lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(/C=C(/C#N)C(=O)Nc2ccccc2C)cc1C(=O)O
InChIKey: BICOFIUSVHOVCW-ZROIWOOFSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 336.35, ALogP 3.25, HBA 4, HBD 2, PSA 99.42, QED 0.64
Compound (SMILES): CCOc1ccc(C(=O)NC2CCN(C(S)=NCc3ccco3)CC2)cc1
InChIKey: BOOYORXTIXMNBI-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 387.51, ALogP 3.36, HBA 4, HBD 2, PSA 67.07, QED 0.45
Compound (SMILES): Cc1ccc(NC(S)=NNC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1C
InChIKey: CRAJVJQFDHHONU-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 429.5, ALogP 3.09, HBA 6, HBD 3, PSA 109.1, QED 0.22
Compound (SMILES): COCCNc1[nH]cnc2ncnc1-2
InChIKey: KXWIXAUYMFNOKC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 193.21, ALogP 0.36, HBA 5, HBD 2, PSA 75.72, QED 0.69
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)/C=C/c3ccccc3)cc2)nn1
InChIKey: YRXPXGKPZXIKFB-NTUHNPAUSA-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 469.55, ALogP 2.81, HBA 7, HBD 3, PSA 122.31, QED 0.36
Compound (SMILES): CCCCn1c(S)nnc1-c1nn(C)cc1Cl
InChIKey: SLOGSCLRNBVWGR-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 271.78, ALogP 2.42, HBA 6, HBD 1, PSA 48.53, QED 0.87
Compound (SMILES): COc1ccc(CCNC(=O)c2cnc3ccccc3c2O)cc1OC
InChIKey: FNAWFKYZCPJAFR-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 352.39, ALogP 2.93, HBA 5, HBD 2, PSA 80.68, QED 0.71
Compound (SMILES): CCN(CC)CCNC1=NCCn2c1cc1cc(OC)ccc12.Cl
InChIKey: HMJXSINDDVGWRJ-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 314.43, ALogP 2.34, HBA 5, HBD 1, PSA 41.79, QED 0.89
Compound (SMILES): CCOC(=O)C1(CCc2ccccc2)CCN(Cc2ccc3c(c2)OCCO3)CC1
InChIKey: FOWCHVLUWQUTGX-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 409.53, ALogP 4.24, HBA 5, HBD 0, PSA 48, QED 0.64
Compound (SMILES): CCCCc1nn2c(=O)cc(CN(CC)c3ccccc3)nc2s1
InChIKey: PTJKTJRYDXVUPM-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Positive allosteric modulation of GluN1/GluN2A NMDAR (unknown origin) expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate/glycine
Measurement: EC50 = 9340 nM (pChEMBL 5.03000020980835)
Descriptors: MW 342.47, ALogP 3.52, HBA 6, HBD 0, PSA 50.5, QED 0.66
Compound (SMILES): O=C(c1cc(-c2ccc(O)cc2)on1)N1CCOCC1
InChIKey: LHDNQFUFKVNMGQ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 274.28, ALogP 1.52, HBA 5, HBD 1, PSA 75.8, QED 0.9
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(C)c(NCC(=O)Nc2ccc(C#N)c(Cl)c2)c1
InChIKey: NIKMUXKMYHHFHW-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 434.95, ALogP 3.6, HBA 5, HBD 2, PSA 102.3, QED 0.66
Compound (SMILES): CSc1nc(N2CCN(C)CC2)c2ccccc2n1
InChIKey: GAXUAFBVELCHBS-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 274.39, ALogP 2.1, HBA 5, HBD 0, PSA 32.26, QED 0.62
Compound (SMILES): [Cl-].c1ccc(C[n+]2c(-c3ccccc3)csc2Nc2ccccc2)cc1
InChIKey: KHRCPDGZUIUTHN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 343.48, ALogP 5.49, HBA 2, HBD 1, PSA 15.91, QED 0.47
Compound (SMILES): O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC2(CCCN(c3ccccn3)C2)CC1
InChIKey: NVFYPFBWMMCJKI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 471.45, ALogP 5.64, HBA 3, HBD 0, PSA 36.44, QED 0.53
Compound (SMILES): COC(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1CCC(C)C
InChIKey: ZTHGSOHJMOTKAU-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 354.43, ALogP 0.74, HBA 9, HBD 0, PSA 88.12, QED 0.56
