lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S(=O)([O-])C[C@H]1O[C@H](OC[C@H](O)CO)[C@H](O)[C@@H](O)[C@@H]1O.[Na+]
InChIKey: WVJQMTBDUPJZIS-CWWFDSDNSA-M
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase activity assessed as residual enzyme activity by poly(rA)n.oligo(dT)12-18-directed incorporation of [3H]dTTP into DNA
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 318.3, ALogP -3.95, HBA 9, HBD 6, PSA 173.98, QED 0.27
Compound (SMILES): OC[C@@H](O)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIKey: NHJUPBDCSOGIKX-NTXXKDEISA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase activity assessed as residual enzyme activity by poly(rA)n.oligo(dT)12-18-directed incorporation of [3H]dTTP into DNA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 254.24, ALogP -3.84, HBA 8, HBD 6, PSA 139.84, QED 0.29
Compound (SMILES): CC(C)=CCCC1(C)C=Cc2cc(O)cc(C)c2O1
InChIKey: OBBCGWKGCBJQIW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 258.36, ALogP 4.61, HBA 2, HBD 1, PSA 29.46, QED 0.8
Compound (SMILES): CC(C)=CCC/C(C)=C/CC1=CC(=O)C=C(C)C1=O
InChIKey: VDDALGSXMJYSIM-MDWZMJQESA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 258.36, ALogP 4.09, HBA 2, HBD 0, PSA 34.14, QED 0.55
Compound (SMILES): CC(=O)O[C@@H]1O[C@@H](C2=CC(=O)OC2O)C[C@@H]2[C@@H]1CC[C@H]1[C@@]2(C)CC[C@H]2C(C)(C)CCC[C@]12C
InChIKey: RVWQZLJUVIFAOY-GQLPRRODSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Apis mellifera
UniProt: P00630
Assay: Inhibition of bee venom secretory PLA2
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 460.61, ALogP 4.74, HBA 6, HBD 1, PSA 82.06, QED 0.6
Compound (SMILES): CC(=O)O[C@H]1O[C@@H](C2=CC(=O)OC2O)C[C@@H]2[C@@H]1CCC1[C@@]3(C)CCCC(C)(C)C3CC[C@]12C
InChIKey: RVWQZLJUVIFAOY-HTAWZIAISA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibition of human synovial secretory PLA2
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 460.61, ALogP 4.74, HBA 6, HBD 1, PSA 82.06, QED 0.6
Compound (SMILES): OC[C@@H](O)CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: CPJPQXHWHOMKBP-HQDWSMQCSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase activity assessed as residual enzyme activity by poly(rA)n.oligo(dT)12-18-directed incorporation of [3H]dTTP into DNA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 416.38, ALogP -6.02, HBA 13, HBD 9, PSA 218.99, QED 0.18
Compound (SMILES): OC[C@@H](O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: NHJUPBDCSOGIKX-NZJLWHDDSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase activity assessed as residual enzyme activity by poly(rA)n.oligo(dT)12-18-directed incorporation of [3H]dTTP into DNA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 254.24, ALogP -3.84, HBA 8, HBD 6, PSA 139.84, QED 0.29
Compound (SMILES): Oc1ccc(-c2oc3cc(O)cc4c3c2-c2cc(O)cc(O)c2[C@H](c2ccc(O)cc2)[C@H]4O)cc1
InChIKey: GCOPXRXOORFRHV-HOFKKMOUSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lens aldose reductase using DL-glyceraldehyde as substrate after 30 mins by fluorescence microplate reader analysis
Measurement: IC50 = 35600 nM (pChEMBL 4.449999809265137)
Descriptors: MW 468.46, ALogP 5.47, HBA 7, HBD 6, PSA 134.52, QED 0.2
Compound (SMILES): Oc1ccc([C@H]2c3c(O)cc(O)c(O)c3-c3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(c34)[C@@H]2O)cc1
InChIKey: OTJUFGKCGUDJEI-LVXARBLLSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lens aldose reductase using DL-glyceraldehyde as substrate after 30 mins by fluorescence microplate reader analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 500.46, ALogP 4.88, HBA 9, HBD 8, PSA 174.98, QED 0.12
Compound (SMILES): Oc1ccc([C@H]2c3c(O)cc(O)cc3[C@@H]3c4c(cc(O)cc4[C@H]2O)O[C@H]3c2ccc(O)cc2)cc1
InChIKey: LHUHHURKGTUZHU-QZQBRAAYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lens aldose reductase using DL-glyceraldehyde as substrate after 30 mins by fluorescence microplate reader analysis
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 470.48, ALogP 4.66, HBA 7, HBD 6, PSA 130.61, QED 0.25
Compound (SMILES): C[C@H]1CC[C@@]23C[C@]2(C)CCC[C@@H]3[C@@]1(C)CCC1=CC[C@H](C2=CC(=O)O[C@H]2O)OC1
InChIKey: FPUWYDSKOKLTDH-FRMRWZTPSA-N
Target: Acidic phospholipase A2 2 (SINGLE PROTEIN), Naja naja
UniProt: P15445
Assay: Inhibition of Naja naja venom group1 sPLA2 at 10 uM by liquid scintillation counting
