lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)c1ccc2nc(NC(=O)c3cccc(NS(=O)(=O)c4ccc(F)c(F)c4)c3)sc2c1
InChIKey: OCSHVAKSCSASCC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 523.56, ALogP 4.03, HBA 7, HBD 2, PSA 122.3, QED 0.39
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)ccn2)cc1
InChIKey: CCOHDBGXSRDPOE-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 305.36, ALogP 2.15, HBA 4, HBD 2, PSA 88.16, QED 0.91
Compound (SMILES): CC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(O)cc12
InChIKey: MGSCBXRDTPZALS-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 279.34, ALogP 4.16, HBA 3, HBD 1, PSA 42.23, QED 0.72
Compound (SMILES): Cc1nn(-c2ccc3ccccc3c2)c(=O)c2ccccc12
InChIKey: OULBKRDDQDGHCP-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 286.33, ALogP 3.85, HBA 3, HBD 0, PSA 34.89, QED 0.53
Compound (SMILES): Cc1nn(C)c(=O)n1-c1ccc(OCc2ccccc2)cc1
InChIKey: HZILGUIBBYRZFZ-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 295.34, ALogP 2.46, HBA 5, HBD 0, PSA 49.05, QED 0.74
Compound (SMILES): COc1cc(CCC(=O)Nc2sccc2C#N)cc(OC)c1OC
InChIKey: MOYODUADMPJKAL-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 346.41, ALogP 3.22, HBA 6, HBD 1, PSA 80.58, QED 0.83
Compound (SMILES): O=C(Cn1nnc(-c2ccccc2F)n1)Nc1cccc2ncccc12
InChIKey: LXYRKDWNIMTOJZ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 348.34, ALogP 2.67, HBA 6, HBD 1, PSA 85.59, QED 0.61
Compound (SMILES): Cc1ccc(C)n1-c1ccc(C(=O)NN)cc1
InChIKey: HJLBBIMOIDHHIB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 229.28, ALogP 1.7, HBA 3, HBD 2, PSA 60.05, QED 0.47
Compound (SMILES): Cc1ccn(CC(=O)O)c(=O)c1
InChIKey: TTYWNTQPYNNGLJ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 167.16, ALogP 0.24, HBA 3, HBD 1, PSA 59.3, QED 0.69
Compound (SMILES): CN(C1=NS(=O)(=O)c2ccccc21)c1ccc(OC(=O)c2ccccc2)cc1
InChIKey: DFOLGYLYIGLVRR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 392.44, ALogP 3.49, HBA 5, HBD 0, PSA 76.04, QED 0.5
Compound (SMILES): CCOc1ccccc1CN1CCC(N2CCOCC2)CC1.O=C(O)C(=O)O
InChIKey: IRFHNHAHMGXPOT-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 304.43, ALogP 2.38, HBA 4, HBD 0, PSA 24.94, QED 0.83
Compound (SMILES): Cc1ccc(-c2[nH]ncc2CN2CCN(C(=O)c3cccs3)CC2)cc1C
InChIKey: SJUKVGKRBNRKAT-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 380.52, ALogP 3.71, HBA 4, HBD 1, PSA 52.23, QED 0.75
Compound (SMILES): COc1ccc(Cc2nc3ccc(C(=O)NCc4cc(C)no4)cc3o2)cc1
InChIKey: OIRRLBNRSNJFIQ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 377.4, ALogP 3.65, HBA 6, HBD 1, PSA 90.39, QED 0.55
Compound (SMILES): COc1ccc(C(C(=O)NC(C)(C)C)N(Cc2ccc(C)cc2)C(=O)CCC(=O)Nc2cc(C)on2)cc1
InChIKey: QPLWXPILPITABL-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 520.63, ALogP 4.7, HBA 6, HBD 2, PSA 113.77, QED 0.4
Compound (SMILES): COc1cc(NC(=O)CCc2c(C)nc3cc(-c4ccccc4)nn3c2C)cc(OC)c1OC
InChIKey: CXICWBMHUZWQII-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 460.53, ALogP 4.61, HBA 7, HBD 1, PSA 86.98, QED 0.41