Compound (SMILES): Cc1cccc(N(Cc2ccccc2)C(=O)c2ccc(S(C)(=O)=O)cc2)c1
InChIKey: OSQHEPPCTDZBME-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 379.48, ALogP 4.25, HBA 3, HBD 0, PSA 54.45, QED 0.67
Compound (SMILES): O=c1c(-c2cc(F)cc(F)c2)nc2cncnc2n1-c1ccccc1
InChIKey: NXEMMLCZQFYGLN-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 336.3, ALogP 3.12, HBA 5, HBD 0, PSA 60.67, QED 0.56
Compound (SMILES): C=C1C2(C(=O)Nc3ccc(SC(F)F)cc3)CCC(C2)C1(C)C
InChIKey: DBYWPCBBWJUTBP-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 337.44, ALogP 5.32, HBA 2, HBD 1, PSA 29.1, QED 0.59
Compound (SMILES): COc1cc(O)c(C(CCN2CCCCC2)c2ccc3c(c2)OCO3)c(OC)c1
InChIKey: HSBWMLCASGEDSE-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 = 9976.3 nM (pChEMBL 5)
Descriptors: MW 399.49, ALogP 4.15, HBA 6, HBD 1, PSA 60.39, QED 0.75
Compound (SMILES): N#Cc1c(N)nc(Sc2ccc(Cl)cc2)c(C#N)c1-c1ccccc1Cl
InChIKey: MBIBRDAYPLTCFX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 397.29, ALogP 5.53, HBA 5, HBD 1, PSA 86.49, QED 0.63
Compound (SMILES): Cc1ccc(Nc2[nH]cnc3ncnc2-3)cc1Cl
InChIKey: YJLBGPKVRIBYSC-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 259.7, ALogP 3.01, HBA 4, HBD 2, PSA 66.49, QED 0.74
Compound (SMILES): CCOc1ccc(-c2cc(C(=O)NCCc3ccc(C)cc3)c3ccccc3n2)cc1
InChIKey: MHTSLNKKLASWBD-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 410.52, ALogP 5.58, HBA 3, HBD 1, PSA 51.22, QED 0.43
Compound (SMILES): CC(=O)Nc1cc(OC(=O)c2ccco2)cc(OC(=O)c2ccco2)c1
InChIKey: ZQYCCCCXSWLPJP-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 355.3, ALogP 3.27, HBA 7, HBD 1, PSA 107.98, QED 0.55
Compound (SMILES): CCOC(=O)c1cnc2ccc(OCC)cc2c1N(C)Cc1ccccc1
InChIKey: FTGFLMLLQAIYGW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 364.45, ALogP 4.45, HBA 5, HBD 0, PSA 51.66, QED 0.58
Compound (SMILES): Cc1cccc(/C=C/C(=O)c2ccc([N+](=O)[O-])o2)c1
InChIKey: AWMRZIZNWUQMIM-AATRIKPKSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 1558 nM (pChEMBL 5.809999942779541)
Descriptors: MW 257.25, ALogP 3.39, HBA 4, HBD 0, PSA 73.35, QED 0.36
Compound (SMILES): CCOC(=O)c1c(S(=O)(=O)NCC(=O)N2CCN(c3cccc(Cl)c3)CC2)c(C)n(C)c1C
InChIKey: FGVKXDCBAGJIIY-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 497.02, ALogP 2.1, HBA 7, HBD 1, PSA 100.95, QED 0.59
Compound (SMILES): COc1ccc(-c2oc3cccnc3c2C#CC2(O)CCCCC2)cc1
InChIKey: QLHDFYUBMNMXKC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 347.41, ALogP 4.55, HBA 4, HBD 1, PSA 55.49, QED 0.69
Compound (SMILES): Cn1cccc1Cc1nnc(SCC(=O)Nc2ccc3c(c2)OCCO3)n1CCc1ccccc1
InChIKey: SDHUBODRQANBJL-UHFFFAOYSA-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. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 489.6, ALogP 3.95, HBA 8, HBD 1, PSA 83.2, QED 0.36
Compound (SMILES): O=[N+]([O-])c1ccc(-c2ncc(-c3ccc(Br)cc3)o2)cc1
InChIKey: HQFYSZAPVRHQNX-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 345.15, ALogP 4.68, HBA 4, HBD 0, PSA 69.17, QED 0.51
Compound (SMILES): Clc1ccc(-c2noc(CN3CCCCC3)n2)cc1
InChIKey: ZUFSDFSKQNAXID-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 277.76, ALogP 3.38, HBA 4, HBD 0, PSA 42.16, QED 0.86
Compound (SMILES): FC(F)Oc1ccccc1C1CC(c2ccc(Br)s2)Nc2ncnn21
InChIKey: QZZMMQOWOHYVHE-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 2835 nM (pChEMBL 5.550000190734863)