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 400.56, ALogP 4.92, HBA 4, HBD 1, PSA 55.76, QED 0.54
Compound (SMILES): CC1=CCC[C@@H]2[C@@](C)(CCC3=CC[C@H](C4=CC(=O)O[C@H]4O)OC3)[C@@H](C)CC[C@@]12C
InChIKey: WBDQPITVPUAHAN-DRCQBYJMSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human synovial group2 sPLA2 at 10 uM by liquid scintillation counting
Measurement: IC50 = 96700 nM (pChEMBL 4.010000228881836)
Descriptors: MW 400.56, ALogP 5.08, HBA 4, HBD 1, PSA 55.76, QED 0.53
Compound (SMILES): O=c1ccc2c(ccc3ccoc32)o1
InChIKey: HMUJHZNYHJMOHR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 35700 nM (pChEMBL 4.449999809265137)
Descriptors: MW 186.17, ALogP 2.54, HBA 3, HBD 0, PSA 43.35, QED 0.51
Compound (SMILES): OC[C@H]1N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: CLVUFWXGNIFGNC-OVHBTUCOSA-N
Target: Neutral alpha-glucosidase C (SINGLE PROTEIN), Mus musculus
UniProt: Q8BVW0
Assay: Inhibitory activity against alpha-glucosidase from rat intestinal maltase
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 193.2, ALogP -3.61, HBA 6, HBD 6, PSA 113.18, QED 0.27
Compound (SMILES): C[C@@]12CC[C@@H]3[C@]4(CCC[C@@]3(C)C(=O)OC4)[C@H]1CC[C@]1(C)Oc3ccc(O)cc3C[C@@H]21
InChIKey: HFVKLEZASUROTL-PFCQETGDSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) pre-incubated for 10 mins before addition of p-nitrophenyl phosphate substrate and measured 30 mins post substrate addition
Measurement: IC50 > 24400 nM (pChEMBL 4.61299991607666)
Descriptors: MW 410.55, ALogP 5.26, HBA 4, HBD 1, PSA 55.76, QED 0.59
Compound (SMILES): OCC[C@H]1N[C@@H](CO)[C@H](O)[C@H]1O
InChIKey: AGFACLQFIYFFOI-BWBBJGPYSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q2KIM0
Assay: Inhibition of bovine epididymis alpha-L-fucosidase at 1000 uM
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 177.2, ALogP -2.58, HBA 5, HBD 5, PSA 92.95, QED 0.33
Compound (SMILES): C/C=C(\C)C(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@]2(C(=O)OC)CO[C@H]3[C@@H](O)[C@@](C)([C@]45O[C@@]4(C)[C@H]4C[C@@H]5O[C@@H]5OC=C[C@@]54O)[C@H]4[C@]1(CO[C@]4(O)C(=O)OC)[C@@H]32
InChIKey: FTNJWQUOZFUQQJ-NDAWSKJSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) by Ellman's method
Measurement: EC50 = 29340 nM (pChEMBL 4.53000020980835)
Descriptors: MW 720.72, ALogP -0.2, HBA 16, HBD 3, PSA 215.34, QED 0.14
Compound (SMILES): OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@H]3[C@H](O)[C@@H]4O[C@]4(CO)[C@@H]23)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: LHDWRKICQLTVDL-PZYDOOQISA-N
Target: DNA polymerase I, thermostable (SINGLE PROTEIN), Thermus aquaticus
UniProt: P19821
Assay: Inhibition of Thermus aquaticus-DNA polymerase by PCR analysis
Measurement: IC50 = 47800 nM (pChEMBL 4.320000171661377)
Descriptors: MW 362.33, ALogP -3.59, HBA 10, HBD 6, PSA 161.6, QED 0.28
Compound (SMILES): CNC1=C(Cl)C(=O)c2ccncc2C1=O
InChIKey: YIDGULDOJYFHGX-UHFFFAOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 222.63, ALogP 1.13, HBA 4, HBD 1, PSA 59.06, QED 0.77
Compound (SMILES): O=C1C=C(NCCO)C(=O)c2cnccc21
InChIKey: JPUNXFPVVKDHNP-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 218.21, ALogP -0.07, HBA 5, HBD 2, PSA 79.29, QED 0.74
Compound (SMILES): CNC1=C(Br)C(=O)c2ccncc2C1=O
InChIKey: YZQJGPPACTZUKY-UHFFFAOYSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 267.08, ALogP 1.29, HBA 4, HBD 1, PSA 59.06, QED 0.83
Compound (SMILES): CC(C)CC(=O)O[C@H]1/C=C/C=C/C(=O)O[C@H]2[C@@H](C)C[C@@H]3[C@]2(O)[C@H](O)[C@@]2(CO)O[C@H]2[C@H]2[C@H]4OC5(c6ccccc6)O[C@@H]([C@@H](C)[C@@]23O5)[C@@]4(O)[C@](C)(O)C[C@H]2CC[C@H]1[C@H]2C
InChIKey: ZAVYYYQORHVVFN-BDGVIKSFSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibition of GCGR expressed in HEK293 cells assessed as inhibition of calcium influx after 10 mins by Fluo-4-AM based fluorimetry
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 794.93, ALogP 3.04, HBA 13, HBD 5, PSA 193.97, QED 0.22
Compound (SMILES): CN1C(=O)[C@]2(Cc3cn([C@]45C[C@@]67SS[C@@](CO)(C(=O)N6[C@H]4Nc4ccccc45)N(C)C7=O)c4ccccc34)SS[C@@]1(CO)C(=O)N2C
InChIKey: ZRZWBWPDBOVIGQ-YWZWRZHGSA-N
Target: Histone-lysine N-methyltransferase SUV39H1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43463
Assay: Inhibition of SUV39H1
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 710.89, ALogP 1.87, HBA 12, HBD 3, PSA 138.66, QED 0.33
