lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccc(N2C(=O)CC(Sc3n[nH]c(-c4ccccc4)n3)C2=O)cc1
InChIKey: FAPBEBGHEUXEOF-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 394.46, ALogP 3.29, HBA 6, HBD 1, PSA 88.18, QED 0.65
Compound (SMILES): COC(=O)[C@@H]1C[C@@H]2CC[C@@H](O)C[C@@H]2N1Cc1ccc(N2CCOCC2)cc1
InChIKey: GPQRNZJCZKBIBV-RNQOJCNYSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 374.48, ALogP 1.8, HBA 6, HBD 1, PSA 62.24, QED 0.81
Compound (SMILES): Cc1cccc(C)c1NC(=O)c1ccc(CN2CCc3ccccc3C2)cc1
InChIKey: JAIFWJBLUVTGTN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 370.5, ALogP 5.11, HBA 2, HBD 1, PSA 32.34, QED 0.69
Compound (SMILES): O=C1c2cccc3c([N+](=O)[O-])ccc(c23)C(=O)N1Cc1cccnc1
InChIKey: OLWCCEKHQIYEHU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 333.3, ALogP 2.94, HBA 5, HBD 0, PSA 93.41, QED 0.42
Compound (SMILES): CCCn1c(N)c(C(=O)CSc2nc(C)cs2)c(=O)[nH]c1=O
InChIKey: LYDAVIJQUKFNLJ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 340.43, ALogP 1.27, HBA 8, HBD 2, PSA 110.84, QED 0.6
Compound (SMILES): CCOC(=O)c1cc2c(s1)-c1c(C)cccc1OC2
InChIKey: UUENXUIAROVCJW-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 274.34, ALogP 3.79, HBA 4, HBD 0, PSA 35.53, QED 0.78
Compound (SMILES): CCOC(=O)C1CCN(Cc2ccc(Cl)c(Cl)c2)CC1
InChIKey: HNCYWRJFZQAHNE-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 316.23, ALogP 3.77, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): Cc1cc(=O)n(Cc2c(F)cccc2Cl)c2c1c(C)nn2-c1cccc(F)c1
InChIKey: ZGMMFMKYVYFGNO-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 399.83, ALogP 4.78, HBA 4, HBD 0, PSA 39.82, QED 0.5
Compound (SMILES): O=C(Nc1ccc2oc(-c3cccnc3)nc2c1)c1ccc([N+](=O)[O-])o1
InChIKey: LNOVJVCGPAKTTR-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 350.29, ALogP 3.64, HBA 7, HBD 1, PSA 124.3, QED 0.44
Compound (SMILES): O=C1C2CC=C(Cl)CC2C(=O)N1CCCCCCN1C(=O)C2CC=C(Cl)CC2C1=O
InChIKey: QUJWIDRMZCABQA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 453.37, ALogP 3.58, HBA 4, HBD 0, PSA 74.76, QED 0.44
Compound (SMILES): Cn1c(CCN2CCCC2)nc2cc(NS(=O)(=O)c3ccccc3)ccc21
InChIKey: VHWRNRAZZZBYNQ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 384.51, ALogP 3.01, HBA 5, HBD 1, PSA 67.23, QED 0.71
Compound (SMILES): CSc1ccc(CNC(=O)c2ccc(NC(=O)C3=CSCCO3)cc2)cc1
InChIKey: WWVKDWMVIWUIQB-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 400.53, ALogP 3.88, HBA 5, HBD 2, PSA 67.43, QED 0.72
Compound (SMILES): N#CCSC1=Nc2ccccc2C2=NC(CCC(=O)N3CCN(c4ccccc4)CC3)C(=O)N12
InChIKey: MHVVVUUHOWVVLK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 472.57, ALogP 3.03, HBA 7, HBD 0, PSA 92.37, QED 0.67
Compound (SMILES): O=C(O)C(=O)O.c1ccc(Cn2c(SCCN3CCOCC3)nnc2-c2cccnc2)cc1
InChIKey: BNPFZKXIMDYDSH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 381.51, ALogP 2.81, HBA 7, HBD 0, PSA 56.07, QED 0.59
Compound (SMILES): O=C(CON=C1c2ccccc2-c2ccccc21)NC12CC3CC(CC(C3)C1)C2
InChIKey: XEWIEMSMSDMQPO-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 386.5, ALogP 4.52, HBA 3, HBD 1, PSA 50.69, QED 0.67
Compound (SMILES): O=C(NCc1cccnc1)Nc1cccc(NC(=O)NCc2cccnc2)c1
