lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Br.COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C)C2
InChIKey: QORVDGQLPPAFRS-XPSHAMGMSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 60 to 300 secs by Ellman's method
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 287.36, ALogP 1.85, HBA 4, HBD 1, PSA 41.93, QED 0.8
Compound (SMILES): CCCCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O
InChIKey: AMKNOBHCKRZHIO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in A23187-stimulated human blood PMNL assessed as reduction in lipoxygenase products formation in presence of arachidonic acid pre-incubated for 15 mins followed by stimulation with A23187 for 10 mins by RP-HPLC based cell based assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 322.45, ALogP 5.09, HBA 4, HBD 2, PSA 74.6, QED 0.39
Compound (SMILES): CCCCCCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O
InChIKey: GXDURRGUXLDZKN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in A23187-stimulated human blood PMNL assessed as reduction in lipoxygenase products formation in presence of arachidonic acid pre-incubated for 15 mins followed by stimulation with A23187 for 10 mins by RP-HPLC based cell based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.5, ALogP 5.87, HBA 4, HBD 2, PSA 74.6, QED 0.3
Compound (SMILES): COc1cc([C@H]2c3c(cc(OC)c(O)c3OC)C[C@@H](CO)[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O
InChIKey: PQQRNPDHSJDAGV-HQSXISOASA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the catalytic domain of the SUMO protease, SENP1 in a FRET assay. (Class of assay: confirmatory) 
Measurement: IC50  14200 nM (pChEMBL 4.8480000495910645)
Descriptors: MW 582.6, ALogP -0.14, HBA 13, HBD 7, PSA 196.99, QED 0.2
Compound (SMILES): CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
InChIKey: NPJICTMALKLTFW-OFUAXYCQSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of 6-His tagged Staphylococcus aureus recombinant sortase delta N24 expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 31720 nM (pChEMBL 4.5)
Descriptors: MW 576.86, ALogP 5.85, HBA 6, HBD 4, PSA 99.38, QED 0.26
Compound (SMILES): O=C1O[C@H]([C@@H](O)CO)C(O)=C1O
InChIKey: CIWBSHSKHKDKBQ-JLAZNSOCSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 176.12, ALogP -1.41, HBA 6, HBD 4, PSA 107.22, QED 0.39
Compound (SMILES): CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@]43[C@@]21C
InChIKey: YJXDGWUNRYLINJ-BHAPSIHVSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 482.57, ALogP 4.56, HBA 7, HBD 0, PSA 95.34, QED 0.45
Compound (SMILES): CC1(C)C(=O)C=C[C@]2(C)[C@H]3CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@]54[C@]3(C)[C@H](O)C[C@@H]12
InChIKey: HCEYJYMNIQHPPK-DXTZDJJUSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 440.54, ALogP 3.99, HBA 6, HBD 1, PSA 89.27, QED 0.52
Compound (SMILES): COc1cc(O)c2c(c1)[C@H]1O[C@@H]1C[C@H](O)[C@H](O)C(=O)/C=C\C[C@H](C)OC2=O
InChIKey: SSNQAUBBJYCSMY-KNTMUCJRSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK-3beta incubated with substrate in presence of ATP measured by serial dilution assay
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 378.38, ALogP 1.03, HBA 8, HBD 3, PSA 125.82, QED 0.49
Compound (SMILES): COc1ccc2c(=O)oc3c(OC)cc(CCN(C)C)c4c(=O)oc1c2c34
InChIKey: MTAWKURMWOXCEO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.37, ALogP 2.61, HBA 7, HBD 0, PSA 82.12, QED 0.39
Compound (SMILES): COc1c(O)cc2c3c1-c1ccccc1C[C@H]3NCC2
InChIKey: NBDNEUOVIJYCGZ-CYBMUJFWSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 267.33, ALogP 2.81, HBA 3, HBD 2, PSA 41.49, QED 0.83
Compound (SMILES): C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)CC4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: DFPMSGMNTNDNHN-ZPHOTFPESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 580.54, ALogP -1.17, HBA 14, HBD 8, PSA 225.06, QED 0.2
Compound (SMILES): COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(O)c1C(=O)O
InChIKey: XOKVHFNTYHPEHN-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 348.31, ALogP 2.69, HBA 7, HBD 3, PSA 122.52, QED 0.7