Compound (SMILES): CC(Cc1nnc(N)s1)c1ccccc1
InChIKey: TZDRLIUGQBKIFY-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 219.31, ALogP 2.47, HBA 4, HBD 1, PSA 51.8, QED 0.86
Compound (SMILES): O=C(Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1)c1ccc(O)nc1
InChIKey: LQQJMQPDWLXYKY-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 401.34, ALogP 4.31, HBA 4, HBD 3, PSA 91.32, QED 0.61
Compound (SMILES): Cn1cc(S(=O)(=O)N2CCN(C(=O)c3ccco3)CC2)c(=O)n(C)c1=O
InChIKey: KLZRBKCURHEAGF-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 382.4, ALogP -1.18, HBA 8, HBD 0, PSA 114.83, QED 0.66
Compound (SMILES): Cn1c(S)nnc1C1CCCN1C(=O)OC(C)(C)C
InChIKey: PXLDLQPLCKANSY-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 284.38, ALogP 2.18, HBA 6, HBD 1, PSA 60.25, QED 0.8
Compound (SMILES): COc1ccc(-c2nnc(CSc3nc4ccccc4c(=O)n3CC3CCCO3)o2)cc1OC
InChIKey: PSGOLSGZHAOTNC-UHFFFAOYSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 480.55, ALogP 3.94, HBA 10, HBD 0, PSA 101.5, QED 0.27
Compound (SMILES): CCc1ccc(NC(=O)CCNC(=O)Cn2ccc3ccccc3c2=O)cc1
InChIKey: YKGTZGXWCHOLIZ-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 377.44, ALogP 2.71, HBA 4, HBD 2, PSA 80.2, QED 0.66
Compound (SMILES): CN(Cc1ccccc1)c1oc(-c2ccco2)nc1C#N
InChIKey: YGUWJKUPNIYZAC-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 279.3, ALogP 3.44, HBA 5, HBD 0, PSA 66.2, QED 0.73
Compound (SMILES): Cc1ccc(C(=O)NCC(=O)OCc2cc(=O)n3c(C)csc3n2)cc1
InChIKey: DOQKPDOHIMRRJS-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 371.42, ALogP 1.85, HBA 7, HBD 1, PSA 89.77, QED 0.69
Compound (SMILES): CCOc1ccc(-c2cc(CCCC(=O)NCCc3ccc(OC)c(OC)c3)no2)cc1
InChIKey: YCNJHHAEGYGIFW-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 438.52, ALogP 4.44, HBA 6, HBD 1, PSA 82.82, QED 0.45
Compound (SMILES): O=C(c1ccccc1Sc1ccccc1[N+](=O)[O-])N1CCCCC1
InChIKey: DPCSQOSXIAFMQP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 342.42, ALogP 4.37, HBA 4, HBD 0, PSA 63.45, QED 0.61
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(C(=O)NCC(c2cccs2)N2CCOCC2)cc1
InChIKey: FETHADAGYGLCMS-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 423.56, ALogP 1.8, HBA 6, HBD 1, PSA 78.95, QED 0.73
Compound (SMILES): Cc1ccc(C(=O)COC(=O)CNC(=O)Cc2ccccc2)cc1[N+](=O)[O-]
InChIKey: XCVOWFODQVAMBY-UHFFFAOYSA-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 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 370.36, ALogP 1.99, HBA 6, HBD 1, PSA 115.61, QED 0.33
Compound (SMILES): COc1cc([C@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@H]5CO[C@@H](C)O[C@]5(O)C[C@H]3O)[C@@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIKey: XHGUFHFDJMCVEN-UGRDBHHLSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 588.56, ALogP 1.69, HBA 13, HBD 3, PSA 160.83, QED 0.43
Compound (SMILES): CC(NCc1ccccc1Cl)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: NXMJPDDDBGAIPR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 421.95, ALogP 3.24, HBA 4, HBD 2, PSA 78.51, QED 0.72
