lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)CC[N+](=O)[O-]
InChIKey: WBLZUCOIBUDNBV-UHFFFAOYSA-N
Target: Isocitrate lyase (SINGLE PROTEIN), Candida albicans
UniProt: Q9P8Q7
Assay: Inhibition of Candida albicans isocitrate lyase
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
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: Competitive inhibition of human lysosome alpha-galactosidase by Lineweaver-Burke plot analysis
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 163.17, ALogP -2.97, HBA 5, HBD 5, PSA 92.95, QED 0.3
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: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Inhibition of LPS-induced tissue factor procoagulant activity in human THP1 cells preincubated for 1 hr followed by LPS addition measured after 5 hrs using factor 10a chromogenic substrate in presence of prothrombin complex
Measurement: IC50 = 0.221 nM (pChEMBL 9.65999984741211)
Descriptors: MW 472.71, ALogP 6.21, HBA 3, HBD 3, PSA 77.76, QED 0.42
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 M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity to human muscarinic M2 receptor expressed in insect Sf9 cells
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 757.93, ALogP 5.91, HBA 11, HBD 5, PSA 211.84, QED 0.04
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: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule antagonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays: 2569, 2521 ]
Measurement: IC50 = 21974 nM (pChEMBL 4.659999847412109)
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: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human LS180 cells after 90 mins by rhodamine123 cell exclusion method
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
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: 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 = 5011.9 nM (pChEMBL 5.300000190734863)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-DPDPE from human delta opioid receptor expressed in CHO-K1 cells by radioligand binding assay
Measurement: Ki = 23200 nM (pChEMBL 4.630000114440918)
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: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
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: 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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 352.3, ALogP 3.41, HBA 7, HBD 1, PSA 99.11, QED 0.56
Compound (SMILES): Cl.NCCc1ccc(O)c(O)c1
InChIKey: CTENFNNZBMHDDG-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 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: 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 = 7079.5 nM (pChEMBL 5.150000095367432)
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: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 353.37, ALogP 2.56, HBA 6, HBD 0, PSA 57.23, QED 0.73
Compound (SMILES): CC(=O)c1cc2c(cc1O)OC(C)(C)C=C2
InChIKey: SVUVYHFYZBCYRF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 218.25, ALogP 2.78, HBA 3, HBD 1, PSA 46.53, QED 0.74
Compound (SMILES): CC1(C(=O)O)NCCc2cc(O)c(O)cc21
InChIKey: XHGLVMDBZZZXDP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
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: 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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 383.41, ALogP 1.78, HBA 8, HBD 1, PSA 106.95, QED 0.73
Compound (SMILES): COc1c(C(=O)/C=C(\O)c2ccccc2)ccc2occc12
InChIKey: IHWPQGIYXJKCOV-PTNGSMBKSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human CYP1A1 expressed in sacchrosomes using 7-ethoxyresorufin as substrate by fluorescence based assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
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: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 738.96, ALogP 3.24, HBA 12, HBD 6, PSA 192.44, QED 0.14
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 p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant histone acetyltransferase p300 (unknown origin) using dH3-H4 tetramer and [3H]-acetyl-CoA assessed as acetate incorporation after 30 mins by liquid scintillation counting
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
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: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
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: Low molecular weight protein-tyrosine phosphatase A (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIA1
Assay: Inhibition of Mycobacterium tuberculosis PtpA 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 = 4650 nM (pChEMBL 5.329999923706055)
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: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 422.48, ALogP 5.3, HBA 6, HBD 4, PSA 111.13, QED 0.42
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: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 639.83, ALogP 3.15, HBA 9, HBD 0, PSA 139.83, QED 0.32
Compound (SMILES): CCCCCCCCCCCC1=CC(=O)C=C(OC)C1=O
InChIKey: LRYVDYNQYBMNJP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Competitive inhibition of ovine COX-1 assessed as reduction in PGE2 level using 1250 nM arachidonic acid as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 20 mins by ELISA
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
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: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]Spiperone from D3 receptor (unknown origin) transfected in HEK293T cells after 50 mins by liquid scintillation counting analysis
Measurement: Ki = 90.02 nM (pChEMBL 7.050000190734863)
Descriptors: MW 327.38, ALogP 2.77, HBA 5, HBD 2, PSA 62.16, QED 0.89
Compound (SMILES): CC(C)=CCc1c(O)c(CC=C(C)C)c2oc3c(O)ccc(O)c3c(=O)c2c1O