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3cc(Br)ccc23)NC1=O
InChIKey: HVWYYWIRLPBRTO-JSGCOSHPSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [N-methyl-3H]LSD from human 5HT2A receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 421.3, ALogP 0.72, HBA 3, HBD 6, PSA 135.89, QED 0.23
Compound (SMILES): O=C(O)CC[N+](=O)[O-]
InChIKey: WBLZUCOIBUDNBV-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 119.08, ALogP -0.26, HBA 3, HBD 1, PSA 80.44, QED 0.41
Compound (SMILES): OC[C@H]1N[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: PFYHYHZGDNWFIF-KAZBKCHUSA-N
Target: Alpha-galactosidase (SINGLE PROTEIN), Coffea arabica
UniProt: Q42656
Assay: Inhibition of coffee bean alpha-galactosidase assessed as p-nitrophenol release at pH 6.5 by spectrometric analysis
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 163.17, ALogP -2.97, HBA 5, HBD 5, PSA 92.95, QED 0.3
Compound (SMILES): C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](COC(=O)/C=C/c3ccc(O)c(O)c3)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: FNMHEHXNBNCPCI-QEOJJFGVSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 catalytic domain incubated for 20 mins by fluorimetric assay
Measurement: IC50 = 14280 nM (pChEMBL 4.840000152587891)
Descriptors: MW 624.59, ALogP -1.02, HBA 15, HBD 9, PSA 245.29, QED 0.09
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: PGOYMURMZNDHNS-MYPRUECHSA-N
Target: Solute carrier organic anion transporter family member 1B3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPD5
Assay: Ki values for sodium fluorescein (10 uM) uptake in OATP1B3-transfected CHO cells
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 472.71, ALogP 6.21, HBA 3, HBD 3, PSA 77.76, QED 0.42
Compound (SMILES): CC(=O)Oc1ccc2c(c1)[C@@]1(C)CCC[C@](C)(C(=O)OC(=O)[C@@]3(C)CCC[C@]4(C)c5cc(OC(C)=O)ccc5CC[C@@H]34)[C@@H]1CC2
InChIKey: OUJQRQRBNRGQTC-SPGSYPTKSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Affinity On-target Cellular interaction: (Reporter gene assay (HEK293T cells)) EUB0001167a NR1H2
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 614.78, ALogP 7.33, HBA 7, HBD 0, PSA 95.97, QED 0.2
Compound (SMILES): CCCCCCCCCCCC(OC(=O)C(CCCCN(O)C(C)=O)NC(=O)c1coc(-c2ccccc2O)n1)C(C)C(=O)NC1CCCCN(O)C1=O
InChIKey: QFWVGKDFYOXTQO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity to human muscarinic M1 receptor expressed in insect Sf9 cells
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 757.93, ALogP 5.91, HBA 11, HBD 5, PSA 211.84, QED 0.04
Compound (SMILES): O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12
InChIKey: HKEAFJYKMMKDOR-VPRICQMDSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant carbonic anhydrase 4 preincubated for 15 mins at room temperature/6 hrs at 4 deg C by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 416.38, ALogP 0.39, HBA 9, HBD 6, PSA 160.82, QED 0.35
Compound (SMILES): OC[C@H](Cc1ccc2c(c1)OCO2)[C@H](CO)Cc1ccc2c(c1)OCO2
InChIKey: JKCVMTYNARDGET-HOTGVXAUSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human liver microsome CYP2D6 in assessed as [14C]formaldehyde formation
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 358.39, ALogP 2.15, HBA 6, HBD 2, PSA 77.38, QED 0.79
Compound (SMILES): CN1c2ccccc2C(=O)N2CCc3c([nH]c4ccccc34)[C@@H]21
InChIKey: TXDUTHBFYKGSAH-GOSISDBHSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of Cytochrome P450 1B1 enzyme in bacterial membrane expressing human P450s
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 303.37, ALogP 3.31, HBA 2, HBD 1, PSA 39.34, QED 0.69
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)[C@@H](OC(C)=O)[C@H]12
InChIKey: DCNRYQODUSSOKC-HKHYKUHTSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 304.34, ALogP 1.82, HBA 5, HBD 0, PSA 69.67, QED 0.55
Compound (SMILES): COc1c2ccoc2c(OCC=C(C)C)c2oc(=O)ccc12
InChIKey: BMLZFLQMBMYVHG-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 41500 nM (pChEMBL 4.380000114440918)
Descriptors: MW 300.31, ALogP 3.89, HBA 5, HBD 0, PSA 61.81, QED 0.54