Compound (SMILES): CS[C@]1(Cc2c[nH]c3ccccc23)NC(=O)[C@](CO)(SC)N(C)C1=O
InChIKey: CCPHAMSKHBDMDS-IRXDYDNUSA-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 379.51, ALogP 1.41, HBA 5, HBD 3, PSA 85.43, QED 0.73
Compound (SMILES): C=C1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)CC[C@H](O)[C@@]4(C)[C@@H]2CC[C@@H]1[C@H]3O
InChIKey: VSDVMWBRICFVRW-BIGDWJEQSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 334.46, ALogP 2.07, HBA 4, HBD 3, PSA 77.76, QED 0.59
Compound (SMILES): Oc1cc(O)cc(Oc2c(O)cc(O)c3c2Oc2c(O)cc(O)cc2O3)c1
InChIKey: PCZZRBGISTUIOA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Measurement of IC50 of Eckol Derivatives Against Acetylcholinesterase and Butyrylcholinesterase: Enzyme activities were determined at room temperature. Ultraviolet absorbance was measured spectrophotometrically by a modification of a previously described method (Ellmans et al., Biochemical Pharmacology, 88-95, 1961). To each cuvette was added DTNB (900 μL of 5.55 mM DTNB in 50-mM potassium phosphate buffer, pH 7.4) followed by the addition of substrate (25 μL of a buffer of substrate of varying concentration). The enzymatic reaction was initiated at 25° C. by the addition of enzyme (75 μL of acetylcholinesterase or butyrylcholinesterase, appropriately diluted in 50 mM, pH 7.4, potassium phosphate buffer to give 0.005 unit), and absorbance change was monitored at 412 nm for 60 s. The slope of the absorbance change is the initial rate of an enzyme reaction. Effect of inhibition for each sample was calculated as inhibition (%)=100 (ST/CT)×100 where CT is the initial rate for a control and ST is the initial rate of a sample.
Measurement: IC50 = 45100 nM (pChEMBL 4.349999904632568)
Descriptors: MW 372.29, ALogP 3.61, HBA 9, HBD 6, PSA 149.07, QED 0.31
Compound (SMILES): Oc1cc(O)cc(Oc2c(O)cc(O)c3c2Oc2c(O)cc(Oc4c(O)cc(Oc5c(O)cc(O)c6c5Oc5c(O)cc(O)cc5O6)cc4O)cc2O3)c1
InChIKey: DRZQFGYIIYNNEC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Measurement of IC50 of Eckol Derivatives Against Acetylcholinesterase and Butyrylcholinesterase: Enzyme activities were determined at room temperature. Ultraviolet absorbance was measured spectrophotometrically by a modification of a previously described method (Ellmans et al., Biochemical Pharmacology, 88-95, 1961). To each cuvette was added DTNB (900 μL of 5.55 mM DTNB in 50-mM potassium phosphate buffer, pH 7.4) followed by the addition of substrate (25 μL of a buffer of substrate of varying concentration). The enzymatic reaction was initiated at 25° C. by the addition of enzyme (75 μL of acetylcholinesterase or butyrylcholinesterase, appropriately diluted in 50 mM, pH 7.4, potassium phosphate buffer to give 0.005 unit), and absorbance change was monitored at 412 nm for 60 s. The slope of the absorbance change is the initial rate of an enzyme reaction. Effect of inhibition for each sample was calculated as inhibition (%)=100 (ST/CT)×100 where CT is the initial rate for a control and ST is the initial rate of a sample.
Measurement: IC50 = 23400 nM (pChEMBL 4.630000114440918)
Descriptors: MW 742.55, ALogP 7.62, HBA 18, HBD 11, PSA 287.14, QED 0.08
Compound (SMILES): COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)C[C@@H](C)[C@@H](C)C2
InChIKey: RTZKSTLPRTWFEV-QWHCGFSZSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 400.47, ALogP 4.49, HBA 6, HBD 0, PSA 55.38, QED 0.75
Compound (SMILES): CC1(C)C=C2[C@H]3CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC1
InChIKey: UMYJVVZWBKIXQQ-QALSDZMNSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Metabolic Measurements: Glucose in tail blood was measured using a glucometer (One-Touch Basic; Lifescan, CA). For glucose tolerance tests (GTTs), mice were fasted for 10 hours and then injected with 20% D-glucose (2 mg/g body weight) and the blood glucose was monitored immediately before and at 15, 30, 60 and 120 mins following the injection. For insulin tolerance tests (ITTs), 4-h fasted animals were given insulin (0.75 mU/g) and blood glucose was measured immediately before and at 30, 60 and 120 minutes postinjection. Serum insulin, cholesterol, triglycerides (Stanbio Labs, TX), BDNF (Abnova), IGF1 and IGFBPs (R&D Systems) were determined by enzyme-linked immunosorbent assay.