InChIKey: OJXQLGQIDIPMTE-UHFFFAOYSA-N
Target: NEDD8-conjugating enzyme Ubc12 (SINGLE PROTEIN), Homo sapiens
UniProt: P61081
Assay: Inhibition of Ubc12 (unknown origin)-neddylation incubated for 30 mins in presence of ATP by Western blot analysis
Measurement: IC50 = 10330 nM (pChEMBL 4.989999771118164)
Descriptors: MW 396.44, ALogP 4.79, HBA 6, HBD 4, PSA 111.13, QED 0.29
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: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.39, ALogP 1.69, HBA 11, HBD 2, PSA 163.99, QED 0.45
Compound (SMILES): COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC
InChIKey: QGHREAKMXXNCOA-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
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: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 20733 nM (pChEMBL 4.679999828338623)
Descriptors: MW 610.57, ALogP -1.16, HBA 15, HBD 8, PSA 234.29, QED 0.18
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: 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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 1255.44
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: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P54750
Assay: Inhibition of calmodulin-dependent phosphodiesterase
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
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: Acetylcholinesterase (SINGLE PROTEIN), Drosophila melanogaster
UniProt: P07140
Assay: Inhibition of acetylcholinesterase in Drosophila melanogaster brain by Ellman's method
Measurement: IC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 350.59, ALogP 4.72, HBA 5, HBD 0, PSA 40.58, QED 0.55
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 human recombinant IDO1 using L-tryptophan as substrate
Measurement: Ki = 42300 nM (pChEMBL 4.369999885559082)
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), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE by Ellman's method
Measurement: IC50 = 15240 nM (pChEMBL 4.820000171661377)
Descriptors: MW 287.36, ALogP 1.85, HBA 4, HBD 1, PSA 41.93, QED 0.8
Compound (SMILES): O=C1O[C@H]([C@@H](O)CO)C(O)=C1O
InChIKey: CIWBSHSKHKDKBQ-JLAZNSOCSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 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: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 4566 nM (pChEMBL 5.340000152587891)
Descriptors: MW 482.57, ALogP 4.56, HBA 7, HBD 0, PSA 95.34, QED 0.45
Compound (SMILES): COc1c(O)cc2c3c1-c1ccccc1C[C@H]3NCC2
InChIKey: NBDNEUOVIJYCGZ-CYBMUJFWSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using BTCI as substrate pre-incubated for 10 mins followed by substrate addition measured after 5 mins by microplate reader analysis
Measurement: IC50 = 10080 nM (pChEMBL 5)
Descriptors: MW 267.33, ALogP 2.81, HBA 3, HBD 2, PSA 41.49, QED 0.83
Compound (SMILES): COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(O)c1C(=O)O
InChIKey: XOKVHFNTYHPEHN-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 = 7079.5 nM (pChEMBL 5.150000095367432)
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 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Displacement of [1,2-3H]5-carboxamidotryptamine from human 5HT5A 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: Isocitrate lyase (SINGLE PROTEIN), Candida albicans
UniProt: Q9P8Q7
Assay: Inhibition of recombinant Candida albicans ATCC 10231 ICL using phenylhydrazine and isocitrate as substrate assessed as formation of glyoxylate phenylhydrazone after 30 mins by spectrophotometric analysis
Measurement: IC50 = 13910 nM (pChEMBL 4.860000133514404)
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 recombinant lysosomal alpha GAL-A using 4-methylberiilyl alpha-D-galactopyranoside as substrate at pH 4.6 after 10 mins by fluorescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 163.17, ALogP -2.97, HBA 5, HBD 5, PSA 92.95, QED 0.3
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: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of C-terminal His-tagged/ N-terminal GST-tagged recombinant human EGFR (668 to 1210 residues) expressed in a Baculovirus infected Sf9 cell expression system using poly-EY as substrate incubated for 30 mins by ADP-Glo kinase assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 472.71, ALogP 6.21, HBA 3, HBD 3, PSA 77.76, QED 0.42
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 M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity to human muscarinic M4 receptor expressed in insect Sf9 cells
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 757.93, ALogP 5.91, HBA 11, HBD 5, PSA 211.84, QED 0.04
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: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
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: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 expressed in HEK293 cells using 7-ethoxyresorufin substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence assay relative to control
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
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: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
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: 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 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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-DPDPE from human delta opioid receptor expressed in CHO-K1 cells by radioligand binding assay
Measurement: Ki = 25118.86 nM (pChEMBL 4.599999904632568)
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: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
