lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Clc1ccc2c(NCc3cccs3)ncnc2c1
InChIKey: VALOVOLTPZOEKB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 275.76, ALogP 3.96, HBA 4, HBD 1, PSA 37.81, QED 0.79
Compound (SMILES): CCc1ccccc1NC(=O)CCN1C(=O)C2CC=CCC2C1=O
InChIKey: XOFUUWNXQKLPDX-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 326.4, ALogP 2.53, HBA 3, HBD 1, PSA 66.48, QED 0.67
Compound (SMILES): N#C/C(C(=O)NCc1ccccc1)=C1\SC(CCO)C(=O)N1c1ccccc1
InChIKey: VOYIKNKCDBBBND-HEHNFIMWSA-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 393.47, ALogP 2.57, HBA 5, HBD 2, PSA 93.43, QED 0.58
Compound (SMILES): CSc1nnc(-c2sccc2-n2cccc2)o1
InChIKey: VAYNVIQWXSKQEG-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 263.35, ALogP 3.31, HBA 6, HBD 0, PSA 43.85, QED 0.68
Compound (SMILES): Cc1ccc(C(=O)/C=C\C(=O)c2ccc(C)cc2)cc1
InChIKey: XHTZEZLDTOKEGI-QXMHVHEDSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 264.32, ALogP 3.93, HBA 2, HBD 0, PSA 34.14, QED 0.62
Compound (SMILES): O=C(CCCl)Nc1nnc(SCC(=O)NC2CCCC2)s1
InChIKey: ZQZXGAHQHQCODQ-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 348.88, ALogP 2.26, HBA 6, HBD 2, PSA 83.98, QED 0.45
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)CC1
InChIKey: FDNCPRCPMYBINI-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 407.43, ALogP 2.4, HBA 5, HBD 0, PSA 87.23, QED 0.73
Compound (SMILES): COC(=O)c1ccc(OCCn2cnc3ccccc3c2=O)cc1
InChIKey: HBDRQLHYSGKOOW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 324.34, ALogP 2.26, HBA 6, HBD 0, PSA 70.42, QED 0.67
Compound (SMILES): Cc1ccc(-c2nc3cccnc3s2)cc1NS(=O)(=O)c1ccc2c(c1)CCCC2
InChIKey: LMZQJGGRXMHMEB-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 435.57, ALogP 5.35, HBA 5, HBD 1, PSA 71.95, QED 0.47
Compound (SMILES): COc1ccc(CCNC(=O)CC2Oc3ccc(Cl)cc3NC2=O)cc1OC
InChIKey: CAIKFGJCHHBJEX-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 404.85, ALogP 2.81, HBA 5, HBD 2, PSA 85.89, QED 0.74
Compound (SMILES): COC(=O)c1ccccc1NC=C1C(=O)NC(=O)NC1=O
InChIKey: AEZBGIWXDYPBIA-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 289.25, ALogP 0.13, HBA 6, HBD 3, PSA 113.6, QED 0.41
Compound (SMILES): CCc1cccc2c(C(=O)COC(=O)c3nn(C)c(=O)c4ccccc34)c[nH]c12
InChIKey: CXSORLPSCHPMMN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 389.41, ALogP 3.02, HBA 6, HBD 1, PSA 94.05, QED 0.42
Compound (SMILES): Cc1ccc(-n2ncc3c(NCCCn4ccnc4)ncnc32)c(C)c1
InChIKey: PWGWVVNEIJVBET-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 347.43, ALogP 3.13, HBA 7, HBD 1, PSA 73.45, QED 0.54
Compound (SMILES): O=C(CSc1nc2cc(Cl)c[nH]c-2n1)NCCc1ccc(F)cc1
InChIKey: DGETYISJTYXHQW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 364.83, ALogP 3.15, HBA 4, HBD 2, PSA 70.67, QED 0.66
Compound (SMILES): CCOc1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)N(C)C)cc1
InChIKey: AWTSBIQBPVMWIT-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 378.45, ALogP 2.35, HBA 5, HBD 1, PSA 84.94, QED 0.76
Compound (SMILES): CC(C)=CCN1CCN(Cc2ccc(C#CC(C)(C)O)cc2)CC1CCO
InChIKey: USUCEBPIGBWLCO-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 370.54, ALogP 2.64, HBA 4, HBD 2, PSA 46.94, QED 0.6