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 454.7, ALogP 7.44, HBA 2, HBD 1, PSA 54.37, QED 0.42
Compound (SMILES): CC#CCc1cc2ccccc2c(=O)o1
InChIKey: KUJLPCYCQICVRM-UHFFFAOYSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 198.22, ALogP 2.36, HBA 2, HBD 0, PSA 30.21, QED 0.66
Compound (SMILES): C/C(=C\CC[C@@H](C)[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)C(=O)O
InChIKey: NJZMSAAKSXZIEC-UQOIKQOMSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 500.68, ALogP 4.87, HBA 5, HBD 3, PSA 111.9, QED 0.46
Compound (SMILES): COc1cc(CCCO)cc2cc(-c3ccc4c(c3)OCO4)oc12
InChIKey: VOLZBKQSLGCZGC-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of FAS
Measurement: IC50 = 91070 nM (pChEMBL 4.039999961853027)
Descriptors: MW 326.35, ALogP 3.76, HBA 5, HBD 1, PSA 61.06, QED 0.77
Compound (SMILES): Cc1cc(O)c(C[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)O)c(O)c1
InChIKey: APLGGFLATUGFCO-YUVXSKOASA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of Vanilloid receptor 1
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 346.51, ALogP 4.94, HBA 3, HBD 3, PSA 60.69, QED 0.71
Compound (SMILES): CC(C)=CCOC(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: TTYOHMFLCXENHR-GQCTYLIASA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Inhibition of TTR V30M mutant (unknown origin) expressed in Escherichia coli assessed as inhibition of amyloid fibril formation by fluorescence assay
Measurement: EC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 248.28, ALogP 2.62, HBA 4, HBD 2, PSA 66.76, QED 0.37
Compound (SMILES): COc1cc(-c2cc3c(c(=O)o2)C[C@]2(O)[C@@]4(C)C(=O)[C@H]5O[C@H]5C(C)(C)[C@]4(O)CC[C@@]2(C)O3)cc(OC)c1OC
InChIKey: ZNQDSYLSZDFTOZ-GEGISWJQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 542.58, ALogP 2.66, HBA 10, HBD 2, PSA 137.19, QED 0.55
Compound (SMILES): COc1cc(-c2cc3c(c(=O)o2)C[C@]2(O)[C@@]4(C)C(=O)CCC(C)(C)[C@]4(O)CC[C@@]2(C)O3)cc(OC)c1OC
InChIKey: XXVYSNLGMJWPMS-VJLHXPKFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 528.6, ALogP 3.68, HBA 9, HBD 2, PSA 124.66, QED 0.61
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC=C3[C@]4(C)CC[C@H]5C(C)(C)[C@@H](OC(=O)c6ccc(O)cc6)C[C@@H](O)[C@]5(C)[C@H]4CC[C@@]3(C)[C@@H]2C1
InChIKey: VGODRAUARQJBJM-FCWPOGGHSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 592.82, ALogP 7.77, HBA 5, HBD 3, PSA 104.06, QED 0.24
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC=C3[C@]4(C)CC[C@H]5C(C)(C)[C@@H](OC(=O)c6ccc(O)cc6)[C@H](OC(=O)c6ccc(O)cc6)C[C@]5(C)[C@H]4CC[C@@]3(C)[C@@H]2C1
InChIKey: XPEVLOSUULAUFH-AHHVVZNJSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 712.92, ALogP 9.35, HBA 7, HBD 3, PSA 130.36, QED 0.21
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/Cc1c(O)cc(C)c(C(=O)O)c1O
InChIKey: QPIZDZGIXDKCRC-JTCWOHKRSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of human amyloid beta (1 to 40) aggregation after 24 hrs by ThT fluorescence assay
Measurement: IC50 = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 372.51, ALogP 6.07, HBA 3, HBD 3, PSA 77.76, QED 0.46
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC=C3[C@]4(C)CC[C@H]5C(C)(C)[C@@H](O)C[C@@H](O)[C@]5(C)[C@H]4CC[C@@]3(C)[C@@H]2C1
InChIKey: ODPNDPZKFUBRFF-QATJIBKASA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 472.71, ALogP 6.2, HBA 3, HBD 3, PSA 77.76, QED 0.4
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC=C3[C@]4(C)CC[C@H]5C(C)(C)[C@@H](O)[C@H](O)C[C@]5(C)[C@H]4CC[C@@]3(C)[C@@H]2C1
InChIKey: JMJVYEINATYJHM-KLXPJGLFSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 472.71, ALogP 6.2, HBA 3, HBD 3, PSA 77.76, QED 0.4
Compound (SMILES): CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1CC1=NCCc2cc(OC)c(OC)cc21
InChIKey: FBRKYRSUSJWLHH-HMHJJOSWSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 478.63, ALogP 5.1, HBA 6, HBD 0, PSA 52.52, QED 0.55
Compound (SMILES): C=C[C@@H]1[C@H]2C=C(C)C[C@]1(NC)c1ccc(=O)[nH]c1C2
InChIKey: GSNAOXZKMHHMJN-HWWQOWPSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse skeletal AChE
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 256.35, ALogP 2.11, HBA 2, HBD 2, PSA 44.89, QED 0.8
Compound (SMILES): N=C(N)NCCCCCCCCC(=O)C(N)CCCNC(=N)N
InChIKey: YLKMPCDZOHNNJU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of QNB from muscarinic M1 receptor
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 327.48, ALogP 0.36, HBA 4, HBD 7, PSA 166.89, QED 0.14