Compound (SMILES): CC(C)=CCOc1c2occc2cc2ccc(=O)oc12
InChIKey: OLOOJGVNMBJLLR-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 270.28, ALogP 3.88, HBA 4, HBD 0, PSA 52.58, QED 0.53
Compound (SMILES): COc1c2c(cc3oc(=O)ccc13)OC(C)(C)C=C2
InChIKey: JSJIIHRNDMLJGK-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 preincubated for 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 6270 nM (pChEMBL 5.199999809265137)
Descriptors: MW 258.27, ALogP 2.99, HBA 4, HBD 0, PSA 48.67, QED 0.74
Compound (SMILES): C/C=C1/CN2CC[C@]34C(=C(C(=O)OC)[C@H]1C[C@H]23)Nc1ccccc14
InChIKey: AGZMFTKKLPHOMT-DUJTVWLASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human mu opioid receptor expressed in CHO-K1 cells by radioligand binding assay
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 322.41, ALogP 2.83, HBA 4, HBD 1, PSA 41.57, QED 0.64
Compound (SMILES): COC1=CC(=O)C=C(OC)C1=O
InChIKey: OLBNOBQOQZRLMP-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 168.15, ALogP 0.2, HBA 4, HBD 0, PSA 52.6, QED 0.55
Compound (SMILES): COc1cc2cc(Oc3ccc4ccc(=O)oc4c3)c(=O)oc2cc1O
InChIKey: JRHMMVBOTXEHGJ-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 352.3, ALogP 3.41, HBA 7, HBD 1, PSA 99.11, QED 0.56
Compound (SMILES): COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc(OC)c1O
InChIKey: HRGUSFBJBOKSML-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ATF2 as substrate after 1 hr by Lanthascreen TR-FRET assay
Measurement: IC50 = 17680 nM (pChEMBL 4.75)
Descriptors: MW 330.29, ALogP 2.59, HBA 7, HBD 3, PSA 109.36, QED 0.68
Compound (SMILES): C[C@]12C(=O)C=CCC1=CC[C@@H]1[C@@H]2CC[C@]2(O)C(=O)O[C@@]3(C)[C@H]4C[C@]5(C)[C@@H](CO[C@@]16O[C@@]32[C@H]5C6=O)C(=O)O4
InChIKey: HVTFEHJSUSPQBK-DNJDGUCCSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08151
Assay: Inhibition of Gli1-mediated transcription expressed in human PANC1 cells
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 510.54, ALogP 1.56, HBA 9, HBD 1, PSA 125.43, QED 0.38
Compound (SMILES): C[N+](C)(C)CCc1ccc(O)cc1.[I-]
InChIKey: KSKJBRYLJGRXCN-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 180.27, ALogP 1.64, HBA 1, HBD 1, PSA 20.23, QED 0.7
Compound (SMILES): Cl.NCCc1ccc(O)c(O)c1
InChIKey: CTENFNNZBMHDDG-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 153.18, ALogP 0.6, HBA 3, HBD 3, PSA 66.48, QED 0.54
Compound (SMILES): Cl.NCCc1cc(O)c(O)cc1O
InChIKey: QLMRJHFAGVFUAC-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 169.18, ALogP 0.3, HBA 4, HBD 4, PSA 86.71, QED 0.38
Compound (SMILES): CN1CCc2cc3c(cc2C(=O)Cc2ccc4c(c2C1)OCO4)OCO3
InChIKey: GPTFURBXHJWNHR-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 353.37, ALogP 2.56, HBA 6, HBD 0, PSA 57.23, QED 0.73
Compound (SMILES): C=C(C)c1cc2cc(C(C)=O)c(O)cc2o1
InChIKey: OPUFDNZTKHPZHM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 216.24, ALogP 3.37, HBA 3, HBD 1, PSA 50.44, QED 0.78
Compound (SMILES): CC(=O)c1cc2c(cc1O)OC(C)(C)C=C2
InChIKey: SVUVYHFYZBCYRF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 218.25, ALogP 2.78, HBA 3, HBD 1, PSA 46.53, QED 0.74
Compound (SMILES): COc1ccc2c(c1O)C(=O)c1ccccc1C2=O
InChIKey: BYQWRZGQEZAOPQ-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 254.24, ALogP 2.18, HBA 4, HBD 1, PSA 63.6, QED 0.72
Compound (SMILES): COc1c2ccoc2c(OC[C@@H](O)C(C)(C)O)c2oc(=O)ccc12
InChIKey: PKRPFNXROFUNDE-LLVKDONJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 assessed as dissociation constant of enzyme-inhibitor complex using Rh-EVNLDAEFK as substrate by Dixon and Cornish-Bowden plots analysis
Measurement: Ki = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 334.32, ALogP 2.06, HBA 7, HBD 2, PSA 102.27, QED 0.69
Compound (SMILES): CC[C@]12CCCN3CC[C@]4(C(=C(C(=O)OC)C1)Nc1ccccc14)[C@@H]32.Cl
InChIKey: BFVXDLZRORZNHX-OCIDDWSYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of radioligand from 5HT3 receptor by liquid scintillation spectrometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.45, ALogP 3.45, HBA 4, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): CC[C@]12CCCN3CC[C@@]4([C@H]5CCCC[C@H]5N[C@H]4[C@@H](C(=O)[O-])C1)[C@@H]32.[Na+]
