lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): ClC1=C(Cl)C(Cl)=C(Cl)C1=C/C=C/c1ccccc1
InChIKey: RKERNVBCOIOPFR-QPJJXVBHSA-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 318.03, ALogP 6.02, HBA 0, HBD 0, PSA 0, QED 0.63
Compound (SMILES): COc1cccc(-n2c(=O)[nH]cc(C(=O)Nc3ccc4c(c3)OCCO4)c2=O)c1
InChIKey: ZLCSMMHXNOYSDE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 395.37, ALogP 1.56, HBA 7, HBD 2, PSA 111.65, QED 0.69
Compound (SMILES): C#CCSc1nccc(-c2nn(-c3ccc(C)cc3)ccc2=O)n1
InChIKey: NGQKVRMZOGAQOP-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 334.4, ALogP 2.72, HBA 6, HBD 0, PSA 60.67, QED 0.42
Compound (SMILES): O=C(O)CN1C(=O)SC(Nc2ccc(Cl)cc2)C1=O
InChIKey: UBFLNEIKRUVVTP-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 300.72, ALogP 1.86, HBA 5, HBD 2, PSA 86.71, QED 0.88
Compound (SMILES): CC(C)NC(=O)NC(=O)COC(=O)c1ccc(F)cc1F
InChIKey: WMHPZOCKZXSHOP-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 300.26, ALogP 1.36, HBA 4, HBD 2, PSA 84.5, QED 0.82
Compound (SMILES): COC(=O)c1cc(NC(=O)CC2C(=O)NCCN2C(=O)c2ccccc2)cc(C(=O)OC)c1
InChIKey: DXZCEUADEZEFOT-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 453.45, ALogP 1.23, HBA 7, HBD 2, PSA 131.11, QED 0.63
Compound (SMILES): O=C(NN1C(=O)c2ccc(-c3ccc4c(c3)C(=O)N(NC(=O)c3cccnc3)C4=O)cc2C1=O)c1cccnc1
InChIKey: DJARWVMFDRRERI-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 532.47, ALogP 2.03, HBA 8, HBD 2, PSA 158.74, QED 0.37
Compound (SMILES): CCOc1ccc(/C=C2\SC(=S)N(NS(=O)(=O)c3ccccc3)C2=O)cc1OC
InChIKey: BVLARPITRQMIEZ-ATVHPVEESA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  71200 nM (pChEMBL 4.1479997634887695)
Descriptors: MW 450.56, ALogP 3.19, HBA 7, HBD 1, PSA 84.94, QED 0.51
Compound (SMILES): c1cncc(-c2noc(CC3CCCCC3)n2)c1
InChIKey: PAFZRZOCMMNINY-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 243.31, ALogP 3.25, HBA 4, HBD 0, PSA 51.81, QED 0.83
Compound (SMILES): Cc1cc(C(=O)NNC(=O)/C=C/c2ccccc2Cl)c(C)o1
InChIKey: AERHQEMILFBYIC-BQYQJAHWSA-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 318.76, ALogP 3.02, HBA 3, HBD 2, PSA 71.34, QED 0.67
Compound (SMILES): CC(C)CCNc1nc(N)c([N+](=O)[O-])c(N2CCCCCC2)n1
InChIKey: XACMCRDOIWGKAT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 322.41, ALogP 2.81, HBA 7, HBD 2, PSA 110.21, QED 0.61
Compound (SMILES): C=C(Br)Cn1c(CC(C)C)nc2ccccc21
InChIKey: WBCDCCCAKSEIBJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 293.21, ALogP 4.14, HBA 2, HBD 0, PSA 17.82, QED 0.83
Compound (SMILES): CC1CCC2(CC1)C(=Nc1cccc(Cl)c1)N=C(S)N2CC#N
InChIKey: ANFJHWXPFQOHQT-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 346.89, ALogP 4.44, HBA 3, HBD 1, PSA 51.75, QED 0.64
Compound (SMILES): CCN1CCN(C(=O)c2ccccc2N(Cc2ccccc2)S(C)(=O)=O)CC1
InChIKey: HJPWBUMVCQDWDK-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 401.53, ALogP 2.43, HBA 4, HBD 0, PSA 60.93, QED 0.75
Compound (SMILES): COc1cc2c(cc1NC(=O)COC(=O)C(CCSC)NC(=O)c1ccccc1Cl)oc1ccccc12
InChIKey: DDDZREKVVUYYAB-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 541.03, ALogP 5.28, HBA 7, HBD 2, PSA 106.87, QED 0.26