Compound (SMILES): CC(=O)NC(CCCNC(=N)N)C(=O)CCCCCCCCNC(=N)N
InChIKey: OFODYLDIASSKRR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of QNB from muscarinic M1 receptor
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 369.51, ALogP 0.54, HBA 4, HBD 7, PSA 169.97, QED 0.13
Compound (SMILES): COc1cc(-c2cc3c(c(=O)o2)C[C@]2(O)[C@@]4(C)C(=O)C=C[C@](C)(CI)[C@]4(O)CC[C@@]2(C)O3)cc(OC)c1OC
InChIKey: SLFQCCLYCMPORB-XYPQWYOHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 652.48, ALogP 3.87, HBA 9, HBD 2, PSA 124.66, QED 0.37
Compound (SMILES): Cn1c2c(Cl)c(Cl)ccc2c2cc[nH]c(=O)c21
InChIKey: JFESWTBLTSUPGK-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant N-terminally 6X-His-tagged SIRT2 after 4 hrs in presence of NAD+ by fluorescent deacetylase assay
Measurement: IC50 = 87200 nM (pChEMBL 4.059999942779541)
Descriptors: MW 267.12, ALogP 3.33, HBA 2, HBD 1, PSA 37.79, QED 0.67
Compound (SMILES): C[C@@]12NC(=O)[C@@H](C[C@@]13c1ccccc1N1C(=O)CN[C@@H]13)n1c2nc2ccccc2c1=O
InChIKey: SIIMITFGYHVBGG-FGSBKAERSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]substance P from NK1 receptor in human astrocytoma cells
Measurement: Ki = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 413.44, ALogP 0.9, HBA 6, HBD 2, PSA 96.33, QED 0.57
Compound (SMILES): COc1cc(-c2cc3c(c(=O)o2)C[C@]2(O)[C@@]4(C)[C@H](O)C=CC(C)(C)[C@]4(O)CC[C@@]2(C)O3)cc(OC)c1OC
InChIKey: WAIJSAHPQFLUGE-PWWSGAPCSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 528.6, ALogP 3.25, HBA 9, HBD 3, PSA 127.82, QED 0.51
Compound (SMILES): O=C1N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@H]12
InChIKey: QZBUWPVZSXDWSB-RYUDHWBXSA-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 244.29, ALogP 0.72, HBA 2, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): COC1=C(Br)C(O)C2(C=C1Br)CC(C(=O)NCCc1c[nH]cn1)=NO2
InChIKey: MDUQIEXQKMPARD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Binding affinity to histamine H3 receptor in guinea pig brain membrane
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 476.12, ALogP 1.49, HBA 6, HBD 3, PSA 108.83, QED 0.6
Compound (SMILES): COc1cc(O)c2c(=O)c3c(O)c(-c4c(O)c([C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(O)c5c(=O)cc(-c6ccc(O)c(O)c6)oc45)cc(O)c3oc2c1
InChIKey: JAANJQNFIJSRTK-KYRPIRIWSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51
Measurement: IC50 = 42900 nM (pChEMBL 4.369999885559082)
Descriptors: MW 720.59, ALogP 1.85, HBA 17, HBD 11, PSA 301.41, QED 0.07
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: NLNQDRBZXLUPQC-DWKDZXJCSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition of PKC gamma
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 560.82, ALogP 8.95, HBA 3, HBD 1, PSA 63.6, QED 0.29
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OS(=O)(=O)[O-])C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.[K+]
InChIKey: FINRUGMROFUVRD-WPWIBRCCSA-M
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition of PKC gamma
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 536.78, ALogP 6.92, HBA 4, HBD 2, PSA 100.9, QED 0.3
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCC(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: IPNHFMOCGOTVDP-PBWYTAEDSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKC delta
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 556.78, ALogP 7.51, HBA 4, HBD 2, PSA 100.9, QED 0.26
Compound (SMILES): CN1CCc2cc3c(c4c2[C@H]1Cc1ccccc1-4)OCO3
InChIKey: JCTYWRARKVGOBK-CQSZACIVSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 279.34, ALogP 3.17, HBA 3, HBD 0, PSA 21.7, QED 0.74
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: OAFXTKGAKYAFSI-YOWOTECTSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of human amyloid beta (1 to 42) aggregation after 24 hrs by thioflavin-T fluorescence assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 678.6, ALogP 2.71, HBA 14, HBD 8, PSA 257.81, QED 0.07
Compound (SMILES): CC1=C(CC/C(C)=C/CC/C(C)=C/CCC2=CC(=O)OC2O)C(C)(C)CCC1
InChIKey: JPWPYTMXSXYUPG-QZPYEDBESA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Apis mellifera
UniProt: B7UUK1
Assay: Inhibition of bee venom PLA2
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 386.58, ALogP 6.55, HBA 3, HBD 1, PSA 46.53, QED 0.36
Compound (SMILES): COc1c(O)cc([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)cc1O
InChIKey: ITDYPNOEEHONAH-UKRRQHHQSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha after 1 hr by ELISA