Compound (SMILES): COc1nnc(-c2ccc(C(=O)N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)cc2)c2ccccc12
InChIKey: GICPVBXFARENCF-FXAWDEMLSA-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 452.51, ALogP 3.73, HBA 6, HBD 0, PSA 77.32, QED 0.47
Compound (SMILES): O=C(c1cccs1)N1CCC(c2nc(O)c3nnn(Cc4ccccc4)c3n2)CC1
InChIKey: WDNAHXGZOWFLLH-UHFFFAOYSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 420.5, ALogP 3.06, HBA 8, HBD 1, PSA 97.03, QED 0.55
Compound (SMILES): O=C(Cn1cnc([N+](=O)[O-])c1)Nc1cccnc1Cl
InChIKey: XJXHXPLYJJJYOJ-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 281.66, ALogP 1.48, HBA 6, HBD 1, PSA 102.95, QED 0.52
Compound (SMILES): Cc1nn(CC(=O)N2CCN(c3ccccc3)CC2)c(=O)c2cc3cc(F)ccc3n12
InChIKey: KDJMRSITIAMINP-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 419.46, ALogP 2.45, HBA 6, HBD 0, PSA 62.85, QED 0.51
Compound (SMILES): CCN1CC=C2C(C1)C(c1ccc(Cl)s1)C(C#N)=C(N)C2(C#N)C#N
InChIKey: JMGUNBRJOCQPKP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 369.88, ALogP 3.15, HBA 6, HBD 1, PSA 100.63, QED 0.81
Compound (SMILES): Cc1occc1C(=O)Nc1cccc(Cl)c1Cl
InChIKey: WNYPDHFUANBOQT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 270.12, ALogP 4.15, HBA 2, HBD 1, PSA 42.24, QED 0.89
Compound (SMILES): NC(=O)CC(NC(=O)c1ccc(Br)cc1)c1ccc(NCc2ccc(F)cc2)c([N+](=O)[O-])c1
InChIKey: VWYSRNSYZKFXPZ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 515.34, ALogP 4.46, HBA 5, HBD 3, PSA 127.36, QED 0.29
Compound (SMILES): CC(C)Nc1nc(-c2ccncc2)nc(-c2ccccc2)c1C#N
InChIKey: MYIIOVQWAUANOY-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 315.38, ALogP 3.9, HBA 5, HBD 1, PSA 74.49, QED 0.79
Compound (SMILES): NNC(=O)c1ccc(N2CCc3ccccc32)c([N+](=O)[O-])c1
InChIKey: LDAOVZVPXDAFQK-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 298.3, ALogP 1.89, HBA 5, HBD 2, PSA 101.5, QED 0.39
Compound (SMILES): Cc1cccc(N2CCN(C(=O)Cn3c(-c4cccs4)cc4ccccc43)CC2)c1C
InChIKey: XLKGYIZOOZRSGI-UHFFFAOYSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 429.59, ALogP 5.34, HBA 4, HBD 0, PSA 28.48, QED 0.44
Compound (SMILES): COC(=O)c1ccc(NC(=O)CCc2c(C)nc3c(c(C)nn3C(C)(C)C)c2C)cc1
InChIKey: CVOUYACQHUVLIW-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 422.53, ALogP 4.47, HBA 6, HBD 1, PSA 86.11, QED 0.61
Compound (SMILES): Cc1nn(CCC#N)c(NC(=O)c2ccc(Cl)cc2)c1P(=O)(Nc1ccc([N+](=O)[O-])cc1)N1CCOCC1
InChIKey: UYLJIUCVEUCOTK-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 557.94, ALogP 4.18, HBA 8, HBD 2, PSA 155.42, QED 0.22
Compound (SMILES): COc1ccc2c(c1)c(CCN1C(=O)c3ccccc3C1=O)cn2C(=O)c1ccco1
InChIKey: CFHHRLZLZZLKSU-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 414.42, ALogP 3.77, HBA 6, HBD 0, PSA 81.75, QED 0.46
Compound (SMILES): O=C1N(S(=O)(=O)c2ccccc2F)C(=O)C2(CCCC2)N1S(=O)(=O)c1ccccc1F
InChIKey: JEVOATAESIVYGZ-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 470.48, ALogP 2.62, HBA 6, HBD 0, PSA 108.9, QED 0.64