Descriptors: MW 427.27, ALogP 4.85, HBA 6, HBD 1, PSA 51.97, QED 0.65
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(C)c(NC(=O)NC3CCCCC3)c2)cc1
InChIKey: FCJXUCNLYBVYPN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 417.53, ALogP 4.26, HBA 4, HBD 3, PSA 96.53, QED 0.65
Compound (SMILES): COC(=O)c1ccc(CC(=O)c2c(C)cc(O)cc2O)o1
InChIKey: XIRGDCGIDFMIDP-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 290.27, ALogP 2.21, HBA 6, HBD 2, PSA 96.97, QED 0.66
Compound (SMILES): COc1ccc(S(=O)(=O)Cc2ccc(C(=O)N3CCN(c4cccc(C)c4)C(C)C3)o2)cc1
InChIKey: NXQAQUKFEXELTE-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 468.58, ALogP 3.92, HBA 6, HBD 0, PSA 80.06, QED 0.55
Compound (SMILES): COC(=O)c1ccc(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2C2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIKey: CWXSXKQHJINZDY-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 539.03, ALogP 5.68, HBA 7, HBD 1, PSA 102.76, QED 0.42
Compound (SMILES): CC1CC(C)CN(c2ccc(S(=O)(=O)N3CCOCC3)cc2)C1
InChIKey: TZNXBHJCQDTANV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 338.47, ALogP 2.19, HBA 4, HBD 0, PSA 49.85, QED 0.85
Compound (SMILES): CCOC(=O)c1c(NC(=O)Cn2nc(C(F)(F)F)cc2C)sc2c1CCC2
InChIKey: BKIRCXTWPNDGMU-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 401.41, ALogP 3.58, HBA 6, HBD 1, PSA 73.22, QED 0.78
Compound (SMILES): NC(=O)CC(NC(=O)Cc1ccc(Br)cc1)c1ccc(N2CCC(Br)CC2)c([N+](=O)[O-])c1
InChIKey: STHJBEUJZNJELF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 568.27, ALogP 4, HBA 5, HBD 2, PSA 118.57, QED 0.28
Compound (SMILES): COCCn1c(C)cc(C(=O)CSc2cc(C)c3ccc(OC)cc3n2)c1C
InChIKey: IBKRBUCQVIJLPL-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 398.53, ALogP 4.59, HBA 6, HBD 0, PSA 53.35, QED 0.41
Compound (SMILES): COc1ccc(CCNC(=O)c2ccc3c(c2)N=C(C)c2ccccc2S3)cc1OC
InChIKey: XIDWJCMEKYVCPA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 432.55, ALogP 5.28, HBA 5, HBD 1, PSA 59.92, QED 0.58
Compound (SMILES): COc1ccc(C(=O)CSc2nnc(CNc3ccc(C)cc3C)n2Cc2ccco2)cc1
InChIKey: UJHKVLAQPMPWED-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 462.58, ALogP 5.13, HBA 8, HBD 1, PSA 82.18, QED 0.26
Compound (SMILES): CC(C)CN1CC[C@@]2(CCCN(C(=O)Oc3ccccc3)C2)C1
InChIKey: LTOQTEBXLPGSNJ-IBGZPJMESA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 316.44, ALogP 3.63, HBA 3, HBD 0, PSA 32.78, QED 0.85
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(CSC)o2)cc1
InChIKey: VZIKJOWHVYAQFA-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 384.48, ALogP 2.22, HBA 7, HBD 1, PSA 105.4, QED 0.74
Compound (SMILES): CCOCCCNC(=O)C1CCC(CNS(=O)(=O)c2cccc3nsnc23)CC1
InChIKey: AMDNBMOHNFPPKR-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 440.59, ALogP 2.32, HBA 7, HBD 2, PSA 110.28, QED 0.55
Compound (SMILES): Cc1cc(C)nc(-n2nc(C)cc2NC(=O)c2ccc(F)cc2F)n1
InChIKey: ZCAOAYRMOXJCQJ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 343.34, ALogP 3.12, HBA 5, HBD 1, PSA 72.7, QED 0.79
Compound (SMILES): Cc1cc(N2CCN(C(=O)c3ccco3)CC2)n2ncnc2n1
InChIKey: NDOCOGXJOGXZCJ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 312.33, ALogP 0.99, HBA 7, HBD 0, PSA 79.77, QED 0.7
Compound (SMILES): NC1=Nc2nc3ccccc3n2C(c2cccc(Cl)c2)N1
InChIKey: NLQVIGRBRSJTIX-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 297.75, ALogP 2.79, HBA 5, HBD 2, PSA 68.23, QED 0.73