Compound (SMILES): CCCSc1nnc(C)c(/C=C/Nc2ccc(F)cc2)n1
InChIKey: AKEBCIZZGFGLMC-CMDGGOBGSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 304.39, ALogP 3.9, HBA 5, HBD 1, PSA 50.7, QED 0.82
Compound (SMILES): CCCOc1ccc(NC(=O)c2cc3cc(C)ccc3[nH]2)cc1
InChIKey: OUVALDHXOHEJGF-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 308.38, ALogP 4.52, HBA 2, HBD 2, PSA 54.12, QED 0.73
Compound (SMILES): COc1ccc(/C=C/C(=O)O)cc1COc1ccccc1C
InChIKey: FOMRZDQEPYLFFG-CSKARUKUSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 298.34, ALogP 3.68, HBA 3, HBD 1, PSA 55.76, QED 0.83
Compound (SMILES): COc1ccc(/C=C/C(=O)OCC(=O)NC(=O)NC(C)(C)C)cc1
InChIKey: LQJXNBVAJVYVSI-JXMROGBWSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 334.37, ALogP 1.88, HBA 5, HBD 2, PSA 93.73, QED 0.63
Compound (SMILES): COc1ccc(N2CCN(Cc3cc4c(cc3O)CCC4)CC2)cc1
InChIKey: DQCQUKZQVRZXPQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 338.45, ALogP 3.21, HBA 4, HBD 1, PSA 35.94, QED 0.93
Compound (SMILES): CN1C(=O)CSc2ccc(NC(=O)N3CCN(c4ccccn4)CC3)cc21
InChIKey: QKSJEFDBYRNZMX-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 383.48, ALogP 2.5, HBA 5, HBD 1, PSA 68.78, QED 0.86
Compound (SMILES): Cc1ccc(NC(=O)C2C3CC4OC(=O)C2C4C3)cc1Cl
InChIKey: DBAPOUONWZJLLU-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 305.76, ALogP 2.78, HBA 3, HBD 1, PSA 55.4, QED 0.85
Compound (SMILES): COC(=O)c1ccc(NC(=S)N2CCN(Cc3ccccc3OC)CC2)cc1
InChIKey: HVAPCVPYPGMTRT-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 399.52, ALogP 3, HBA 5, HBD 1, PSA 54.04, QED 0.61
Compound (SMILES): CCc1cc(=O)oc2c(C)c(O)c(CN(C)C)cc12
InChIKey: RARZFUFPUFBUEE-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 261.32, ALogP 2.43, HBA 4, HBD 1, PSA 53.68, QED 0.86
Compound (SMILES): CC(C)(C)OC(=O)N1CCC[C@H]1c1nnc(SCc2ccc(Cl)cc2Cl)o1
InChIKey: JDZKHMFWSIVDHP-AWEZNQCLSA-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 430.36, ALogP 5.74, HBA 6, HBD 0, PSA 68.46, QED 0.58
Compound (SMILES): Cc1ccc2nc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)sc2c1.Cl
InChIKey: KCBOUHQOBPIIQM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 548.73, ALogP 4.95, HBA 6, HBD 0, PSA 73.82, QED 0.31
Compound (SMILES): COc1ccc(C2NC(=O)c3ccccc3O2)c(OC)c1OC
InChIKey: VWABRPAMTFPUBM-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 315.33, ALogP 2.53, HBA 5, HBD 1, PSA 66.02, QED 0.94
Compound (SMILES): COc1cc2c(C(=O)N3CCN(C)CC3)c(C)n(-c3ccccc3)c2cc1Br
InChIKey: GPHCWIIXKAALBS-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 442.36, ALogP 4.1, HBA 4, HBD 0, PSA 37.71, QED 0.61
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccco3)CC2)cc1
InChIKey: HMDPKCCHZQHHOY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 392.48, ALogP 2.4, HBA 5, HBD 1, PSA 88.85, QED 0.78
Compound (SMILES): Cc1ccc(CNCCCSc2nc(C)cc(C)n2)cc1.Cl
InChIKey: OOGASYRDPUVTKA-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 301.46, ALogP 3.67, HBA 4, HBD 1, PSA 37.81, QED 0.48
Compound (SMILES): O=C1c2ccccc2CN1CCNC(=S)NC1CCCCC1
InChIKey: CDYXOBCAZOYMKG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 317.46, ALogP 2.44, HBA 2, HBD 2, PSA 44.37, QED 0.84