InChIKey: IAORVHGBICJISE-STYPWORHSA-M
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of radioligand from 5HT3 receptor by liquid scintillation spectrometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 332.49, ALogP 2.87, HBA 3, HBD 2, PSA 52.57, QED 0.82
Compound (SMILES): CC1(C(=O)O)NCCc2cc(O)c(O)cc21
InChIKey: XHGLVMDBZZZXDP-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 223.23, ALogP 0.54, HBA 4, HBD 4, PSA 89.79, QED 0.52
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC.Cl
InChIKey: WFXFYZULCQKPIP-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 383.41, ALogP 1.78, HBA 8, HBD 1, PSA 106.95, QED 0.73
Compound (SMILES): CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: JFSHUTJDVKUMTJ-QHPUVITPSA-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 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 426.73, ALogP 8.17, HBA 1, HBD 1, PSA 20.23, QED 0.39
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)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: FSLPMRQHCOLESF-SFMCKYFRSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human GST-tagged PTP1B catalytic domain expressed in Escherichia coli BL21 using para-nitrophenyl phosphate as substrate
Measurement: IC50 = 19260 nM (pChEMBL 4.710000038146973)
Descriptors: MW 426.73, ALogP 8.02, HBA 1, HBD 1, PSA 20.23, QED 0.39
Compound (SMILES): C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
InChIKey: VNONINPVFQTJOC-ZGXDEBHDSA-N
Target: Solute carrier organic anion transporter family member 1B3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPD5
Assay: Cellular uptake in HEK293 cells expressing OATP1B3 (unknown origin) assessed as inhibition of (-)-epigallocatechin gallate-mediated drug transport
Measurement: Ki = 8290 nM (pChEMBL 5.079999923706055)
Descriptors: MW 869.06, ALogP 1.24, HBA 16, HBD 8, PSA 235.68, QED 0.17
Compound (SMILES): COc1c(C(=O)/C=C(\O)c2ccccc2)ccc2occc12
InChIKey: IHWPQGIYXJKCOV-PTNGSMBKSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human CYP1B1 expressed in human HEK293 cells using 7-ethoxyresorufin as substrate preincubated for 30 mins followed by substrate additon and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 294.31, ALogP 4.22, HBA 4, HBD 1, PSA 59.67, QED 0.44
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](O[C@@H]2C[C@H]3C(C)(C)[C@H](OC(C)=O)CC[C@]3(C)[C@H]3CC[C@]45C[C@]4(CC[C@H]5[C@@H](C)C[C@@H](O)[C@H](O)C(C)(C)O)[C@@]32C)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: LWBFDADHSVYUPS-VAEWVCEVSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 738.96, ALogP 3.24, HBA 12, HBD 6, PSA 192.44, QED 0.14
Compound (SMILES): COC(=O)/C(=C1/OC(=O)C(c2ccccc2)=C1O)c1ccccc1
InChIKey: OMZRMXULWNMRAE-BMRADRMJSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Escherichia coli FabI using 2-dodecenoyl-CoA as substrate at pH 8
Measurement: IC50 = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 322.32, ALogP 3.1, HBA 5, HBD 1, PSA 72.83, QED 0.69
Compound (SMILES): CC(C)=CC[C@H]1C[C@@]23C[C@@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C(=O)C(C(=O)c4ccc(O)c(O)c4)=C2OC1(C)C)C3=O
InChIKey: KXTNVBQRLRYVCO-LPSZMIQCSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of HAT p300 catalytic domain by equilibrium dialysis
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 602.81, ALogP 8.59, HBA 6, HBD 2, PSA 100.9, QED 0.1
Compound (SMILES): C=C(C)[C@@H](CC=C(C)C)C[C@@]12C[C@@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C(=O)C(C(=O)c3ccc(O)c(O)c3)=C1O)C2=O
InChIKey: QDKLRKZQSOQWJQ-SMDXAGPFSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of FLAG epitope-tagged recombinant human PCAF expressed in baculovirus infected insect Sf21 cells using [3H]acetyl-CoA as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 602.81, ALogP 8.91, HBA 6, HBD 3, PSA 111.9, QED 0.08
Compound (SMILES): Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1.O=[N+]([O-])O