Compound (SMILES): CC(C)Cn1c(CN(C)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: VRCUOVJQCGDQBM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 369.47, ALogP 1.72, HBA 7, HBD 0, PSA 65.06, QED 0.66
Compound (SMILES): CC(C)(C)c1ccc(-c2nnc(SCC(=O)NC3CC3)o2)cc1
InChIKey: UGMKVIFBIVQQKW-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 331.44, ALogP 3.4, HBA 5, HBD 1, PSA 68.02, QED 0.85
Compound (SMILES): COc1ccccc1CNCC(=O)Nc1ccc(N2CCOCC2)cc1.O=C(O)C(=O)O
InChIKey: PIVVLPBGZJMWHZ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 355.44, ALogP 2.26, HBA 5, HBD 2, PSA 62.83, QED 0.8
Compound (SMILES): CCCCc1nn2c(=O)cc(COC(=O)c3ccccc3NC(=O)C(C)(C)C)nc2s1
InChIKey: XVSGCRMQPYHQFA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 442.54, ALogP 3.84, HBA 8, HBD 1, PSA 102.66, QED 0.56
Compound (SMILES): COc1cc(C(C2C(=O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)ccc1O
InChIKey: LSKSXWZFRKMWNC-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  62270 nM (pChEMBL 4.205999851226807)
Descriptors: MW 414.5, ALogP 3.63, HBA 6, HBD 1, PSA 97.74, QED 0.76
Compound (SMILES): CCOC(=O)CSc1nc(Cc2ccccc2)nc2ccccc12
InChIKey: YRAOHSZYMMTKQT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 338.43, ALogP 3.88, HBA 5, HBD 0, PSA 52.08, QED 0.39
Compound (SMILES): CCOc1ccc(NC(=O)c2ccccc2SC)cc1
InChIKey: JEJWRRBTFRTSDS-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 287.38, ALogP 4.06, HBA 3, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): Nc1ccc(Oc2ccc(Br)cc2)cc1
InChIKey: ZQMNUMBREHBKEB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 264.12, ALogP 3.82, HBA 2, HBD 1, PSA 35.25, QED 0.84
Compound (SMILES): OC[C@@H]1O[C@@H](n2cnc3c(NCCc4ccccc4)ncnc32)[C@@H](O)[C@H]1O
InChIKey: LGZYEDZSPHLISU-ADOMEBDSSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 371.4, ALogP 0.09, HBA 9, HBD 4, PSA 125.55, QED 0.48
Compound (SMILES): Cc1ccc(-c2cc(-c3ccc(C)cc3)[n+](C)o2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: FBESDADCNRFVAC-UHFFFAOYSA-M
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 264.35, ALogP 4.05, HBA 1, HBD 0, PSA 17.02, QED 0.64
Compound (SMILES): O=C(CSC(=S)N1CCCCC1)Nc1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIKey: IEBRIPBPUKUUQZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 437.59, ALogP 5.45, HBA 5, HBD 1, PSA 58.37, QED 0.54
Compound (SMILES): CCN(Cc1ccccc1)C(c1cc2ccc(C)cc2nc1O)c1nnnn1CCOC
InChIKey: MTRXAYRJYDQNFN-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 432.53, ALogP 3.49, HBA 8, HBD 1, PSA 89.19, QED 0.43
Compound (SMILES): O=C(Nc1ccncc1)c1ccc(-c2ccccc2)cc1
InChIKey: ANWLWGXHARUECE-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen assay for STAT3 inhibitors: cell-based high throughput assay to measure STAT1 inhibition. (Class of assay: confirmatory) [Related pubchem assays: 920, 1317, 1265, 1308, 862 ]
Measurement: IC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 274.32, ALogP 4, HBA 2, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): CSc1nc2nccc(-c3ccc(-c4ccccc4)cc3)n2n1
InChIKey: SGVLHLJTBUQRCS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 318.41, ALogP 4.18, HBA 5, HBD 0, PSA 43.08, QED 0.53
Compound (SMILES): CCC(Sc1nc2ccccc2c2nc(CCc3c(C)n[nH]c3C)nn12)C(=O)Nc1ccc(OC)cc1
InChIKey: XWXVVHRFRRLKLW-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 515.64, ALogP 4.92, HBA 8, HBD 2, PSA 110.09, QED 0.21