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: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 352.3, ALogP 3.41, HBA 7, HBD 1, PSA 99.11, QED 0.56
Compound (SMILES): Cl.NCCc1cc(O)c(O)cc1O
InChIKey: QLMRJHFAGVFUAC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
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: 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 = 7062.7 nM (pChEMBL 5.150000095367432)
Descriptors: MW 353.37, ALogP 2.56, HBA 6, HBD 0, PSA 57.23, QED 0.73
Compound (SMILES): CC(=O)c1cc2c(cc1O)OC(C)(C)C=C2
InChIKey: SVUVYHFYZBCYRF-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 218.25, ALogP 2.78, HBA 3, HBD 1, PSA 46.53, QED 0.74
Compound (SMILES): CC1(C(=O)O)NCCc2cc(O)c(O)cc21
InChIKey: XHGLVMDBZZZXDP-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 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: 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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 383.41, ALogP 1.78, HBA 8, HBD 1, PSA 106.95, QED 0.73
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: 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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 738.96, ALogP 3.24, HBA 12, HBD 6, PSA 192.44, QED 0.14
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 GCN5 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03330
Assay: Inhibition of yeast histone acetyltransferase Gcn5-Ada2-Ada3 complex using tetramer and [3H]-acetyl-CoA assessed as acetate incorporation after 30 mins by liquid scintillation counting
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
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: 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 = 39810.7 nM (pChEMBL 4.400000095367432)
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: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis PtpB 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 = 5260 nM (pChEMBL 5.28000020980835)
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: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin)
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 422.48, ALogP 5.3, HBA 6, HBD 4, PSA 111.13, QED 0.42
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: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 639.83, ALogP 3.15, HBA 9, HBD 0, PSA 139.83, QED 0.32
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 5 to 80 uM arachidonic acid as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 10 mins by ELISA
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
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: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
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: Agonist activity at D1 receptor (unknown origin) after 40 mins by [35S]GTP-gammaS binding assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 327.38, ALogP 2.77, HBA 5, HBD 2, PSA 62.16, QED 0.89
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: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.39, ALogP 1.69, HBA 11, HBD 2, PSA 163.99, QED 0.45
Compound (SMILES): COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC
InChIKey: QGHREAKMXXNCOA-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 = 31622.8 nM (pChEMBL 4.5)
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: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of Homo sapiens (human) recombinant GSK3beta after 30 min by Kinase-Glo assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 610.57, ALogP -1.16, HBA 15, HBD 8, PSA 234.29, QED 0.18
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: 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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 1255.44
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: 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 = 19952.6 nM (pChEMBL 4.699999809265137)
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: Acetylcholinesterase (SINGLE PROTEIN), Musca domestica
UniProt: Q7YWJ9
Assay: Inhibition of acetylcholinesterase in Musca domestica (house fly) brain by Ellman's method
Measurement: IC50 = 9510 nM (pChEMBL 5.019999980926514)
Descriptors: MW 350.59, ALogP 4.72, HBA 5, HBD 0, PSA 40.58, QED 0.55
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: Inhibition of human IDO1 expressed in HEK293 cells assessed as kynurenine release after 5 hrs by spectrophotometry
Measurement: IC50 = 18400 nM (pChEMBL 4.739999771118164)
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: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE by Ellman's method
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 287.36, ALogP 1.85, HBA 4, HBD 1, PSA 41.93, QED 0.8
Compound (SMILES): O=C1O[C@H]([C@@H](O)CO)C(O)=C1O
InChIKey: CIWBSHSKHKDKBQ-JLAZNSOCSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components 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: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 44530 nM (pChEMBL 4.349999904632568)
Descriptors: MW 482.57, ALogP 4.56, HBA 7, HBD 0, PSA 95.34, QED 0.45
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 human 5-HT2C stably transfected in HEK293T cells measured after 18 to 24 hrs by FLIPR assay
Measurement: EC50 = 653 nM (pChEMBL 6.179999828338623)
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 reconfirm. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493155]
Measurement: IC50 = 5771 nM (pChEMBL 5.239999771118164)
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: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of myeloid cell leukemia sequence 1 (MCL1) interactions with BIM-BH3 peptide. (Class of assay: confirmatory) [Related pubchem assays: 2090 (Summary AID.), 2057 (Screening assay (MCL1 inhibitors).), 2168 (Screening assay (MCL1 inhibitors).)]