InChIKey: XJHWNKRSCLSESM-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 376.42, ALogP 3.12, HBA 4, HBD 4, PSA 108.04, QED 0.53
Compound (SMILES): Cc1cc(C)n2nc(SCC(=O)c3ccc[nH]3)nc2n1
InChIKey: XXTZQUGIYRZIEU-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 287.35, ALogP 2.04, HBA 6, HBD 1, PSA 75.94, QED 0.59
Compound (SMILES): CC(CCc1ccccc1)NC(=O)c1ccc(NC(=O)c2cccc(Br)c2)cc1
InChIKey: QMRYHVCFLOCYFD-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 451.36, ALogP 5.45, HBA 2, HBD 2, PSA 58.2, QED 0.5
Compound (SMILES): C=CCNc1nc2ccccc2nc1NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: LQGJBOVUXDISQT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 374.85, ALogP 3.68, HBA 5, HBD 2, PSA 83.98, QED 0.64
Compound (SMILES): CN1/C(=C/C(=S)NC(=O)C2(C)CC2(Cl)Cl)C(C)(C)c2ccccc21
InChIKey: PWUVMNOALDAPDY-UKTHLTGXSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 383.34, ALogP 4.33, HBA 3, HBD 1, PSA 32.34, QED 0.47
Compound (SMILES): CCCn1c(CN(Cc2ccccc2)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: ULMHFADXHBTPDD-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 431.54, ALogP 3.05, HBA 7, HBD 0, PSA 65.06, QED 0.43
Compound (SMILES): C=CCn1c(=N)c(C#N)cc2c(=O)n3ccccc3nc21
InChIKey: DKZJPZKQJUDODY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 277.29, ALogP 1.19, HBA 6, HBD 1, PSA 86.94, QED 0.56
Compound (SMILES): Cc1ccsc1-c1nc(CSCC(=O)NCCN2CCCC2)c(C)o1
InChIKey: PMECRNQQXDZPNG-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 379.55, ALogP 3.47, HBA 6, HBD 1, PSA 58.37, QED 0.76
Compound (SMILES): CC(C)(C)c1cc(Cc2ccccc2)[nH]n1
InChIKey: WQKMACGRTRICNN-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 214.31, ALogP 3.3, HBA 1, HBD 1, PSA 28.68, QED 0.82
Compound (SMILES): Cc1ccc(NC(=O)CC2CCCC2)c(Br)c1
InChIKey: NVTDKDSJNZSVEW-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 296.21, ALogP 4.28, HBA 1, HBD 1, PSA 29.1, QED 0.89
Compound (SMILES): CN1CCc2nc(SCCOc3ccccc3)c(C#N)cc2C1
InChIKey: PVINTFPXPQAQMT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 325.44, ALogP 3.11, HBA 5, HBD 0, PSA 49.15, QED 0.62
Compound (SMILES): Cn1c(=O)oc2cc(S(=O)(=O)Nc3ccc(Cl)cc3F)ccc21
InChIKey: BGDONTPSABMVGC-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 356.76, ALogP 2.72, HBA 5, HBD 1, PSA 81.31, QED 0.78
Compound (SMILES): CCC1C(=O)C(C)(C)C(=O)OC1c1ccc([N+](=O)[O-])cc1
InChIKey: LCBGEFYZUIYPGO-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 291.3, ALogP 2.81, HBA 5, HBD 0, PSA 86.51, QED 0.37
Compound (SMILES): COc1ccc(NC(=O)Cn2nnc(-c3ccccc3F)n2)cc1
InChIKey: FFDGPPFIPSZEKY-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 327.32, ALogP 2.13, HBA 6, HBD 1, PSA 81.93, QED 0.78
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)Nc2c(C)nc(O)nc2O)c(C)c1
InChIKey: USKRVESFNVOJCI-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 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 323.37, ALogP 1.92, HBA 6, HBD 3, PSA 112.41, QED 0.8
Compound (SMILES): CC1CCC(C(C)C)C(OC(=O)C[n+]2cc(-c3ccc(Cl)cc3)n3c2CCC3)C1.[Cl-]
InChIKey: GZWNOUILTMAMAB-UHFFFAOYSA-M
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 415.99, ALogP 5.05, HBA 3, HBD 0, PSA 35.11, QED 0.51
Compound (SMILES): O=C(N=Nc1c(O)[nH]c2ccc(Cl)cc12)c1cc(-c2cccs2)nc2ccccc12