Compound (SMILES): C[C@@H]1/C=C\CC(=O)OC[C@H](C)C(=O)N[C@@H](C)C(=O)OC1
InChIKey: CQMHQJVYEOTCRY-QKTGQVLHSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 283.32, ALogP 0.81, HBA 5, HBD 1, PSA 81.7, QED 0.53
Compound (SMILES): Cc1cc(C(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)c(C)n1-c1nc[nH]n1
InChIKey: ZFXIVUFFPUEDPX-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 455.55, ALogP 4.43, HBA 8, HBD 1, PSA 94.28, QED 0.29
Compound (SMILES): O=C(Cc1c(Sc2ccccc2)c2ccccc2n1Cc1ccccc1)NCCO
InChIKey: ISNMXXCOEYDZOT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 416.55, ALogP 4.49, HBA 4, HBD 2, PSA 54.26, QED 0.44
Compound (SMILES): CC(C)(C)c1cn(-c2ccc(F)cc2)c(S)n1
InChIKey: JDCUIAOIIBYHRD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 250.34, ALogP 3.6, HBA 3, HBD 1, PSA 17.82, QED 0.77
Compound (SMILES): O=C(Nc1ccccc1)c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: MKUSZXBUCCKGBB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 381.39, ALogP 5.4, HBA 5, HBD 1, PSA 81.16, QED 0.45
Compound (SMILES): COC(=O)c1sc(NC(=O)c2c(-c3ccccc3)noc2C)nc1C
InChIKey: HSNCRNNTHGDGJD-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 357.39, ALogP 3.45, HBA 7, HBD 1, PSA 94.32, QED 0.72
Compound (SMILES): COc1cccc(OCc2nnc(SCC(=O)NCc3ccco3)n2C)c1
InChIKey: HWQLEDWNUMUOSC-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 388.45, ALogP 2.4, HBA 8, HBD 1, PSA 91.41, QED 0.56
Compound (SMILES): COc1ccc(NC(=O)Cn2c(=O)n(CCCCC(=O)NCc3ccco3)c(=O)c3ccccc32)c(OC)c1
InChIKey: QTFGJYFDJQAPBW-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 1627.6 nM (pChEMBL 5.789999961853027)
Descriptors: MW 534.57, ALogP 2.9, HBA 9, HBD 2, PSA 133.8, QED 0.27
Compound (SMILES): Clc1ccc2nc3ccccn3c2c1
InChIKey: LGLFJKQZXNXHIQ-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 202.64, ALogP 3.14, HBA 2, HBD 0, PSA 17.3, QED 0.55
Compound (SMILES): COc1ccc(-c2ccc(O)nn2)cc1
InChIKey: HEKMSRLHSLEVMF-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 202.21, ALogP 1.86, HBA 4, HBD 1, PSA 55.24, QED 0.81
Compound (SMILES): COc1ccccc1C(=O)NC(=O)Nc1nc(-c2ccccc2)cc(C(F)(F)F)n1
InChIKey: YVHQIYSJDUDMEI-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 416.36, ALogP 4.13, HBA 5, HBD 2, PSA 93.21, QED 0.67
Compound (SMILES): COc1ccc(C2=CSC3=C(C(=O)c4cccc(S(=O)(=O)N(C)C)c4)CCN23)cc1
InChIKey: VHUUNWIOAISUSH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 442.56, ALogP 3.79, HBA 6, HBD 0, PSA 66.92, QED 0.63
Compound (SMILES): Nc1nc(C2CCCCC2)cs1
InChIKey: JLGBFRLWPQHZAJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 182.29, ALogP 2.77, HBA 3, HBD 1, PSA 38.91, QED 0.72
Compound (SMILES): CSc1cccc(NC(=S)N2CCC(N(C)C3CCCCC3)CC2)c1
InChIKey: LQPZLRBSIWSAEP-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 377.62, ALogP 4.83, HBA 3, HBD 1, PSA 18.51, QED 0.6
Compound (SMILES): COCCCNC1CS(=O)(=O)CC1O.Cl