InChIKey: MCCACAIVAXEFAL-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 416.13, ALogP 6.45, HBA 3, HBD 0, PSA 27.05, QED 0.46
Compound (SMILES): CC(C)=CCc1c(-c2ccc(O)cc2O)oc2c3c(cc(O)c2c1=O)OC(C)(C)C=C3
InChIKey: XFFOMNJIDRDDLQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05209
Assay: Inhibition of PTP-PEST (unknown origin) using p-nitrophenyl phosphate as substrate preincubated for 10 mins followed by substrate addition measured every minute for 10 mins by UV-VIS spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 420.46, ALogP 5.27, HBA 6, HBD 3, PSA 100.13, QED 0.5
Compound (SMILES): CC(C)=CCc1c(-c2ccc(O)cc2O)oc2c(CC=C(C)C)c(O)cc(O)c2c1=O
InChIKey: UWQYBLOHTQWSQD-UHFFFAOYSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Sus scrofa
UniProt: P00591
Assay: Inhibition of porcine pancreatic lipase using p-nitrophenylbutyrate as substrate assessed as formation of p-nitrophenol preincubated for 15 mins followed by substrate addition measured after 15 mins
Measurement: IC50 = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 422.48, ALogP 5.3, HBA 6, HBD 4, PSA 111.13, QED 0.42
Compound (SMILES): OCC(O)[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: ZJRUOSSQTZGFJV-UHEPRFFZSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Inhibition of bovine liver beta-galactosidase by spectrophotometry
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 193.2, ALogP -3.61, HBA 6, HBD 6, PSA 113.18, QED 0.28
Compound (SMILES): CC(C)[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N1C
InChIKey: MIZMDSVSLSIMSC-VYLWARHZSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 639.83, ALogP 3.15, HBA 9, HBD 0, PSA 139.83, QED 0.32
Compound (SMILES): CCCCCCCCCCCC1=C(O)C(=O)C=C(OC)C1=O
InChIKey: KHBJLRRAMCJZLZ-UHFFFAOYSA-N
Target: Macrophage-expressed gene 1 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M385
Assay: Inhibition of mPGES1 in IL-1beta stimulated human A549 cell microsomal membranes assessed as reduction in PGE2 synthase activity after 15 mins using PGH2 substrate by RP-HPLC method
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 308.42, ALogP 4.4, HBA 4, HBD 1, PSA 63.6, QED 0.45
Compound (SMILES): CCCCCCCCCCCC1=CC(=O)C=C(OC)C1=O
InChIKey: LRYVDYNQYBMNJP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX assessed as reduction in LTB4 level using 800 uM arachidonic acid as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 10 mins by ELISA
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 292.42, ALogP 4.52, HBA 3, HBD 0, PSA 43.37, QED 0.42
Compound (SMILES): C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: FAKRSMQSSFJEIM-RQJHMYQMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 217.29, ALogP 0.63, HBA 3, HBD 2, PSA 57.61, QED 0.68
Compound (SMILES): COc1cc2c(cc1O)[C@@H]1Cc3ccc(O)c(OC)c3CN1CC2
InChIKey: JKPISQIIWUONPB-HNNXBMFYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor (unknown origin) expressed in human HEK293 cells by liquid scintillation counter
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 327.38, ALogP 2.77, HBA 5, HBD 2, PSA 62.16, QED 0.89
Compound (SMILES): CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1cncn1
InChIKey: WURBVZBTWMNKQT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 293.75, ALogP 3.12, HBA 5, HBD 0, PSA 57.01, QED 0.87
Compound (SMILES): CC(C)=CCc1c(O)c(CC=C(C)C)c2oc3c(O)ccc(O)c3c(=O)c2c1O
InChIKey: OJXQLGQIDIPMTE-UHFFFAOYSA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Inhibition of Clostridium perfringens neuraminidase by fluorimetry
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 396.44, ALogP 4.79, HBA 6, HBD 4, PSA 111.13, QED 0.29
Compound (SMILES): CC(C)=CCc1c(O)c(CC=C(C)C)c2oc3c(O)cccc3c(=O)c2c1O
InChIKey: GVQOVMKBYJKZSY-UHFFFAOYSA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Competitive inhibition of Clostridium perfringens neuraminidase by fluorimetry
Measurement: Ki = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 380.44, ALogP 5.08, HBA 5, HBD 3, PSA 90.9, QED 0.43
Compound (SMILES): CCCC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1OC(=O)CCC