InChIKey: RSSGUWDFLYKHQB-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 432.89, ALogP 6.73, HBA 5, HBD 2, PSA 90.7, QED 0.31
Compound (SMILES): CCCCCC(=O)Nc1ccc(Cl)cn1
InChIKey: CVCIZTGVZDVLFD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 226.71, ALogP 3.25, HBA 2, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): Cn1c(-c2sc(=S)n(-c3ccccc3)c2N)nc2ccccc21
InChIKey: DPEBERJKOZUHJO-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 338.46, ALogP 4.4, HBA 6, HBD 1, PSA 48.77, QED 0.55
Compound (SMILES): CC(=O)N1CCN(c2ncnc3sc(-c4ccccc4)cc23)CC1
InChIKey: OTILGEOHPLURFM-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 338.44, ALogP 3.03, HBA 5, HBD 0, PSA 49.33, QED 0.72
Compound (SMILES): O=C(NCC1CCCO1)c1ccccc1NC(=O)c1cccc2ccccc12
InChIKey: LXRDJNPQCXSVOL-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 374.44, ALogP 4, HBA 3, HBD 2, PSA 67.43, QED 0.71
Compound (SMILES): O=C(CCCn1c(=O)[nH]c2cc(Cl)ccc2c1=O)NCCCN1CCN(c2ccc(F)cc2)CC1
InChIKey: QSQLEPUMAXISPJ-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 501.99, ALogP 2.59, HBA 6, HBD 2, PSA 90.44, QED 0.44
Compound (SMILES): CCCCOc1ccc(C(=O)NCCc2csc(-c3cccc(F)c3)n2)cc1
InChIKey: KCNHJRXHIGMKRC-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 398.5, ALogP 5.1, HBA 4, HBD 1, PSA 51.22, QED 0.51
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CC2C(=O)N(c3cccc(OC)c3)C(=O)N2Cc2ccc(OC)cc2)cc1
InChIKey: ZQSXHXWWAPMJDB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 531.57, ALogP 4.25, HBA 7, HBD 1, PSA 114.48, QED 0.31
Compound (SMILES): C=COC(=O)CSc1snc(SCC(=O)OC)c1C#N
InChIKey: LPYPBNDLZWQTLT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 330.41, ALogP 2.06, HBA 9, HBD 0, PSA 89.28, QED 0.43
Compound (SMILES): CCCn1nnnc1SCC(=O)c1ccc2c(c1)OCCO2
InChIKey: HQRGXNLWCBQAIW-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 320.37, ALogP 1.83, HBA 8, HBD 0, PSA 79.13, QED 0.59
Compound (SMILES): C=C1CCC2C(CC2(C)C)C(=O)CCC1O
InChIKey: BSFUDCIRZBAPDS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 222.33, ALogP 2.71, HBA 2, HBD 1, PSA 37.3, QED 0.64
Compound (SMILES): O=C1CN(c2nc(-c3cccnc3)nc3sc4c(c23)CCCC4)CCN1
InChIKey: MWZLSFBFOCNQAE-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 365.46, ALogP 2.57, HBA 6, HBD 1, PSA 71.01, QED 0.76
Compound (SMILES): O=C1OCc2cc(-n3cccc3)ccc21
InChIKey: HUMLXXZVIXMUHE-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 199.21, ALogP 2.15, HBA 3, HBD 0, PSA 31.23, QED 0.66
Compound (SMILES): Cn1nc(C(C)(C)C)cc1C(=O)NCc1ccc2c(c1)OCO2
InChIKey: LQTBOIYOCZXDKT-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 315.37, ALogP 2.38, HBA 5, HBD 1, PSA 65.38, QED 0.94
Compound (SMILES): CCOC(=O)c1c(N=C(S)Nc2ccc(F)cc2)sc2c1CCC2
InChIKey: NLRYUTAQBUMKMQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 364.47, ALogP 4.58, HBA 4, HBD 2, PSA 50.69, QED 0.36
Compound (SMILES): CCCCSc1nnc2c(n1)OC(c1ccc(Br)s1)N(C(C)=O)c1ccccc1-2
InChIKey: QTRDKWXQSGZFCA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 491.44, ALogP 5.7, HBA 7, HBD 0, PSA 68.21, QED 0.34
Compound (SMILES): CCOc1cccc(NC(=O)/C(C#N)=C\c2cn(CC(=O)O)c3ccccc23)c1