Measurement: IC50 = 39160 nM (pChEMBL 4.409999847412109)
Descriptors: MW 320.3, ALogP 1.55, HBA 7, HBD 5, PSA 119.61, QED 0.57
Compound (SMILES): O=C(/C=C\c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: DVGGLGXQSFURLP-PYFXTMFGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 594.53, ALogP 1.73, HBA 13, HBD 7, PSA 216.58, QED 0.12
Compound (SMILES): CCC(C)/C=C(C)/C=C/C=C/C=C/C(=O)c1c(O)c(-c2ccc(O)cc2)c[nH]c1=O
InChIKey: WCQOVQCOVLYQSA-PDOAJKQXSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human CB1 receptor expressed in CHOK1 cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 405.49, ALogP 5.3, HBA 4, HBD 3, PSA 90.39, QED 0.32
Compound (SMILES): C=C(COC(=O)c1ccc(O)cc1)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](C[C@@H](O)[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: WDFWQGCNPVLXKK-DJDCUENXSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06766
Assay: Inhibition of lyase activity of rat DNA polymerase beta after 30 mins by deoxyribose phosphate excision assay
Measurement: IC50 = 62800 nM (pChEMBL 4.199999809265137)
Descriptors: MW 576.82, ALogP 7.75, HBA 5, HBD 2, PSA 83.83, QED 0.28
Compound (SMILES): CC(C)=CCc1c(O)c(O)cc2oc3cc(O)cc(O)c3c(=O)c12
InChIKey: XRUKGBABAGTMIR-UHFFFAOYSA-N
Target: Phosphoglycerate mutase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18669
Assay: Inhibition of PGAM1 (unknown origin)
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 328.32, ALogP 3.28, HBA 6, HBD 4, PSA 111.13, QED 0.33
Compound (SMILES): O=c1c2ccc(O)c(O)c2oc2cc(O)cc(O)c12
InChIKey: CCEBJWKUMKKCDF-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of ACE
Measurement: IC50 = 69200 nM (pChEMBL 4.159999847412109)
Descriptors: MW 260.2, ALogP 1.77, HBA 6, HBD 4, PSA 111.13, QED 0.36
Compound (SMILES): C[C@@H]1O[C@@H](Oc2c(-c3cc(O)c(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: DCYOADKBABEMIQ-OWMUPTOHSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 464.38, ALogP 0.19, HBA 12, HBD 8, PSA 210.51, QED 0.24
Compound (SMILES): C[C@H]1CCC/C=C/C(=O)c2c(O)cc(O)cc2CC(=O)O1
InChIKey: AVIRMQMUBGNCKS-RWCYGVJQSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00613
Assay: Induction of HSF-1 (unknown origin) degradation assessed as ATPase activity by colorimetric assay
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 290.31, ALogP 2.49, HBA 5, HBD 2, PSA 83.83, QED 0.72
Compound (SMILES): C=C(C)C1(O)OC(=O)C=C1OC
InChIKey: YCOFRPYSZKIPBQ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 170.16, ALogP 0.34, HBA 4, HBD 1, PSA 55.76, QED 0.48
Compound (SMILES): C=C(C)[C@H]1CC[C@@]2(C)CC[C@]3(C)C[C@H]4[C@@H](C)CC(=O)[C@H]4/C(C=O)=C\C[C@H]3[C@H]12
InChIKey: XAYQASOMEVLRKN-NOJNFTMQSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of human [125I]MIP-1-alpha from human CCR5 overexpressed in CHO cells by SPA
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 368.56, ALogP 5.77, HBA 2, HBD 0, PSA 34.14, QED 0.46
Compound (SMILES): C=C(C)[C@H]1CC[C@@]2(C)CC[C@]3(C)C[C@H]4[C@@H](C)C[C@@]5(O)OC/C(=C/C[C@H]3[C@H]12)[C@@H]45
InChIKey: KKLLBIFNYVWKON-HYWMTKJFSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of human [125I]MIP-1-alpha from human CCR5 overexpressed in CHO cells by SPA
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 370.58, ALogP 5.72, HBA 2, HBD 1, PSA 29.46, QED 0.6
Compound (SMILES): COc1ccc2c3c1O[C@@H]1C[C@@H](O)C=C[C@@]31CCN(C)C2
InChIKey: ASUTZQLVASHGKV-QEORTHHSSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 287.36, ALogP 1.85, HBA 4, HBD 1, PSA 41.93, QED 0.8
Compound (SMILES): O=c1cc(-c2ccc3c(c2)OCO3)oc2ccccc12
InChIKey: XJKWXDPKDNEEKV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human TNKS1 (1030 to 1317) using NAD+ as substrate by fluorescence assay
Measurement: IC50 = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 266.25, ALogP 3.19, HBA 4, HBD 0, PSA 48.67, QED 0.68
Compound (SMILES): COc1cc(-c2cc(=O)c3ccc(O)cc3o2)cc(OC)c1OC
InChIKey: MDEDRFPEUVNRFK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat brain AChE using acetylthiocholine iodide as substrate by spectroscopic method
Measurement: IC50 = 44.2 nM (pChEMBL 7.360000133514404)
Descriptors: MW 328.32, ALogP 3.19, HBA 6, HBD 1, PSA 78.13, QED 0.79
Compound (SMILES): CC(=O)Oc1cc(O)c2c(=O)c(OC(C)=O)c(-c3ccc(OC(C)=O)c(OC(C)=O)c3)oc2c1