Compound (SMILES): Cc1n[nH]c(O)c1C(c1c(C)n[nH]c1O)c1cn(Cc2ccc(Cl)c(Cl)c2)c2ccccc12
InChIKey: BFNOZDAIYYYRGE-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 482.37, ALogP 5.65, HBA 5, HBD 4, PSA 102.75, QED 0.26
Compound (SMILES): CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)NCc2cccnc2)cc1
InChIKey: VXSRCVQPESTDOC-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 395.48, ALogP 2.98, HBA 4, HBD 1, PSA 79.37, QED 0.67
Compound (SMILES): O=C(O)c1cccc(-n2cccc2/C=C/[N+](=O)[O-])c1
InChIKey: CYNCWVWKWZDOOE-SOFGYWHQSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 258.23, ALogP 2.42, HBA 4, HBD 1, PSA 85.37, QED 0.67
Compound (SMILES): Cc1nc2ccc3nc(NC(=O)C4COc5ccccc5O4)sc3c2s1
InChIKey: JWOVQAXAQISGEQ-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 383.45, ALogP 3.99, HBA 7, HBD 1, PSA 73.34, QED 0.57
Compound (SMILES): O=C1CSC(c2ccc(Cl)cc2)N1C1CCCCC1
InChIKey: NHCMLVSPHCXULO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 295.84, ALogP 4.25, HBA 2, HBD 0, PSA 20.31, QED 0.81
Compound (SMILES): CCN(CC)CCN(C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)c1nc2cc3c(cc2s1)OCO3.Cl
InChIKey: HTLUSXUGKAKEAU-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 544.7, ALogP 4.19, HBA 8, HBD 0, PSA 92.28, QED 0.4
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)NCc2ccccc2)cc1
InChIKey: RWYJNVFPDNEYTI-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 298.34, ALogP 3.19, HBA 3, HBD 2, PSA 67.43, QED 0.83
Compound (SMILES): O=C(Nc1nnc(SCc2ccc(F)cc2)s1)c1ccccn1
InChIKey: UUAUWASBALYUFD-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 346.41, ALogP 3.62, HBA 6, HBD 1, PSA 67.77, QED 0.56
Compound (SMILES): Cc1ccc(NC(NC(=O)c2cccs2)C(Cl)(Cl)Cl)cc1C
InChIKey: PHUNHSXROCDOLH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 377.72, ALogP 4.9, HBA 3, HBD 2, PSA 41.13, QED 0.59
Compound (SMILES): COc1ccccc1/C=C1\SC(=O)N(CCC(=O)NNC(=O)c2ccccc2Cl)C1=O
InChIKey: WMCUTWXBQLZYQB-ATVHPVEESA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 459.91, ALogP 3.24, HBA 6, HBD 2, PSA 104.81, QED 0.51
Compound (SMILES): COc1cccc(-c2nc(CS(=O)(=O)CC(=O)NCc3ccccc3OC)c(C)o2)c1
InChIKey: LFVCBJWVDBDXMU-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 444.51, ALogP 2.9, HBA 7, HBD 1, PSA 107.73, QED 0.54
Compound (SMILES): CN(C)c1ccc(C(O)P(=O)(OC2CCCCC2)OC2CCCCC2)cc1
InChIKey: BJUMEVUJYVPYFR-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 395.48, ALogP 5.64, HBA 5, HBD 1, PSA 59, QED 0.61
Compound (SMILES): CCOc1ccc(NS(=O)(=O)c2ccc(NS(C)(=O)=O)cc2)cc1
InChIKey: PAMZHYMHZVHDHC-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 370.45, ALogP 2.26, HBA 5, HBD 2, PSA 101.57, QED 0.78
Compound (SMILES): O=C(O)C1Cc2c([nH]c3ccccc23)C(c2ccc3c(c2)OCO3)N1
InChIKey: MDXJJOKTGDJRNN-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 336.35, ALogP 2.58, HBA 4, HBD 3, PSA 83.58, QED 0.67
Compound (SMILES): CNc1ncc(C(=O)C(C)(C)C)s1
InChIKey: STSIKNWGXHKMRF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 198.29, ALogP 2.41, HBA 4, HBD 1, PSA 41.99, QED 0.74
Compound (SMILES): Cc1ccccc1NC(=O)CN1C(=O)C2C3CC(C(Br)C3Br)C2C1=O