InChIKey: AVFLHMGAGZICDR-GDNBJRDFSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 389.41, ALogP 3.67, HBA 5, HBD 2, PSA 104.35, QED 0.47
Compound (SMILES): Cn1c2c(c(=O)n(C)c1=O)C(C(F)(F)F)(C(F)(F)F)NC(CCC1CCCCC1)=N2
InChIKey: VLWMUSJPPDIPPS-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 440.39, ALogP 3.4, HBA 6, HBD 1, PSA 68.39, QED 0.73
Compound (SMILES): CCCC(=O)Nc1cccc(-c2cn3ccsc3n2)c1
InChIKey: GSAMIDYKOPEHCV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 285.37, ALogP 3.8, HBA 4, HBD 1, PSA 46.4, QED 0.79
Compound (SMILES): Cc1ccccc1OC(C)c1nc(-c2ccccc2)no1
InChIKey: WJGZMDUXVBONMU-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 280.33, ALogP 4.19, HBA 4, HBD 0, PSA 48.15, QED 0.72
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)cc1
InChIKey: DXCJOXNOVCHPFL-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 462.52, ALogP 3.1, HBA 4, HBD 0, PSA 74.76, QED 0.7
Compound (SMILES): Cc1ccc(NC(=O)CCCc2c[nH]c3ccccc23)nc1
InChIKey: MSWDFFNDPUHJAL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 293.37, ALogP 3.83, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): O=C(COC(=O)C12CC3CC(CC(C3)C1)C2)Nc1ccc(N2CCOCC2)cc1
InChIKey: AUOKFTXTXUWHOX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 398.5, ALogP 3.22, HBA 5, HBD 1, PSA 67.87, QED 0.77
Compound (SMILES): O=C(Nc1ccc(F)cc1)C(c1ccccc1)N1CCN(C(=O)c2ccccc2)CC1
InChIKey: PABQHHBQMICVHC-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Late stage counterscreen results from the probe development effort to identify STAT1 inhibitors: luminescence-based cell-based dose response assay for STAT3 inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 920 (Primary screen (STAT1, 1X%INH)), 1310 (Counterscreen (STAT3, 3X%INH)), 1263 (Confirmation screen (STAT1, 3X%INH)), 862 (Primary screen (STAT3, 1X%INH)), 1303 (Counterscreen (NF-kappaB, 3X%INH)), 1803 (Summary (STAT1 inhibitors)), 1411 (Dose Response counterscreen (STAT1, 3XIC50)), 1396 (Dose Response (STAT3, 3XIC50))]
Measurement: IC50 > 55690 nM (pChEMBL 4.254000186920166)
Descriptors: MW 417.48, ALogP 3.96, HBA 3, HBD 1, PSA 52.65, QED 0.68
Compound (SMILES): COc1ccccc1/C=C/c1nc(C#N)c(N2CCCCC2)o1
InChIKey: QAFJMUJCDIMTMX-MDZDMXLPSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 309.37, ALogP 3.72, HBA 5, HBD 0, PSA 62.29, QED 0.86
Compound (SMILES): COc1cccc(/C=C/C(=O)OCC(=O)NCC2CCCO2)c1OC
InChIKey: DOQGSKQBJRAROE-CMDGGOBGSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 349.38, ALogP 1.56, HBA 6, HBD 1, PSA 83.09, QED 0.57
Compound (SMILES): N#CC1=C2SCN(c3ccccc3)CN2C(=O)CC1c1cccs1
InChIKey: MQCAXPORVOCTBZ-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 353.47, ALogP 3.97, HBA 5, HBD 0, PSA 47.34, QED 0.82
Compound (SMILES): O=c1c(-c2ccccc2)c(O)cc(-c2ccncc2)n1-c1ccc(Cl)cc1
InChIKey: LNDLFEPLTJMVHT-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 374.83, ALogP 4.93, HBA 4, HBD 1, PSA 55.12, QED 0.55
Compound (SMILES): O=C(COc1ccc(-n2cnnn2)cc1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: FMYMSRICYKDBAK-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 382.4, ALogP 1.53, HBA 7, HBD 0, PSA 76.38, QED 0.67
Compound (SMILES): CCN1C(=O)/C(=C/c2ccc3c(c2)CCN3CCCCl)C(=O)NC1=S