Compound (SMILES): CSCCC(N/C=C1\C(=O)NC(=O)N(c2ccc(F)cc2)C1=O)C(=O)O
InChIKey: WGKMCTWPPVLAEV-DHZHZOJOSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 381.39, ALogP 1.09, HBA 6, HBD 3, PSA 115.81, QED 0.48
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)CN(C)CC(=O)Nc1ccc(C)cc1Br
InChIKey: HVPVVWAYBYVSHZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 454.75, ALogP 3.93, HBA 4, HBD 2, PSA 70.67, QED 0.66
Compound (SMILES): CC(=O)Oc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@H]3[C@@H]3C=CC=NN32)cc1
InChIKey: BABKAYNXVYZGGU-OJJQZRKESA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 479.49, ALogP 3.36, HBA 7, HBD 0, PSA 96.35, QED 0.25
Compound (SMILES): Cn1cccc1-c1nc2cc(NC(=O)c3ccccc3)ccc2[nH]1
InChIKey: SXGBEMHHLDIXBT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 316.36, ALogP 3.82, HBA 3, HBD 2, PSA 62.71, QED 0.6
Compound (SMILES): CCNS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2
InChIKey: UENVRNYPJXPIRK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 276.32, ALogP 1.7, HBA 3, HBD 2, PSA 75.27, QED 0.9
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2ccc3nc4c(c(Nc5ccc(OC)c(OC)c5)c3c2)CCCC4)cc1
InChIKey: SHFLERSLERXBFX-LICLKQGHSA-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 p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 509.61, ALogP 6.53, HBA 6, HBD 2, PSA 81.71, QED 0.26
Compound (SMILES): CC1(C)C(=O)Nc2ccccc2N1C(=O)COc1ncnc2ccccc12
InChIKey: HKKUHCBEQQNNOG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 362.39, ALogP 2.77, HBA 5, HBD 1, PSA 84.42, QED 0.77
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1ccc(Cl)c(Cl)c1
InChIKey: RGGBLOJLAMJKIK-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 428.34, ALogP 2.94, HBA 4, HBD 1, PSA 69.72, QED 0.8
Compound (SMILES): CCOC(=O)/C(O)=C/c1ncc(C(F)(F)F)cc1Cl
InChIKey: IWXQQTQLGFZTKF-WTKPLQERSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 295.64, ALogP 3.22, HBA 4, HBD 1, PSA 59.42, QED 0.53
Compound (SMILES): Cc1ccccc1-c1noc(-c2ccc(Cl)cc2)n1
InChIKey: YCVYWHZYMUQAQI-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 270.72, ALogP 4.37, HBA 3, HBD 0, PSA 38.92, QED 0.69
Compound (SMILES): Cc1cc(C)n2nc(SCc3cc(=O)oc4ccc5ccccc5c34)nc2n1
InChIKey: SLSZAFOYSVDWSD-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 388.45, ALogP 4.29, HBA 7, HBD 0, PSA 73.29, QED 0.26
Compound (SMILES): COCCN1C(=O)C(O)=C(C(C)=O)C1c1ccc(F)cc1
InChIKey: DQYVYPUJPGZOBA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 293.29, ALogP 1.76, HBA 4, HBD 1, PSA 66.84, QED 0.9
Compound (SMILES): CC1(CCC(=O)N2CCCC(N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)CC1
InChIKey: SDIQZKLSJSBSET-UHFFFAOYSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 423.52, ALogP 4.4, HBA 3, HBD 0, PSA 26.79, QED 0.7
Compound (SMILES): O=[N+]([O-])c1nn(-c2ccc3c(c2)OCCO3)[n+]([O-])c1NCCCO
InChIKey: WMRMTPJJHVJJNG-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 337.29, ALogP -0.02, HBA 9, HBD 2, PSA 138.62, QED 0.25
Compound (SMILES): O=C(CSc1nc2ccc(NC(=O)CSc3nnnn3-c3ccccc3)cc2s1)Nc1ccccc1
InChIKey: YQKFSSLILPUGSN-UHFFFAOYSA-N
Target: Epstein-Barr nuclear antigen 1 (SINGLE PROTEIN), Epstein-Barr virus (strain B95-8) (HHV-4) (Human herpesvirus 4)
UniProt: P03211
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of the Epstein-Barr virus nuclear antigen 1 (EBNA-1). (Class of assay: confirmatory) [Related pubchem assays: 2292 (Confirmation (EBNA-1 inhibitors in triplicate)), 2328 (Counterscreen (ZTA inhibitors in triplicate)), 1955 (Summary (EBNA-1 inhibitors))]