InChIKey: GDYYNPPSNRQWIC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 470.16, ALogP 2.71, HBA 3, HBD 1, PSA 66.48, QED 0.55
Compound (SMILES): CCN(CC)C(=O)CSc1nc(C)cc(C)c1C#N
InChIKey: PKPCZCWPPKZETC-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 277.39, ALogP 2.53, HBA 4, HBD 0, PSA 56.99, QED 0.78
Compound (SMILES): COc1ccc(C2CC3(CC(C)(C)N=C(SC)N3)Oc3cc(O)cc(C)c32)cc1.I
InChIKey: ZLJGGCNGCSPPSN-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 412.56, ALogP 4.81, HBA 6, HBD 2, PSA 63.08, QED 0.74
Compound (SMILES): COc1ccc(-n2c(COc3cccc4ccccc34)nnc2SCC(=O)NCc2ccco2)cc1
InChIKey: DDOQJGWQUBNRFI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 500.58, ALogP 5.01, HBA 8, HBD 1, PSA 91.41, QED 0.27
Compound (SMILES): CCOC(=O)C1CCN(/C=C2/C(=O)NC(=O)N(Cc3ccco3)C2=O)CC1
InChIKey: JJZKDKYUXKPIGW-KAMYIIQDSA-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 375.38, ALogP 1.02, HBA 7, HBD 1, PSA 109.16, QED 0.46
Compound (SMILES): Cc1cc(C)c(C(=O)COC(=O)c2ccc([N+](=O)[O-])o2)cc1C
InChIKey: QPOXZNROHDZDPC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 317.3, ALogP 3.15, HBA 6, HBD 0, PSA 99.65, QED 0.36
Compound (SMILES): COc1ccccc1C1CC(c2c(O)nc3ccc(Cl)cc3c2-c2ccccc2)=NN1S(C)(=O)=O
InChIKey: HMQDJIYNQXROAK-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 508, ALogP 5.38, HBA 6, HBD 1, PSA 92.09, QED 0.39
Compound (SMILES): CC1(C)Cc2nc3oc4c(=O)n(CC(=O)Nc5ccc(Cl)cc5)cnc4c3cc2CO1
InChIKey: IUFHHTQPUSXQBT-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 438.87, ALogP 3.68, HBA 7, HBD 1, PSA 99.25, QED 0.52
Compound (SMILES): Cc1cc(Cl)ccc1NNC(=O)c1cccs1
InChIKey: OPBJPFYGPTWHOJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 266.75, ALogP 3.47, HBA 3, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): COc1ccccc1OCc1ccc(C(=O)NN)cc1
InChIKey: LZQWXZYLGVCOMB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 272.3, ALogP 1.88, HBA 4, HBD 2, PSA 73.58, QED 0.49
Compound (SMILES): O=C1CCC(=O)N1OCCCOc1ccc2c(c1)CCC2
InChIKey: URLDYUBMKLZSHS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 289.33, ALogP 2.02, HBA 4, HBD 0, PSA 55.84, QED 0.59
Compound (SMILES): COc1ccc(Cn2c(CCC(=O)Nc3ccc(CC#N)cc3)nc3cccnc32)cc1
InChIKey: DCCOTQBSMQHMLU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 425.49, ALogP 4.13, HBA 6, HBD 1, PSA 92.83, QED 0.46
Compound (SMILES): CCC1=NN2C(=N)/C(=C/c3cc(C)n(Cc4ccccc4)c3C)C(=O)N=C2S1
InChIKey: DZQFQCCIVDUHLZ-ZJNHSXOMSA-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 391.5, ALogP 4.18, HBA 5, HBD 1, PSA 73.81, QED 0.79
Compound (SMILES): CCCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)NC1=S
InChIKey: RURFWHSQOKQUIO-POHAHGRESA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 290.34, ALogP 1.88, HBA 4, HBD 1, PSA 50.8, QED 0.68
Compound (SMILES): O=C(CCCCCNC(=O)c1ccccc1Br)N=Nc1c(O)[nH]c2ccccc12
InChIKey: OCGQFULLLOHETK-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 457.33, ALogP 5.24, HBA 4, HBD 3, PSA 106.91, QED 0.32
Compound (SMILES): CC1(C)Cc2c(sc(NC(=O)c3ccc4ncsc4c3)c2C(N)=O)C(C)(C)N1
InChIKey: KJEBJPRPPXAEJW-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 414.56, ALogP 3.87, HBA 6, HBD 3, PSA 97.11, QED 0.61