InChIKey: HPSFTRGEUOVXOV-SDNWHVSQSA-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 377.9, ALogP 2.32, HBA 4, HBD 1, PSA 52.65, QED 0.37
Compound (SMILES): CC(NC(=O)c1ccccc1Br)c1ccc2c(c1)CCCC2
InChIKey: PPJKVBQGIMJYBO-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 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 358.28, ALogP 4.82, HBA 1, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C(=O)CSc2nccc(C)n2)c1C
InChIKey: VMFNCJFMUKBMAO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 333.41, ALogP 2.88, HBA 6, HBD 1, PSA 84.94, QED 0.38
Compound (SMILES): COC(=O)COc1ccc(C(C2C(=O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)cc1
InChIKey: CXEIWWXPQRZSBH-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 456.54, ALogP 3.47, HBA 7, HBD 0, PSA 103.81, QED 0.48
Compound (SMILES): O=C(Nc1ccc2[nH]c(-c3cccs3)nc2c1)c1ccco1
InChIKey: LMQKIWHZTIQKJA-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 309.35, ALogP 4.14, HBA 4, HBD 2, PSA 70.92, QED 0.6
Compound (SMILES): Cc1ccc(CN(C(=O)c2ccccc2[N+](=O)[O-])C2CCS(=O)(=O)C2)o1
InChIKey: HPOQHZFVBPZXGU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 378.41, ALogP 2.33, HBA 6, HBD 0, PSA 110.73, QED 0.58
Compound (SMILES): Cc1onc(NC(=O)c2ccc([N+](=O)[O-])o2)c1Br
InChIKey: ADOWXLLBBLZSCS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 316.07, ALogP 2.5, HBA 6, HBD 1, PSA 111.41, QED 0.69
Compound (SMILES): CN1CCN(c2ncncc2-c2ccoc2)CC1
InChIKey: BEZLZANCGQODDU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 244.3, ALogP 1.49, HBA 5, HBD 0, PSA 45.4, QED 0.8
Compound (SMILES): NC(=O)c1nn(-c2ccccc2)nc1N
InChIKey: LLMDNAOXHXCIOB-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 203.21, ALogP -0.05, HBA 5, HBD 2, PSA 99.82, QED 0.71
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)N2CCC(CN3CCCCCC3)CC2)c1
InChIKey: VDPQYGDBAOXVLD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 387.52, ALogP 3.98, HBA 4, HBD 1, PSA 61.88, QED 0.78
Compound (SMILES): c1ccc(Cc2nn3c(C4COc5ccccc5O4)nnc3s2)cc1
InChIKey: AZNGYUYOTANWBJ-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 350.4, ALogP 3.29, HBA 7, HBD 0, PSA 61.54, QED 0.57
Compound (SMILES): CCOP(C)(=S)SCC(=O)NC(C)C(=O)O
InChIKey: AEKMYNBLUOOBNJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 285.33, ALogP 1.28, HBA 5, HBD 2, PSA 75.63, QED 0.69
Compound (SMILES): CN(C(=O)CSC1=Nc2ccccc2C2=NC(c3ccccc3)C(=O)N12)C1CCCCC1
InChIKey: IOZDANKKISHPMB-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 446.58, ALogP 4.54, HBA 5, HBD 0, PSA 65.34, QED 0.69
Compound (SMILES): C#CCN1C(=O)C2(C(C#N)=C(N)OC(C)=C2C(=O)OCc2ccccc2)c2ccccc21
InChIKey: LKTWHQLGBLDGCK-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 425.44, ALogP 2.65, HBA 6, HBD 1, PSA 105.65, QED 0.6
Compound (SMILES): Cc1nnc(N(CCC#N)CCC#N)s1
InChIKey: BXWSDDLEGCHFGX-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 221.29, ALogP 1.48, HBA 6, HBD 0, PSA 76.6, QED 0.75
Compound (SMILES): O=C(NCCNc1ccc([N+](=O)[O-])cc1C(F)(F)F)c1cccc(F)c1
InChIKey: OTBJFCLEOZKIOJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 371.29, ALogP 3.59, HBA 4, HBD 2, PSA 84.27, QED 0.35