Compound (SMILES): Cc1nc2cc(NN=C3C(=O)CCCC3=O)ccc2s1
InChIKey: KGNLUXIGIVEGOS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 287.34, ALogP 2.69, HBA 6, HBD 1, PSA 71.42, QED 0.86
Compound (SMILES): COc1cc(C)ccc1S(=O)(=O)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1
InChIKey: UMOBHSUAHRBPLO-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 404.58, ALogP 3.28, HBA 4, HBD 0, PSA 49.85, QED 0.77
Compound (SMILES): CCC(C)C(NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(=O)c(-c3ccc([N+](=O)[O-])cc3)c(C)oc2c1
InChIKey: UNJSUMXTMBCDEV-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 510.54, ALogP 5.52, HBA 8, HBD 1, PSA 137.98, QED 0.19
Compound (SMILES): CCOC(=O)C(Cc1ccc(O)cc1)NC(=O)CNC(=O)C1CCCN1C(=O)OC(C)(C)C
InChIKey: YOJKVKMGVAUHIG-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 463.53, ALogP 1.5, HBA 7, HBD 3, PSA 134.27, QED 0.5
Compound (SMILES): CN(CC(=O)NC1CCN(Cc2ccccc2)CC1)S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C
InChIKey: PQFHUSOZEMOYKR-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 = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 513.62, ALogP 0.64, HBA 8, HBD 1, PSA 113.72, QED 0.5
Compound (SMILES): Nn1c(Cc2cccc3ccccc23)nnc1SCC(=O)NC1CCS(=O)(=O)C1
InChIKey: GRPFDCPNNYNHDW-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 431.54, ALogP 1.13, HBA 8, HBD 2, PSA 119.97, QED 0.44
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N(C)Cc2cnn(C)c2)c(C)c1
InChIKey: CJOUHFRZQMNSNN-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 307.42, ALogP 2.17, HBA 4, HBD 0, PSA 55.2, QED 0.87
Compound (SMILES): CC(OC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3)C(=O)Nc1ncc(Cl)cc1Cl
InChIKey: MDNUZDOPJMRWRP-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 475.33, ALogP 4.01, HBA 7, HBD 1, PSA 103.18, QED 0.57
Compound (SMILES): CCCCCCn1c(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)nc2ccccc21
InChIKey: JIGNOZFREQGVOQ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 429.55, ALogP 2.57, HBA 9, HBD 1, PSA 104.91, QED 0.32
Compound (SMILES): Cc1nccn1-c1cc(C(C)(C)C)nc2c(-c3ccccc3)cnn12
InChIKey: MXSBVRIRAGTFCX-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 331.42, ALogP 4.19, HBA 5, HBD 0, PSA 48.01, QED 0.55
Compound (SMILES): CCN(CC)CCCNC(=O)CC1Sc2ccccc2NC1=O
InChIKey: PENCMASKPQGGQO-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID782]
Measurement: IC50  64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 335.47, ALogP 2.34, HBA 4, HBD 2, PSA 61.44, QED 0.72
Compound (SMILES): Cc1ccc(NC(=O)COC(=O)c2ccc3c(c2)OCCO3)cc1S(=O)(=O)N1CCOCC1
InChIKey: WULLAEQQDVSTRS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 476.51, ALogP 1.58, HBA 8, HBD 1, PSA 120.47, QED 0.62
Compound (SMILES): CCOc1ccc(N(CC(=O)NCc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: VMLLAVXWKIUNPR-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 438.55, ALogP 3.91, HBA 4, HBD 1, PSA 75.71, QED 0.55
Compound (SMILES): Fc1ccccc1CSCc1nc2ccccc2[nH]1
InChIKey: VJBIUOAEHDIWOO-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 272.35, ALogP 4.14, HBA 2, HBD 1, PSA 28.68, QED 0.77