Compound (SMILES): O=C(NC1CCCCC1)C(c1ccncc1)N(C(=O)Cn1nnc(-c2cccs2)n1)C1CCCC1
InChIKey: LVPCQESBABKAFO-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 493.64, ALogP 3.76, HBA 8, HBD 1, PSA 105.9, QED 0.51
Compound (SMILES): O=C1CC(c2ccc(F)cc2)SC(N(c2ccccc2)c2ccccc2)=N1
InChIKey: YCFIZWUOBLXTMJ-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 376.46, ALogP 5.72, HBA 3, HBD 0, PSA 32.67, QED 0.59
Compound (SMILES): COc1ccc2nc3c(O)n(Cc4ccncc4)cnc-3c2c1
InChIKey: MJWPQFVKNCJEAE-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQA3
Assay: PubChem BioAssay. Fluorescence-based biochemical high throughput dose response assay for inhibitors of the fructose-bisphosphate aldolase (FBA) of M. tuberculosis. (Class of assay: confirmatory) 
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 306.33, ALogP 2.69, HBA 6, HBD 1, PSA 73.06, QED 0.63
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)NC(=O)c4ccc(F)c(F)c4)CC3)nc21
InChIKey: HREGVEAJKXHWDN-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 502.5, ALogP 1.62, HBA 8, HBD 2, PSA 120.66, QED 0.51
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2CN(C)C(=O)CCC(=O)O)cc1C
InChIKey: PITZAACYIWAONT-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 391.47, ALogP 3.98, HBA 4, HBD 1, PSA 75.43, QED 0.66
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C(=O)c2ccncc2)c2ccc(OC(=O)c3ccncc3)c3ccccc23)c(C)c1
InChIKey: UNYNIYOFKWPUAO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 537.6, ALogP 5.5, HBA 7, HBD 0, PSA 106.53, QED 0.21
Compound (SMILES): COc1ccc([N+]2=C3CCc4ccccc4N3CC2(C)O)cc1.[Br-]
InChIKey: XZKZHTZQRZIFGP-UHFFFAOYSA-M
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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 309.39, ALogP 2.91, HBA 3, HBD 1, PSA 35.71, QED 0.87
Compound (SMILES): CN(C(=O)c1cccc(COc2ccc(Cl)cc2Cl)c1)c1ccccc1
InChIKey: POPMMLJGRKTSRD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 386.28, ALogP 5.85, HBA 2, HBD 0, PSA 29.54, QED 0.55
Compound (SMILES): CCOc1cccc(Nc2cc3n(c(=O)n2)CCc2cc(OC)c(OC)cc2-3)c1
InChIKey: VJDKUAUBHQAHBC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 393.44, ALogP 3.63, HBA 7, HBD 1, PSA 74.61, QED 0.69
Compound (SMILES): Cc1cc(Cl)ccc1OCC(=O)N1CCN(c2ncccn2)CC1
InChIKey: MJYXYPKBJCTODU-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 346.82, ALogP 2.17, HBA 5, HBD 0, PSA 58.56, QED 0.85
Compound (SMILES): CCc1ccc(N/C(SCc2cccc(F)c2)=C(/C#N)C(=O)NCc2ccco2)cc1
InChIKey: YAQGJMXVHVUBCI-ZNTNEXAZSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 435.52, ALogP 5.38, HBA 5, HBD 2, PSA 78.06, QED 0.35
Compound (SMILES): O=C(O)[C@@H]1CCCC[C@@H]1C(=O)N1CCc2ccccc2C1CN1C(=O)c2ccccc2C1=O
InChIKey: LNENLABLFGGAFF-UGGDCYSXSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of FITC-9mer Nrf2 peptide amide/Keap1 Kelch domain (unknown origin) interaction after 30 mins by fluorescence polarization assay
Measurement: EC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 446.5, ALogP 3.3, HBA 4, HBD 1, PSA 94.99, QED 0.73
Compound (SMILES): Cc1cc(C(F)(F)F)nn1CC(=O)NN=C(S)Nc1cccc(Cl)c1