Compound (SMILES): CCc1nnc2n1N=C(c1ccc(-c3ccc(Cl)cc3Cl)o1)CS2
InChIKey: RNKKYLUKZMDNLQ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 379.27, ALogP 4.77, HBA 6, HBD 0, PSA 56.21, QED 0.66
Compound (SMILES): CCCc1n[nH]c2c1C1(C(=O)N(Cc3ccccc3)c3ccccc31)C(C(=O)OC)=C(N)O2
InChIKey: HGLIYONCBSFZTF-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 444.49, ALogP 2.93, HBA 6, HBD 2, PSA 110.54, QED 0.59
Compound (SMILES): CCOc1ccc(-c2[nH]nc(C)c2Oc2ccc(OC)cc2)c(O)c1
InChIKey: RLECCWRYKOQKCK-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 340.38, ALogP 4.29, HBA 5, HBD 2, PSA 76.6, QED 0.7
Compound (SMILES): COc1ccc(C(=S)N2CCOCC2)cc1OC(=O)c1ccc(C)cc1
InChIKey: KPSWGXUZZQTTQL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 371.46, ALogP 3.23, HBA 5, HBD 0, PSA 48, QED 0.47
Compound (SMILES): O=c1c(S(=O)(=O)c2ccc(Cl)cc2)cn(Cc2ccc(F)cc2)c2ccc(F)cc12
InChIKey: RPHARLQSEQIZBG-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 445.87, ALogP 4.81, HBA 4, HBD 0, PSA 56.14, QED 0.45
Compound (SMILES): Clc1ccc2c(c1)c1ccccc1n2CN1CCOCC1
InChIKey: HQIBBCCIYYTFRJ-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 300.79, ALogP 3.74, HBA 3, HBD 0, PSA 17.4, QED 0.72
Compound (SMILES): CC(=O)N(C(C)=O)N1C(=O)c2cccc3c(N4CCOCC4)ccc(c23)C1=O
InChIKey: WLXMYYHJRQZGGF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 381.39, ALogP 1.58, HBA 6, HBD 0, PSA 87.23, QED 0.73
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(=O)CCC(=O)Nc2ccc3nc(N4CCC(C)CC4)cc(C)c3c2)CC1
InChIKey: QJMYORVIDABGHE-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 548.13, ALogP 5.81, HBA 5, HBD 1, PSA 68.78, QED 0.42
Compound (SMILES): O=C1CCC(NC(=O)c2ccccc2)C(=O)N1
InChIKey: QDCDITVKCKBZTO-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to human CRBN TBD assessed as inhibition constant using BODIPY-uracil as substrate by MST assay
Measurement: Ki = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 232.24, ALogP 0.22, HBA 3, HBD 2, PSA 75.27, QED 0.72
Compound (SMILES): O=C(NCc1ccco1)C(Cc1ccccc1)N1C(=O)C2C3C=CC(C3)C2C1=O
InChIKey: VWNCTUPXYXYUEH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 390.44, ALogP 2.31, HBA 4, HBD 1, PSA 79.62, QED 0.61
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)OCCSS(=O)(=O)[O-].[Na+]
InChIKey: SECWUMNUGHEIEA-UHFFFAOYSA-M
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 344.41, ALogP 1.97, HBA 5, HBD 3, PSA 108.49, QED 0.4
Compound (SMILES): COc1cccc(OC(=O)CSc2nnc(-c3ccccc3Br)o2)c1
InChIKey: ZVYXCLJGAORGDZ-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 421.27, ALogP 4.21, HBA 7, HBD 0, PSA 74.45, QED 0.34
Compound (SMILES): CCC(C)Nc1nc(SC(C(C)=O)C(C)=O)nc(N(C)C)n1
InChIKey: DZZLXZPUNIGXKM-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 325.44, ALogP 1.79, HBA 8, HBD 1, PSA 88.08, QED 0.57
Compound (SMILES): Cn1c(Cn2c(=O)sc3ccccc32)nnc1SCC(N)=O
InChIKey: UVMKTJOAOMTUJA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 335.41, ALogP 0.82, HBA 8, HBD 1, PSA 95.8, QED 0.7
Compound (SMILES): CC(=O)N1CCc2cc(S(=O)(=O)NCCC(=O)Nc3cc(C)cc(C)c3)ccc21
InChIKey: KRNIUELAXUPWNT-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 415.52, ALogP 2.52, HBA 4, HBD 2, PSA 95.58, QED 0.76