InChIKey: RCPLKIFASQXUES-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  14380 nM (pChEMBL 4.8420000076293945)
Descriptors: MW 470.39, ALogP 2.87, HBA 11, HBD 1, PSA 155.64, QED 0.43
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(F)ccc12
InChIKey: ZEYRNYUCQATYPC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in BTI-TN-5B1-4 cells by para-tyramine oxidation assay
Measurement: IC50 = 12940 nM (pChEMBL 4.889999866485596)
Descriptors: MW 240.23, ALogP 3.6, HBA 2, HBD 0, PSA 30.21, QED 0.65
Compound (SMILES): Nc1c(-c2ccccc2)oc2ccccc2c1=O
InChIKey: ZMFXTDDPSAJSFY-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Binding affinity to human acrylodan-labeled N-terminal His-tagged DDR2 (558 to 855 aa) by FLiK assay
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 237.26, ALogP 3.04, HBA 3, HBD 1, PSA 56.23, QED 0.71
Compound (SMILES): CC(=O)Nc1c(-c2ccccc2)oc2ccccc2c1=O
InChIKey: DJNKYHOEYUEGAM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human TNKS1 (1030 to 1317) using NAD+ as substrate by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 279.3, ALogP 3.42, HBA 3, HBD 1, PSA 59.31, QED 0.78
Compound (SMILES): COc1ccc2c(=O)c(C)c(-c3ccccc3)oc2c1CN(C)C
InChIKey: ZXFQRFXLFWWKLX-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 323.39, ALogP 3.84, HBA 4, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): O=C1CC(c2ccc(Cl)cc2)Oc2ccc(Cl)cc21
InChIKey: BRSHNJAWYFBJSD-UHFFFAOYSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of Hepatocyte nuclear factor 4 (HNF4) dimerization. (Class of assay: confirmatory) 
Measurement: IC50  6144 nM (pChEMBL 5.211999893188477)
Descriptors: MW 293.15, ALogP 4.7, HBA 2, HBD 0, PSA 26.3, QED 0.76
Compound (SMILES): Cc1cccc2c1C(=O)[C@@H]1[C@H]3CCCN3CC[C@H]1O2
InChIKey: DXTYYNIKCKARPP-UXIGCNINSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human erythrocyte BuChE using S-butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured every 30 secs for 1 hr by Ellman's method
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 257.33, ALogP 2.42, HBA 3, HBD 0, PSA 29.54, QED 0.71
Compound (SMILES): O=C1c2cc(O)c(O)cc2OC(c2ccc(O)c(O)c2)C1O
InChIKey: JIVANWVLNGMSOX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 12930 nM (pChEMBL 4.889999866485596)
Descriptors: MW 304.25, ALogP 1.19, HBA 7, HBD 5, PSA 127.45, QED 0.5
Compound (SMILES): Cc1c(O)cc2c(c1O)C(=O)CC(c1ccc(O)cc1)O2
InChIKey: SLFZBNOERHGNMI-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 286.28, ALogP 2.82, HBA 5, HBD 3, PSA 86.99, QED 0.75
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(C)cc(O)cc3o2)cc1
InChIKey: MXUWRDXGCPTUKB-UHFFFAOYSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50  66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 282.3, ALogP 3.48, HBA 4, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): COc1cc(C2CC(=O)c3ccccc3O2)ccc1O
InChIKey: CZYGRTLVTPFBHU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AchE in Rattus norvegicus (rat) cortex homogenates by Ellman's method
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 270.28, ALogP 3.11, HBA 4, HBD 1, PSA 55.76, QED 0.91
Compound (SMILES): COC(=O)[C@@]12OC[C@]34[C@H]([C@@H](O)[C@@H]1O)[C@@]1(C)CC(=O)C(O)=C(C)[C@@H]1C[C@H]3OC(=O)[C@H](OC(=O)C=C(C)C)[C@@H]24
InChIKey: ZZZYHIMVKOHVIH-VILODJCFSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Inhibition of NRF2 in human MDA-MB-231 cells harboring ARE-GFP-Luc assessed as reduction in ARE-luciferase activity after 16 hrs by firefly luciferase reporter gene assay
Measurement: IC50 = 29.19 nM (pChEMBL 7.539999961853027)
Descriptors: MW 520.53, ALogP 0.52, HBA 11, HBD 3, PSA 165.89, QED 0.27
Compound (SMILES): COc1ccc2c(c1)C(=O)CC(c1ccccc1)O2
InChIKey: YURQMHCZHLMHIB-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP expressed in MDCK cells using Hoechst 33342 staining
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 254.28, ALogP 3.4, HBA 3, HBD 0, PSA 35.53, QED 0.82
Compound (SMILES): COc1ccc2c(c1)C(=O)CC(c1ccccc1OC)O2
InChIKey: NJGRSFDTFXJJSG-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR in human LNCAP cells assessed as reduction in DHT-induced transcriptional activation after 24 hrs by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 284.31, ALogP 3.41, HBA 4, HBD 0, PSA 44.76, QED 0.87
Compound (SMILES): Cc1ccc2oc(-c3ccccc3)c(O)c(=O)c2c1
InChIKey: KLGALCMPMFKGDQ-UHFFFAOYSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 252.27, ALogP 3.47, HBA 3, HBD 1, PSA 50.44, QED 0.72