Compound (SMILES): NNC(=O)c1[nH]cnc1C(=O)Nc1ccccn1
InChIKey: JRPSMMVOCVGVPN-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 246.23, ALogP -0.34, HBA 5, HBD 4, PSA 125.79, QED 0.33
Compound (SMILES): O=[N+]([O-])c1ncccc1OCc1ccc(Cl)c(Cl)c1
InChIKey: OLDVUSBUVYZBLX-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 299.11, ALogP 3.88, HBA 4, HBD 0, PSA 65.26, QED 0.63
Compound (SMILES): CSc1ccccc1OCc1cc(C(=O)N(C)C(C)c2nc(C)cs2)no1
InChIKey: UQDLNYZBZOTOEN-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 403.53, ALogP 4.57, HBA 7, HBD 0, PSA 68.46, QED 0.54
Compound (SMILES): O=C(NCCN1CCCCC1)c1ccc(Oc2cc(Cl)cc(Cl)c2)o1
InChIKey: IWXDRVCBKUZLLS-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 383.28, ALogP 4.59, HBA 4, HBD 1, PSA 54.71, QED 0.79
Compound (SMILES): CC12c3ccccc3C(c3ccccc31)C1C(=O)N(Cc3cccnc3)C(=O)[C@H]12
InChIKey: NZLIGRCYDBUJOC-IORSFJAHSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 380.45, ALogP 3.65, HBA 3, HBD 0, PSA 50.27, QED 0.64
Compound (SMILES): COc1cccc(NC(=S)N2c3ccccc3CC2C)c1
InChIKey: BOFMQQKBOKDPLB-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 298.41, ALogP 3.84, HBA 2, HBD 1, PSA 24.5, QED 0.85
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc(C(N)CO)nn3)CC2)nc(N2CCN(C(=O)[C@H](Cc3ccc(O)cc3)n3cc(C(N)[C@H](C)CC)nn3)CC2)n1.Cl
InChIKey: CTZQODHUDJFVLG-OQKNGXMYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 975.13, ALogP -0.22, HBA 22, HBD 6, PSA 316.71, QED 0.03
Compound (SMILES): O=C1CC(c2ccccc2)Cc2nc(N3CCc4ccccc43)ncc21
InChIKey: XWKHRPYKFJBBTB-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 341.41, ALogP 4.08, HBA 4, HBD 0, PSA 46.09, QED 0.7
Compound (SMILES): COc1cc(-c2nnc(COC(=O)c3c4c(nc5ccccc35)CCCC4)o2)cc(OC)c1OC
InChIKey: BAMBXXGIEBIGSF-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 475.5, ALogP 4.55, HBA 9, HBD 0, PSA 105.8, QED 0.36
Compound (SMILES): O=C(CCc1c[nH]c2ccccc12)NC1CC1
InChIKey: RANZRTOGLIETAR-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 228.29, ALogP 2.38, HBA 1, HBD 2, PSA 44.89, QED 0.83
Compound (SMILES): CC1Oc2ccccc2N(CC(=O)N2CCCc3ccccc32)C1=O
InChIKey: LXELRUULBXEOPL-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 336.39, ALogP 2.78, HBA 3, HBD 0, PSA 49.85, QED 0.85
Compound (SMILES): Cl.OCCN1CCN(CCOc2cccc(Cl)c2)CC1
InChIKey: PZRWEPHQUYMISM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 284.79, ALogP 1.33, HBA 4, HBD 1, PSA 35.94, QED 0.85
Compound (SMILES): O=C(O)c1cc2n(n1)C(C(F)(F)F)CC(c1ccco1)N2
InChIKey: HTGYRHUXRYMVAM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 301.22, ALogP 2.83, HBA 5, HBD 2, PSA 80.29, QED 0.89
Compound (SMILES): O=[N+]([O-])c1ccc2nc(NS(=O)(=O)c3ccc(Cl)cc3)sc2c1
InChIKey: VAWFROUUFJEQMM-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 369.81, ALogP 3.66, HBA 6, HBD 1, PSA 102.2, QED 0.56
Compound (SMILES): Cc1ccc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)s1
InChIKey: ZRHCTPGBIWNRSG-DHZHZOJOSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 346.41, ALogP 3.03, HBA 4, HBD 1, PSA 49.41, QED 0.52
Compound (SMILES): Cc1c(CCO)c(=O)n(C)n1C(=O)c1ccc(Cl)cc1