InChIKey: CJGYSWNGNKCJSB-YVLZZHOMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 469.39, ALogP 1.69, HBA 11, HBD 2, PSA 163.99, QED 0.45
Compound (SMILES): C/C(=C\CC[C@H](C)[C@]1(C)CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C)C(=O)O
InChIKey: PSSOTMPEBLYOAS-MGULVPRESA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06766
Assay: Inhibition of rat recombinant DNA polymerase beta after 20 mins by uncompetitive inhibition assay in presence of activated calf thymus DNA and 0.1 mg/mL BSA
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 470.74, ALogP 7.79, HBA 2, HBD 2, PSA 57.53, QED 0.32
Compound (SMILES): CC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn1cncn1
InChIKey: PXMNMQRDXWABCY-UHFFFAOYSA-N
Target: Cytochrome P450 14alpha-demethylase (SINGLE PROTEIN), Penicillium digitatum
UniProt: A1XG20
Assay: Binding affinity to Penicillium digitatum CYP51 expressed in Escherichia coli BL21 (DE3) cells by binding spectrum method
Measurement: Kd = 320 nM (pChEMBL 6.5)
Descriptors: MW 307.82, ALogP 3.34, HBA 4, HBD 1, PSA 50.94, QED 0.92
Compound (SMILES): COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC
InChIKey: QGHREAKMXXNCOA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 342.4, ALogP 1.79, HBA 6, HBD 4, PSA 100.72, QED 0.6
Compound (SMILES): COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O
InChIKey: QUQPHWDTPGMPEX-QJBIFVCTSA-N
Target: Calmodulin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DP23
Assay: Inhibition of calmodulin assessed as inhibition of calmodulin-calcium-PDE1 complex formation
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 610.57, ALogP -1.16, HBA 15, HBD 8, PSA 234.29, QED 0.18
Compound (SMILES): CC1(C)C=Cc2c(cc(O)c3c(=O)c4cccc(O)c4[nH]c23)O1
InChIKey: QMIBOFBCPAGGAC-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) assessed as inhibition of phosphate incorporation into substrate in presence of radiolabeled ATP
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 309.32, ALogP 3.28, HBA 4, HBD 3, PSA 82.55, QED 0.56
Compound (SMILES): Oc1ccc(C2CCc3ccc(O)cc3O2)cc1
InChIKey: YXMLGIGHGPSEKA-UHFFFAOYSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Sus scrofa
UniProt: P00591
Assay: Inhibition of porcine pancreatic lipase using p-nitrophenylbutyrate as substrate preincubated for 15 mins prior substrate addition measured after 15 mins by spectrophotometry
Measurement: IC50 = 85100 nM (pChEMBL 4.070000171661377)
Descriptors: MW 242.27, ALogP 3.16, HBA 3, HBD 2, PSA 49.69, QED 0.81
Compound (SMILES): Cc1c2oc3c(C)ccc(C(=O)N[C@@H]4C(=O)N[C@H](C(C)C)C(=O)N5CCC[C@H]5C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]4C)c3nc-2c(C(=O)N[C@@H]2C(=O)N[C@H](C(C)C)C(=O)N3CCC[C@H]3C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]2C)c(N)c1=O
InChIKey: RJURFGZVJUQBHK-IIXSONLDSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 1255.44
Compound (SMILES): COc1cc2c3cc1Oc1c(O)c(OC)cc4c1[C@H](Cc1ccc(cc1)Oc1cc(ccc1O)C[C@H]3N(C)CC2)N(C)CC4
InChIKey: LFFQVHXIFJLJSP-IZLXSDGUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate measured for 1 min by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 594.71, ALogP 6.56, HBA 8, HBD 2, PSA 83.86, QED 0.27
Compound (SMILES): COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1[C@@H](C2)N(C)CC3
InChIKey: WVTKBKWTSCPRNU-XZWHSSHBSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 622.76, ALogP 7.16, HBA 8, HBD 0, PSA 61.86, QED 0.24
Compound (SMILES): COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1[C@@H](Cc1ccc(O)c(c1)Oc1ccc(cc1)C[C@@H]3N(C)CC2)N(C)CC4
InChIKey: DFOCUWZXJBAUSQ-URLMMPGGSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate measured for 1 min by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 608.74, ALogP 6.86, HBA 8, HBD 1, PSA 72.86, QED 0.27
Compound (SMILES): CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl
InChIKey: SBPBAQFWLVIOKP-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 350.59, ALogP 4.72, HBA 5, HBD 0, PSA 40.58, QED 0.55
Compound (SMILES): CNC(=O)Oc1ccccc1OC(C)C