InChIKey: RONAARVSGLWAMD-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 223.29, ALogP -1.23, HBA 5, HBD 2, PSA 75.63, QED 0.57
Compound (SMILES): CCN1CCN(c2cc3c(cc2F)c(=O)c(S(=O)(=O)c2cc(C)cc(C)c2)cn3CC)CC1
InChIKey: CMBDLNKLNVGCBE-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 471.6, ALogP 3.75, HBA 6, HBD 0, PSA 62.62, QED 0.57
Compound (SMILES): Cc1cc2c3ccccc3ncn2n1
InChIKey: YAUVIWPNPVSOSX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 183.21, ALogP 2.19, HBA 3, HBD 0, PSA 30.19, QED 0.53
Compound (SMILES): Cc1nc2scc(-c3cccs3)c2c(=O)o1
InChIKey: DGPHFMOEGCZWOK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 249.32, ALogP 3.29, HBA 5, HBD 0, PSA 43.1, QED 0.66
Compound (SMILES): COc1ccc(C(=O)/C=C/c2cccs2)c(OC(=O)c2cccc([N+](=O)[O-])c2)c1
InChIKey: SKMLKIVGGXVKOB-CSKARUKUSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 409.42, ALogP 4.78, HBA 7, HBD 0, PSA 95.74, QED 0.14
Compound (SMILES): COc1ccc(NC(=O)NS(=O)(=O)c2ccc(C)cc2)c(OC)c1
InChIKey: DTFJCVKLBXSCLC-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 350.4, ALogP 2.52, HBA 5, HBD 2, PSA 93.73, QED 0.86
Compound (SMILES): Cc1cc2oc(=O)cc(-c3cc4ccccc4o3)c2cc1O
InChIKey: IDFQGQNYHLNGTB-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 292.29, ALogP 4.22, HBA 4, HBD 1, PSA 63.58, QED 0.53
Compound (SMILES): COc1ccc(C(C)(C)C)cc1NC(=O)COC(=O)c1cnc(C)cn1
InChIKey: MZVBIDNAIHUAQV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 357.41, ALogP 2.89, HBA 6, HBD 1, PSA 90.41, QED 0.83
Compound (SMILES): CCCc1nn2c(=O)cc(COc3ccc(/C=C(\C#N)C(=O)Nc4ccc(F)cc4)cc3)nc2s1
InChIKey: FZXVBFIFDFOEHK-SFQUDFHCSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 489.53, ALogP 4.37, HBA 8, HBD 1, PSA 109.38, QED 0.29
Compound (SMILES): CC1(C)CC(=O)C(=NNc2ccc(S(=O)(=O)N3CCOCC3)cc2)C(=O)C1
InChIKey: MXCXTHCYDLBJDN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 393.47, ALogP 1.43, HBA 7, HBD 1, PSA 105.14, QED 0.78
Compound (SMILES): C#CCOC(=O)Nc1ccc(OCC(F)(F)F)nc1
InChIKey: VPBIPJPHROZBRT-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 274.2, ALogP 2.2, HBA 4, HBD 1, PSA 60.45, QED 0.85
Compound (SMILES): CCOc1ccc(NC(=S)N(CCc2c(C)[nH]c3ccc(C)cc23)Cc2cccnc2)cc1
InChIKey: JSYCMOIVHWGRGP-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 458.63, ALogP 6.02, HBA 3, HBD 2, PSA 53.18, QED 0.32
Compound (SMILES): O=c1c(CCc2ccccc2)nc2cncnc2n1Cc1ccccc1
InChIKey: IHRJZWJNRJKNLS-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 342.4, ALogP 3.02, HBA 5, HBD 0, PSA 60.67, QED 0.56
Compound (SMILES): CCN(CCCCOC(=O)c1ccc(OC)c(OC)c1)C(C)Cc1ccc(OC)cc1.Cl
InChIKey: PLGQWYOULXPJRE-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 429.56, ALogP 4.6, HBA 6, HBD 0, PSA 57.23, QED 0.34
Compound (SMILES): Cc1cccc(-n2c(C)nc3c(cnn3-c3ccc(F)cc3)c2=O)c1
InChIKey: HLVDLVGLPFWWPS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 334.35, ALogP 3.33, HBA 5, HBD 0, PSA 52.71, QED 0.56
Compound (SMILES): CCc1ccccc1NC(=O)Cn1c(=O)n(CCCS(=O)(=O)C2CCCCC2)c(=O)c2ccccc21
