-UHFFFAOYSA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P52020
Assay: Inhibition of C-terminal hexahistidine-tagged rat recombinant squalene epoxidase without N-terminal putative membrane domain expressed in Escherichia coli
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 787.09, ALogP 12.86, HBA 10, HBD 6, PSA 173.98, QED 0.02
Compound (SMILES): CCCCCCCCCCCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1-c1c(C(=O)OCCCCCCCCCCCCCCCC)cc(O)c(O)c1O
InChIKey: DLTFDKZEPBFKGV-UHFFFAOYSA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P52020
Assay: Inhibition of C-terminal hexahistidine-tagged rat recombinant squalene epoxidase without N-terminal putative membrane domain expressed in Escherichia coli
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 815.14, ALogP 13.64, HBA 10, HBD 6, PSA 173.98, QED 0.02
Compound (SMILES): O=C1O[C@H]2[C@H](O)[C@@H](CO)OC(O)[C@@H]2OC(=O)c2cc(O)c(O)c(O)c2-c2c1cc(O)c(O)c2O
InChIKey: GEAGRKQCZVLNAU-NNIZZFLASA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P52020
Assay: Inhibition of C-terminal hexahistidine-tagged rat recombinant squalene epoxidase without N-terminal putative membrane domain expressed in Escherichia coli
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 482.35, ALogP -1.28, HBA 14, HBD 9, PSA 243.9, QED 0.17
Compound (SMILES): O=C(O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@H]2[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: JCGHAEBIBSEQAD-UUUCSUBKSA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P52020
Assay: Inhibition of C-terminal hexahistidine-tagged rat recombinant squalene epoxidase without N-terminal putative membrane domain expressed in Escherichia coli
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 938.67, ALogP 1.67, HBA 26, HBD 15, PSA 444.18, QED 0.07
Compound (SMILES): O=C(O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@H]2[C@@H]2OC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@@H]12)c1cc(O)c(O)c(O)c1
InChIKey: SWRFKGRMQVLMKA-JIZJWZDPSA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P52020
Assay: Inhibition of C-terminal hexahistidine-tagged rat recombinant squalene epoxidase without N-terminal putative membrane domain expressed in Escherichia coli
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 936.65, ALogP 1.65, HBA 26, HBD 15, PSA 444.18, QED 0.07
Compound (SMILES): O=C(O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(Oc4c(C(=O)O)cc(O)c(O)c4O)c(O)c3O)C(=O)O[C@H]([C@H]1O)[C@@H]2O)c1cc(O)c(O)c(O)c1
InChIKey: AJIFASHLGBHDDS-GEFDNOIESA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P52020
Assay: Inhibition of C-terminal hexahistidine-tagged rat recombinant squalene epoxidase without N-terminal putative membrane domain expressed in Escherichia coli
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 802.56, ALogP 0.61, HBA 22, HBD 14, PSA 397.65, QED 0.07
Compound (SMILES): O=C1O[C@H]2[C@@H]3OC(=O)c4cc(Oc5c(C(=O)O)cc(O)c(O)c5O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)OC[C@H]2O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]3OC(=O)c2cc(O)c(O)c3c2[C@@H]2C1=CC(=O)[C@](O)(O3)C2(O)O
InChIKey: MWPRJJBXNINUTQ-PDRZNIRRSA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P52020
Assay: Inhibition of C-terminal hexahistidine-tagged rat recombinant squalene epoxidase without N-terminal putative membrane domain expressed in Escherichia coli
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 1120.75
Compound (SMILES): O=C1OC[C@H]2OC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)c4c3C(=O)O[C@H]([C@H]3OC(=O)c5c-4c(O)c(O)c(O)c5[C@H]3O)[C@@H]2OC(=O)c2cc(O)c(O)c(O)c2-c2c1cc(O)c(O)c2O
InChIKey: UDYKDZHZAKSYCO-JLQXGYSZSA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P52020
Assay: Inhibition of C-terminal hexahistidine-tagged rat recombinant squalene epoxidase without N-terminal putative membrane domain expressed in Escherichia coli
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 934.63, ALogP 1.32, HBA 26, HBD 16, PSA 455.18, QED 0.06
Compound (SMILES): O=C(O[C@@H]1COC(=O)c2cc(O)c(O)c(O)c2-c2c(cc(O)c(O)c2O)C(=O)O[C@H]1[C@@H]1OC(=O)c2cc(O)c(O)c(O)c2-c2c(O)c(O)c(O)c3c2C(=O)O[C@H]1[C@@H]3O)c1cc(O)c(O)c(O)c1
InChIKey: MMQXBTULXAEKQE-LVFBLPLOSA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P52020
Assay: Inhibition of C-terminal hexahistidine-tagged rat recombinant squalene epoxidase without N-terminal putative membrane domain expressed in Escherichia coli
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 936.65, ALogP 1.34, HBA 26, HBD 16, PSA 455.18, QED 0.07
Compound (SMILES): O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1Oc1cc2c(c(O)c1O)-c1c(cc(O)c(O)c1O)C(=O)O[C@H]1[C@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](OC(=O)c3cc(O)c(O)c(O)c3)O[C@@H]1COC2=O)c1cc(O)c(O)c(O)c1
InChIKey: JINKDBDMNDOXQD-GUGUHVDASA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P52020
Assay: Inhibition of C-terminal hexahistidine-tagged rat recombinant squalene epoxidase without N-terminal putative membrane domain expressed in Escherichia coli
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 1877.33