InChIKey: ISRUGXGCCGIOQO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE after 60 mins by Ellman assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 209.25, ALogP 2.19, HBA 3, HBD 1, PSA 47.56, QED 0.83
Compound (SMILES): Cn1cc(C[C@H](N)C(=O)O)c2ccccc21
InChIKey: ZADWXFSZEAPBJS-JTQLQIEISA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Competitive inhibition of histidine-tagged human recombinant IDO expressed in bacterial strain BL21 AI using L-Trptophan as substrate measured at 490 nm wavelength after 6 min by colorimetric assay
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 218.26, ALogP 1.13, HBA 3, HBD 2, PSA 68.25, QED 0.81
Compound (SMILES): Br.COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C)C2
InChIKey: QORVDGQLPPAFRS-XPSHAMGMSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using S-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 60 to 300 secs by Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 287.36, ALogP 1.85, HBA 4, HBD 1, PSA 41.93, QED 0.8
Compound (SMILES): CCCCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O
InChIKey: AMKNOBHCKRZHIO-UHFFFAOYSA-N
Target: Macrophage-expressed gene 1 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M385
Assay: Inhibition of mPGES1 in IL-1beta stimulated human A549 cell microsomal membranes assessed as reduction in PGE2 synthase activity after 15 mins using PGH2 substrate by RP-HPLC method
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 322.45, ALogP 5.09, HBA 4, HBD 2, PSA 74.6, QED 0.39
Compound (SMILES): CCCCCCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O
InChIKey: GXDURRGUXLDZKN-UHFFFAOYSA-N
Target: Macrophage-expressed gene 1 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M385
Assay: Inhibition of mPGES1 in IL-1beta stimulated human A549 cell microsomal membranes assessed as reduction in PGE2 synthase activity after 15 mins using PGH2 substrate by RP-HPLC method
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 350.5, ALogP 5.87, HBA 4, HBD 2, PSA 74.6, QED 0.3
Compound (SMILES): CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
InChIKey: NPJICTMALKLTFW-OFUAXYCQSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of DNA polymerase beta lyase activity
Measurement: IC50 = 26500 nM (pChEMBL 4.579999923706055)
Descriptors: MW 576.86, ALogP 5.85, HBA 6, HBD 4, PSA 99.38, QED 0.26
Compound (SMILES): O=C1O[C@H]([C@@H](O)CO)C(O)=C1O
InChIKey: CIWBSHSKHKDKBQ-JLAZNSOCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 176.12, ALogP -1.41, HBA 6, HBD 4, PSA 107.22, QED 0.39
Compound (SMILES): CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@]43[C@@]21C
InChIKey: YJXDGWUNRYLINJ-BHAPSIHVSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 482.57, ALogP 4.56, HBA 7, HBD 0, PSA 95.34, QED 0.45
Compound (SMILES): CC1(C)C(=O)C=C[C@]2(C)[C@H]3CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@]54[C@]3(C)[C@H](O)C[C@@H]12
InChIKey: HCEYJYMNIQHPPK-DXTZDJJUSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 440.54, ALogP 3.99, HBA 6, HBD 1, PSA 89.27, QED 0.52
Compound (SMILES): COc1cc(O)c2c(c1)[C@H]1O[C@@H]1C[C@H](O)[C@H](O)C(=O)/C=C\C[C@H](C)OC2=O
InChIKey: SSNQAUBBJYCSMY-KNTMUCJRSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK-3beta preincubated for 3 hrs followed by ATP and substrate addition measured by serial dilution assay
Measurement: IC50 = 663 nM (pChEMBL 6.179999828338623)
Descriptors: MW 378.38, ALogP 1.03, HBA 8, HBD 3, PSA 125.82, QED 0.49
Compound (SMILES): COc1c(O)cc2c3c1-c1ccccc1C[C@H]3NCC2
InChIKey: NBDNEUOVIJYCGZ-CYBMUJFWSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Partial agonist activity at 5-HT2CR (unknown origin) expressed in HEK293T cells assessed as increase in calcium flux measured for 3 mins by FLIPR assay
Measurement: EC50 = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 267.33, ALogP 2.81, HBA 3, HBD 2, PSA 41.49, QED 0.83
Compound (SMILES): C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)CC4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: DFPMSGMNTNDNHN-ZPHOTFPESA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 = 12181 nM (pChEMBL 4.909999847412109)