Compound (SMILES): COc1cc2oc(-c3ccc(O)c(O)c3)c(OC)c(=O)c2c(O)c1O
InChIKey: WGWGXVOAFMLMJZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lens aldose reductase
Measurement: IC50 = 812.83 nM (pChEMBL 6.090000152587891)
Descriptors: MW 346.29, ALogP 2.3, HBA 8, HBD 4, PSA 129.59, QED 0.53
Compound (SMILES): Cc1oc2cc(O)ccc2c(=O)c1-c1ccccc1
InChIKey: BBCDTCKKROIGAB-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 252.27, ALogP 3.47, HBA 3, HBD 1, PSA 50.44, QED 0.72
Compound (SMILES): O=c1cc(-c2ccccc2F)oc2ccccc12
InChIKey: WGCVYBFPCUCTRY-UHFFFAOYSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 240.23, ALogP 3.6, HBA 2, HBD 0, PSA 30.21, QED 0.65
Compound (SMILES): COc1c(CC=C(C)C)c(O)c(C(CC(C)C)c2c(O)c(CC=C(C)C)c(O)c(C(C)=O)c2O)c(O)c1C(C)=O
InChIKey: KLFWXYAHGSXKAW-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human A549 cell microsomal membrane-derived mPGES-1 assessed as reduction in conversion of PGH2 to PGE2 preincubated for 15 mins followed by PGH2 addition measured after 1 min by RP-HPLC analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 554.68, ALogP 6.82, HBA 8, HBD 5, PSA 144.52, QED 0.15
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CSSC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc3cnc[nH]3)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CSSC[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N2)NC1=O
InChIKey: YVIIHEKJCKCXOB-STYWVVQQSA-N
Target: Small conductance calcium-activated potassium channel protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92952
Assay: Displacement of radiolabeled apamin from calcium-activated SK channel
Measurement: IC50 = 0.014 nM (pChEMBL 10.850000381469727)
Descriptors: MW 2027.38
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@H]2CO[C@@H]1C2
InChIKey: LQANGKSBLPMBTJ-BRSNVKEHSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of [3H]SQ29548 from thromboxane A2 receptor
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 350.5, ALogP 4.34, HBA 3, HBD 2, PSA 66.76, QED 0.41
Compound (SMILES): CN(C)C1=CC(=O)c2cccc(O)c2C1=O
InChIKey: XYTWWJBQCNOFLQ-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of PDI in human platelets assessed as inhibition of E-GSH formation using Di-E-GSSG as substrate measured for 60 mins in presence of DTT by fluorescence based analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 217.22, ALogP 1.22, HBA 4, HBD 1, PSA 57.61, QED 0.77
Compound (SMILES): CC(=O)Oc1ccc(O)cc1C[C@]1(C)[C@@H](C)CC[C@]2(C)C(C)=CCC[C@@H]12
InChIKey: WUPXFGNCTYEWMM-RAKGIWIYSA-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 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 356.51, ALogP 5.66, HBA 3, HBD 1, PSA 46.53, QED 0.43
Compound (SMILES): CC(=O)c1c(C)cc2cccc(O)c2c1O
InChIKey: DMLHPCALHMPJHS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate preincubated for 10 mins before substrate addition measured after 5 mins by EIA
Measurement: IC50 = 27430 nM (pChEMBL 4.559999942779541)
Descriptors: MW 216.24, ALogP 2.76, HBA 3, HBD 2, PSA 57.53, QED 0.72
Compound (SMILES): CC1=C(C/C=C(\C)CCCC(C)CCCC(C)CCCC(C)C)C(=O)c2ccccc2C1=O
InChIKey: MBWXNTAXLNYFJB-LKUDQCMESA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 450.71, ALogP 9.16, HBA 2, HBD 0, PSA 34.14, QED 0.26
Compound (SMILES): COc1cc(O)c2c(c1)COC2=O
InChIKey: DQVAVEZQPWBKEW-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 180.16, ALogP 1.07, HBA 4, HBD 1, PSA 55.76, QED 0.66
Compound (SMILES): COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3c(cc4c(c3Oc3cc5c(cc3OC)CCN(C)[C@@H]5C2)OCO4)CCN1C
InChIKey: YVPXVXANRNDGTA-WDYNHAJCSA-N
Target: Small conductance calcium-activated potassium channel protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2S1
Assay: Displacement of [125I]apamin from human SK2 expressed in HEK293 cells assessed as inhibition constant incubated for 1 hr by liquid scintillation counting analysis
Measurement: Ki = 1318 nM (pChEMBL 5.880000114440918)
Descriptors: MW 606.72, ALogP 6.87, HBA 8, HBD 0, PSA 61.86, QED 0.25
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1N
InChIKey: PKEDBIGNILOTHW-YWEYNIOJSA-N
Target: Casein kinase I isoform alpha/subunit beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48729
Assay: Inhibition of human CK1-alpha/CK2beta
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 245.24, ALogP 0.54, HBA 5, HBD 1, PSA 77.15, QED 0.73