Measurement: IC50 = 5478 nM (pChEMBL 5.260000228881836)
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 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [N-methyl-3H]LSD from human 5HT6 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: Isocitrate lyase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKK7
Assay: Inhibition of Mycobacterium tuberculosis recombinant isocitrate lyase expressed in Escherichia coli BL21 (DE3) using isocitrate as substrate after 10 mins by spectrometric analysis
Measurement: IC50 = 50700 nM (pChEMBL 4.289999961853027)
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 recombinant lysosomal alpha GAL-A using 4-methylberiilyl alpha-D-galactopyranoside as substrate at pH 7 after 15 mins by fluorescence assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 163.17, ALogP -2.97, HBA 5, HBD 5, PSA 92.95, QED 0.3
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: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of C-terminal His-tagged/ N-terminal GST-tagged recombinant human EGFR L858R/T790M double mutant (668 to 1210 residues) expressed in a Baculovirus infected Sf9 cell expression system using poly-EY as substrate incubated for 30 mins by ADP-Glo kinase assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 472.71, ALogP 6.21, HBA 3, HBD 3, PSA 77.76, QED 0.42
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 M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity to human muscarinic M4 receptor expressed in insect Sf9 cells
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 757.93, ALogP 5.91, HBA 11, HBD 5, PSA 211.84, QED 0.04
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: 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: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 expressed in HEK293 cells using 7-ethoxyresorufin substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence assay relative to control
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
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: 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 = 5011.9 nM (pChEMBL 5.300000190734863)
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: 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 = 14125.4 nM (pChEMBL 4.849999904632568)
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), Mus musculus
UniProt: P42866
Assay: Agonist activity at mouse HA-tagged mu opioid receptor expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP production preincubated for 20 mins followed by forskolin stimulation and measured after 15 mins by Glo-sensor reagent based assay
Measurement: IC50 = 8240 nM (pChEMBL 5.079999923706055)
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: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
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: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
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): Cl.NCCc1ccc(O)c(O)c1
InChIKey: CTENFNNZBMHDDG-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 = 354.8 nM (pChEMBL 6.449999809265137)
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: 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 = 63095.7 nM (pChEMBL 4.199999809265137)
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: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 353.37, ALogP 2.56, HBA 6, HBD 0, PSA 57.23, QED 0.73
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: Confirmation qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine 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)), 2549 (qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
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: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 383.41, ALogP 1.78, HBA 8, HBD 1, PSA 106.95, QED 0.73
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: 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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 738.96, ALogP 3.24, HBA 12, HBD 6, PSA 192.44, QED 0.14
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: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: Binding affinity to STAT1 (unknown origin) by surface plasmon resonance assay
Measurement: Kd = 16900 nM (pChEMBL 4.769999980926514)
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: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 416.13, ALogP 6.45, HBA 3, HBD 0, PSA 27.05, QED 0.46