Descriptors: MW 580.54, ALogP -1.17, HBA 14, HBD 8, PSA 225.06, QED 0.2
Compound (SMILES): COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(O)c1C(=O)O
InChIKey: XOKVHFNTYHPEHN-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 348.31, ALogP 2.69, HBA 7, HBD 3, PSA 122.52, QED 0.7
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3cc(Br)ccc23)NC1=O
InChIKey: HVWYYWIRLPBRTO-JSGCOSHPSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [N-methyl-3H]LSD from human 5HT2C receptor expressed in HEK293 cells
Measurement: Ki = 4630 nM (pChEMBL 5.329999923706055)
Descriptors: MW 421.3, ALogP 0.72, HBA 3, HBD 6, PSA 135.89, QED 0.23
Compound (SMILES): O=C(O)CC[N+](=O)[O-]
InChIKey: WBLZUCOIBUDNBV-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 119.08, ALogP -0.26, HBA 3, HBD 1, PSA 80.44, QED 0.41
Compound (SMILES): OC[C@H]1N[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: PFYHYHZGDNWFIF-KAZBKCHUSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: Inhibition of human lysosome alpha-galactosidase assessed as p-nitrophenol release by spectrometric analysis
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 163.17, ALogP -2.97, HBA 5, HBD 5, PSA 92.95, QED 0.3
Compound (SMILES): C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](COC(=O)/C=C/c3ccc(O)c(O)c3)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: FNMHEHXNBNCPCI-QEOJJFGVSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12 catalytic domain incubated for 20 mins by fluorimetric assay
Measurement: IC50 = 8220 nM (pChEMBL 5.079999923706055)
Descriptors: MW 624.59, ALogP -1.02, HBA 15, HBD 9, PSA 245.29, QED 0.09
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: PGOYMURMZNDHNS-MYPRUECHSA-N
Target: Solute carrier organic anion transporter family member 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L6
Assay: pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B1-transfected CHO cells
Measurement: IC50 = 3801.89 nM (pChEMBL 5.420000076293945)
Descriptors: MW 472.71, ALogP 6.21, HBA 3, HBD 3, PSA 77.76, QED 0.42
Compound (SMILES): CC(=O)Oc1ccc2c(c1)[C@@]1(C)CCC[C@](C)(C(=O)OC(=O)[C@@]3(C)CCC[C@]4(C)c5cc(OC(C)=O)ccc5CC[C@@H]34)[C@@H]1CC2
InChIKey: OUJQRQRBNRGQTC-SPGSYPTKSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Affinity On-target Cellular interaction: (Reporter gene assay (HEK293T cells)) EUB0001167a NR1H3
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 614.78, ALogP 7.33, HBA 7, HBD 0, PSA 95.97, QED 0.2
Compound (SMILES): CCCCCCCCCCCC(OC(=O)C(CCCCN(O)C(C)=O)NC(=O)c1coc(-c2ccccc2O)n1)C(C)C(=O)NC1CCCCN(O)C1=O
InChIKey: QFWVGKDFYOXTQO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity to human muscarinic M1 receptor expressed in insect Sf9 cells
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 757.93, ALogP 5.91, HBA 11, HBD 5, PSA 211.84, QED 0.04
Compound (SMILES): O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12
InChIKey: HKEAFJYKMMKDOR-VPRICQMDSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant carbonic anhydrase 7 preincubated for 15 mins at room temperature/6 hrs at 4 deg C by stopped-flow CO2 hydration assay
Measurement: Ki = 452.6 nM (pChEMBL 6.340000152587891)
Descriptors: MW 416.38, ALogP 0.39, HBA 9, HBD 6, PSA 160.82, QED 0.35
Compound (SMILES): CN1c2ccccc2C(=O)N2CCc3c([nH]c4ccccc34)[C@@H]21
InChIKey: TXDUTHBFYKGSAH-GOSISDBHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor by vacuum filtration
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 303.37, ALogP 3.31, HBA 2, HBD 1, PSA 39.34, QED 0.69
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)[C@@H](OC(C)=O)[C@H]12
InChIKey: DCNRYQODUSSOKC-HKHYKUHTSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 304.34, ALogP 1.82, HBA 5, HBD 0, PSA 69.67, QED 0.55
Compound (SMILES): COc1c2ccoc2c(OCC=C(C)C)c2oc(=O)ccc12
InChIKey: BMLZFLQMBMYVHG-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 300.31, ALogP 3.89, HBA 5, HBD 0, PSA 61.81, QED 0.54