InChIKey: FMGHNMUHZWULKH-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 = 22216.3 nM (pChEMBL 4.650000095367432)
Descriptors: MW 294.74, ALogP 1.37, HBA 5, HBD 1, PSA 64.23, QED 0.93
Compound (SMILES): CCS(=O)(=O)c1ccc2oc(Nc3ccccc3Br)nc2c1
InChIKey: ZRMRRLCETCBHCA-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 381.25, ALogP 4.13, HBA 5, HBD 1, PSA 72.2, QED 0.74
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)NCCc2ccccc2)c1
InChIKey: IDHGEDWYGTZKJZ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 321.4, ALogP 2.22, HBA 4, HBD 1, PSA 64.63, QED 0.85
Compound (SMILES): COc1cccc(/C=C2\C(=O)C(=O)c3ccccc32)c1
InChIKey: AIAQGVSFLKODTQ-GDNBJRDFSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 264.28, ALogP 3, HBA 3, HBD 0, PSA 43.37, QED 0.62
Compound (SMILES): Cc1cccc(Nc2nc(N)nc(CSC(=S)N3CCOCC3)n2)c1
InChIKey: QRMIVGIWNJAQPH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 376.51, ALogP 2.36, HBA 8, HBD 2, PSA 89.19, QED 0.78
Compound (SMILES): O=C(CN1C(=O)c2ccccc2S1(=O)=O)NCCC1=CCCCC1
InChIKey: NAXIVPMWQPWMKX-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 348.42, ALogP 1.84, HBA 4, HBD 1, PSA 83.55, QED 0.82
Compound (SMILES): COC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2N)cc1
InChIKey: JRUORFOJFDFVLJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 384.42, ALogP 1.57, HBA 9, HBD 2, PSA 125.02, QED 0.37
Compound (SMILES): O=S(=O)(/C=C/c1ccccc1)Nc1ccc(N2CCOCC2)cc1
InChIKey: WXAIAZIELRAKQA-XNTDXEJSSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 344.44, ALogP 2.94, HBA 4, HBD 1, PSA 58.64, QED 0.91
Compound (SMILES): CCN1/C(=C/C(=O)c2ccco2)Sc2ccccc21
InChIKey: YHHNGOUUJHVMAA-GDNBJRDFSA-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 271.34, ALogP 3.94, HBA 4, HBD 0, PSA 33.45, QED 0.63
Compound (SMILES): Cc1ccc(CNC(=O)CCCn2c(=O)[nH]c3ccccc3c2=O)cc1
InChIKey: CDZCEXTZMCGZOZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 351.41, ALogP 2.09, HBA 4, HBD 2, PSA 83.96, QED 0.71
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)C1CCN(Cc2ccc(Br)cc2)CC1
InChIKey: CPYFXHKYIYTWDR-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 440.39, ALogP 4.5, HBA 2, HBD 2, PSA 48.13, QED 0.59
Compound (SMILES): Cc1ccccc1NS(=O)(=O)c1ccc2c(c1)NC(=O)CO2
InChIKey: VDNNIPBJGSOKPO-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 318.35, ALogP 2.13, HBA 4, HBD 2, PSA 84.5, QED 0.91
Compound (SMILES): CC1CCN(C(=O)CSc2nnc(CNC(=O)c3ccco3)o2)CC1
InChIKey: TVPUCZAVPHFTGH-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 364.43, ALogP 1.94, HBA 7, HBD 1, PSA 101.47, QED 0.78
Compound (SMILES): CCc1nc2ccccc2n1CC(=O)N(C(C)CC)C1CCS(=O)(=O)C1
InChIKey: IQEFMFZVQPFMHV-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 377.51, ALogP 2.41, HBA 5, HBD 0, PSA 72.27, QED 0.77
Compound (SMILES): O=C(CCc1nc(-c2ccccc2F)no1)NCCN1CCc2ccccc2C1
InChIKey: FWHPFMVXCBXPSG-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 394.45, ALogP 2.98, HBA 5, HBD 1, PSA 71.26, QED 0.67
Compound (SMILES): COC(=O)CSC1=C(C#N)C(c2ccc(Cl)cc2)C(C(=O)OC)C(=O)N1
InChIKey: YFSHYHLNKSDTRS-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 394.84, ALogP 1.98, HBA 7, HBD 1, PSA 105.49, QED 0.6