InChIKey: MQTJXUOOBRWGQV-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 391.81, ALogP 3.29, HBA 4, HBD 3, PSA 71.31, QED 0.32
Compound (SMILES): CCOc1ccccc1NC(=O)CC1Nc2cc(C)c(C)cc2NC1=O
InChIKey: WHOPFZNAAPQNSZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 353.42, ALogP 3.46, HBA 4, HBD 3, PSA 79.46, QED 0.77
Compound (SMILES): Cc1nn(Cc2ccccc2Cl)c(C)c1NC(=O)CCCn1nc([N+](=O)[O-])c(Cl)c1C
InChIKey: RJMXWVXZCFJHCM-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 465.34, ALogP 4.69, HBA 7, HBD 1, PSA 107.88, QED 0.38
Compound (SMILES): CCOc1cnc(-c2ccccc2F)o1
InChIKey: RWNQFGAQRRPFRU-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 207.2, ALogP 2.88, HBA 3, HBD 0, PSA 35.26, QED 0.78
Compound (SMILES): COc1ccc(NC(=O)CC2C(=O)N(c3ccc(OC)cc3)C(=O)N2CCc2cccs2)cc1
InChIKey: JKUBZRSZNJTAAA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 479.56, ALogP 4.17, HBA 6, HBD 1, PSA 88.18, QED 0.47
Compound (SMILES): COc1ccccc1NNC(=O)C(O)(c1ccccc1OC)c1ccccc1OC
InChIKey: GCNUQDKWGINPOH-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 408.45, ALogP 3.09, HBA 6, HBD 3, PSA 89.05, QED 0.5
Compound (SMILES): Clc1ccc(C2=Nn3c(Cn4nnc5ccccc54)nnc3SC2)cc1
InChIKey: SQKKHDIYOVVSHP-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 381.85, ALogP 3.08, HBA 8, HBD 0, PSA 73.78, QED 0.54
Compound (SMILES): CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(c2cc(C)ccn2)CC1
InChIKey: QUGUPISXZBBDOM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 410.53, ALogP 4.26, HBA 6, HBD 0, PSA 60.46, QED 0.51
Compound (SMILES): CCN(CC)CCOC(=O)c1c(C)n(C)c2ccc(OC)cc12.Cl
InChIKey: XQUDPSVEYAEJQD-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 318.42, ALogP 2.99, HBA 5, HBD 0, PSA 43.7, QED 0.74
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)c2cc3c(-c4ccccc4F)nn(C)c3s2)CC1
InChIKey: DENJRKKPNKSZDF-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 430.51, ALogP 3.79, HBA 6, HBD 1, PSA 76.46, QED 0.68
Compound (SMILES): CC(=O)Nc1n[nH]c(SCc2cccc3ccccc23)n1
InChIKey: RLINZLNCPQHPID-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 298.37, ALogP 3.21, HBA 4, HBD 2, PSA 70.67, QED 0.73
Compound (SMILES): CCOC(=O)CC(=O)CSc1nnc(Cn2c(=O)sc3ccccc32)n1C
InChIKey: YZGTYKUVWBFJPO-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 406.49, ALogP 1.85, HBA 10, HBD 0, PSA 96.08, QED 0.32
Compound (SMILES): NNc1nc(-c2ccccc2)c2cc(Cl)ccc2n1
InChIKey: XZEPOFNTLFSHFB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 270.72, ALogP 3.24, HBA 4, HBD 2, PSA 63.83, QED 0.55
Compound (SMILES): OCCOCCOCCn1c2ccccc2c2ccccc21
InChIKey: XTWVPNCNMJHROX-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 299.37, ALogP 2.82, HBA 4, HBD 1, PSA 43.62, QED 0.65
Compound (SMILES): COc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccccc2)cc1
InChIKey: KPAOZYBCMBTMGZ-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 334.4, ALogP 1.95, HBA 4, HBD 1, PSA 75.71, QED 0.88
Compound (SMILES): O=C1C2CC=CCC2C(=O)N1Cc1nnc(-c2ccc(Cl)cc2)o1
InChIKey: LYOZMRJSBGHSDN-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 343.77, ALogP 2.84, HBA 5, HBD 0, PSA 76.3, QED 0.63