InChIKey: AEWJOOBKLYSGNK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 511.64, ALogP 3.5, HBA 7, HBD 1, PSA 107.24, QED 0.47
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1cc(-c2ccco2)nc2ccccc12
InChIKey: JQXOHWFDAXWIEN-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 435.51, ALogP 4.31, HBA 5, HBD 1, PSA 92.51, QED 0.5
Compound (SMILES): Cc1cccc(NC(=O)C(=O)NCCc2sc(-c3ccccc3)nc2C)c1C
InChIKey: LBJHAEJEHLKFGU-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 393.51, ALogP 4.03, HBA 4, HBD 2, PSA 71.09, QED 0.64
Compound (SMILES): CCNC(=O)N1c2ccc(OCC)cc2C(C)=CC1(C)C
InChIKey: HRKGWPYFZAQHNA-UHFFFAOYSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 288.39, ALogP 3.82, HBA 2, HBD 1, PSA 41.57, QED 0.92
Compound (SMILES): CCCCn1c(CNC(=O)C23CC4CC(CC(C4)C2)C3)nnc1SCC(=O)Nc1ccccc1
InChIKey: JWIKGFLABQWEOW-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 481.67, ALogP 4.64, HBA 6, HBD 2, PSA 88.91, QED 0.48
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2cc(-c3nc4ccccc4o3)ccc2OC)cc1
InChIKey: YGMAGOXPANTAEX-NTEUORMPSA-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 400.43, ALogP 5.16, HBA 5, HBD 1, PSA 73.59, QED 0.45
Compound (SMILES): COC/C=C/C1=CC2=CC(=O)C(C)(OC(=O)c3ccc(Cl)nc3)C(=O)C2=CO1
InChIKey: KDPLDZJUXBXGBF-ONEGZZNKSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 401.8, ALogP 2.73, HBA 7, HBD 0, PSA 91.79, QED 0.43
Compound (SMILES): CCn1cc(CN2CCc3c([nH]c4ccccc34)C2c2ccc(F)c(OC)c2)c(C)n1
InChIKey: DPXMBHSCQSNZNF-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 418.52, ALogP 4.99, HBA 4, HBD 1, PSA 46.08, QED 0.5
Compound (SMILES): O=c1[nH]c(=O)n(CCOc2ccc(Cl)cc2)cc1Br
InChIKey: KEDMKBJCEYILDJ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 345.58, ALogP 2.03, HBA 4, HBD 1, PSA 64.09, QED 0.92
Compound (SMILES): COCCCN=C(S)Nc1c(C)cc(C)cc1C
InChIKey: DMZIGUJFNVPVCA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 266.41, ALogP 3.35, HBA 2, HBD 2, PSA 33.62, QED 0.37
Compound (SMILES): Cc1ccc(OCCn2c(C3CC(=O)N(Cc4ccccc4)C3)nc3ccccc32)cc1
InChIKey: CLWNZAUUNSQBRZ-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 425.53, ALogP 4.94, HBA 4, HBD 0, PSA 47.36, QED 0.42
Compound (SMILES): O=C(NCc1ccccc1)c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: FACXETSZKJMRGO-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 395.42, ALogP 5.08, HBA 5, HBD 1, PSA 81.16, QED 0.45
Compound (SMILES): COc1ccccc1CNC(=O)CN(Cc1ccc(Cl)cc1)S(C)(=O)=O
InChIKey: SZQJYJDTUKHQNX-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 396.9, ALogP 2.43, HBA 4, HBD 1, PSA 75.71, QED 0.74
Compound (SMILES): COc1ccc(S(=O)(=O)CCC(=O)Nc2c(C)cccc2C)cc1
InChIKey: JNJMNADMNLHORF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 347.44, ALogP 3.11, HBA 4, HBD 1, PSA 72.47, QED 0.87
Compound (SMILES): CCOc1ccccc1CNC(=O)c1ccc2c(c1)nc1n2CCC(C)C1
InChIKey: VJKYIUSZMTVFFW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 363.46, ALogP 3.95, HBA 4, HBD 1, PSA 56.15, QED 0.75