Measurement: IC50 = 12013 nM (pChEMBL 4.920000076293945)
Descriptors: MW 533.66, ALogP 4.73, HBA 10, HBD 2, PSA 114.69, QED 0.26
Compound (SMILES): COc1ccc(OC)c(-n2c(S)nnc2-c2ccccc2)c1
InChIKey: DOUHAGYCXYRRMN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 313.38, ALogP 3.24, HBA 6, HBD 1, PSA 49.17, QED 0.75
Compound (SMILES): COc1ccc(N(CC(=O)NCc2ccco2)S(C)(=O)=O)cc1
InChIKey: WGLQOMHASHPUCU-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of SARS coronavirus 3C-like protease using 5-FAM-TSATLQSGFRK(QXL520)-NH2 as substrate preincubated for 5 mins followed by substrate addition measured after 6 mins by FRET assay in presence of GSH
Measurement: IC50 = 61900 nM (pChEMBL 4.210000038146973)
Descriptors: MW 338.39, ALogP 1.37, HBA 5, HBD 1, PSA 88.85, QED 0.82
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc3c4c(oc3c3ccccc23)CCCC4=O)cc1
InChIKey: JWTUGKPRERNBNS-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 421.47, ALogP 4.91, HBA 5, HBD 1, PSA 85.61, QED 0.51
Compound (SMILES): COC(=O)c1cn(-c2ccccc2)c(=O)c2ccccc12
InChIKey: MLODSGJFBQMDSO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 279.3, ALogP 2.78, HBA 4, HBD 0, PSA 48.3, QED 0.68
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)NCc1noc2ccccc12
InChIKey: JQQIKVSAUXTGDL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 331.76, ALogP 3.81, HBA 4, HBD 2, PSA 76.39, QED 0.76
Compound (SMILES): CC1CCCC(NC(=O)CSc2nnc(N)s2)C1C
InChIKey: BDHKICHWIZQXSL-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 300.45, ALogP 2.15, HBA 6, HBD 2, PSA 80.9, QED 0.83
Compound (SMILES): Cl.Cn1ccc2cc3c(cc21)CCN3C(=O)Nc1cccnc1.O
InChIKey: NXGFRKQJHLVHIT-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 292.34, ALogP 3.17, HBA 3, HBD 1, PSA 50.16, QED 0.75
Compound (SMILES): CC(=O)c1ccc(S(=O)(=O)NCc2ccc(C(=O)N(C)CC(=O)Nc3cccc(F)c3)cc2)cc1
InChIKey: FNOAKXRMWVJFTB-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the Kappa Opioid Receptor (KOR) using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2491]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 497.55, ALogP 3.22, HBA 5, HBD 2, PSA 112.65, QED 0.44
Compound (SMILES): CSc1nc2sc3c(c2c(=O)n1C)CCC(C)C3
InChIKey: CRDMGGMPKRBXKH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 280.42, ALogP 2.84, HBA 5, HBD 0, PSA 34.89, QED 0.59
Compound (SMILES): Cc1nc2ccc(NC(=O)COc3ccccc3C)cc2s1
InChIKey: BMJKAEIBCFDRQH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 312.39, ALogP 3.93, HBA 4, HBD 1, PSA 51.22, QED 0.79
Compound (SMILES): Cn1c(Cl)cnc1/C=C/C(=O)c1ccccc1O
InChIKey: QBBFQBPTZNVWQY-VOTSOKGWSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 262.7, ALogP 2.68, HBA 4, HBD 1, PSA 55.12, QED 0.68
Compound (SMILES): Cc1cccc(C)c1NC(=O)C1(N2CCN(C(=O)c3ccco3)CC2)CCCCC1
InChIKey: GKZFTOZDZUGBKH-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 409.53, ALogP 4, HBA 4, HBD 1, PSA 65.79, QED 0.83
Compound (SMILES): O=c1oc2ccccc2n1CCCOc1ccccc1Cl
InChIKey: HJOLIVJOXQTKMM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 303.75, ALogP 3.72, HBA 4, HBD 0, PSA 44.37, QED 0.67
Compound (SMILES): O=C1NC(=S)SC1=C1CCCC1
InChIKey: GVQMNRSQVSQAKK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 199.3, ALogP 1.96, HBA 3, HBD 1, PSA 29.1, QED 0.48