Compound (SMILES): COc1cc(NC(=O)COc2ccc(-n3cnnn3)cc2)c(OC)cc1Cl
InChIKey: RJUHDYCEANVLOG-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 629 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 8308.43 nM (pChEMBL 5.079999923706055)
Descriptors: MW 389.8, ALogP 2.35, HBA 8, HBD 1, PSA 100.39, QED 0.66
Compound (SMILES): CNC(=O)c1cc(C(=O)c2c(Cl)cccc2Cl)c[nH]1
InChIKey: IMCVPHRDALQWTJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of human DOTL1 (2 to 416 residues)-mediated methylation of nucleosome preincubated for 30 mins followed by addition of S-[methyl-3H-] adenosyl-L-methionine and nucleosome measured after 180 mins by scintillation proximity assay
Measurement: IC50 = 320000 nM (pChEMBL 3.5)
Descriptors: MW 297.14, ALogP 2.91, HBA 2, HBD 2, PSA 61.96, QED 0.86
Compound (SMILES): CC(=O)NC(Cc1ccc(N(CCCl)CCCl)cc1)C(=O)NC(CC(C)C)C(=O)O
InChIKey: RNGMBZXFENQKJV-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 460.4, ALogP 2.63, HBA 4, HBD 3, PSA 98.74, QED 0.39
Compound (SMILES): S=C(Nc1ccc(Cl)cc1Cl)Nc1ccccc1Oc1ccccc1
InChIKey: OHTSFNLUSYGGAD-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 389.31, ALogP 6.59, HBA 2, HBD 2, PSA 33.29, QED 0.49
Compound (SMILES): CCOc1ccc(NC(=O)c2cccnc2C(=O)O)cc1
InChIKey: IUZFNMDVEXELOI-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 286.29, ALogP 2.43, HBA 4, HBD 2, PSA 88.52, QED 0.88
Compound (SMILES): O=C(NCCc1ccccc1)c1ccc(C[S+]([O-])Cc2cccc(Cl)c2)o1
InChIKey: KDJQSFOYOGMMHO-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 401.92, ALogP 4.35, HBA 3, HBD 1, PSA 65.3, QED 0.57
Compound (SMILES): CCOC(=O)C1(Cc2ccccc2)CCN(Cc2csc(C(C)=O)c2)CC1
InChIKey: BHEINHBSBUODBV-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 385.53, ALogP 4.34, HBA 5, HBD 0, PSA 46.61, QED 0.53
Compound (SMILES): Oc1ccc2ccccc2c1CNc1ccc(Br)cn1
InChIKey: BVFCCUUBMKTVQX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 329.2, ALogP 4.32, HBA 3, HBD 2, PSA 45.15, QED 0.75
Compound (SMILES): CCC1Oc2ccccc2N(Cc2ccccc2C)C1=O
InChIKey: ZXNSFHYSUXMWGU-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 281.36, ALogP 3.7, HBA 2, HBD 0, PSA 29.54, QED 0.86
Compound (SMILES): NC(=O)CC(NC(=O)Cc1ccc(Br)cc1)c1ccc(NC2CCCCCC2)c([N+](=O)[O-])c1
InChIKey: GTQTUGBHWNTFQV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 517.42, ALogP 4.77, HBA 5, HBD 3, PSA 127.36, QED 0.25
Compound (SMILES): O=C(O)C(=O)O.c1ccc(COc2cccc(CN3CCc4ccccc4C3)c2)cc1
InChIKey: UZOZOCLYZZWQMH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 329.44, ALogP 4.82, HBA 2, HBD 0, PSA 12.47, QED 0.66
Compound (SMILES): Cn1c(N)c(C(=O)COC(=O)COc2ccc(C#N)cc2)c(=O)n(C)c1=O
InChIKey: JETSOLHMBFGGQK-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 372.34, ALogP -0.66, HBA 10, HBD 1, PSA 146.41, QED 0.52
Compound (SMILES): O=c1c2sccc2[nH]c(=S)n1Cc1ccccc1
InChIKey: OPQCANYPSHWIDV-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 274.37, ALogP 3.17, HBA 4, HBD 1, PSA 37.79, QED 0.73
Compound (SMILES): Cc1ccnc(N/C=C(/NC(=O)c2ccccc2)C(=O)NN)n1
InChIKey: AXVLVMPGJSUWQZ-FMIVXFBMSA-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 = 14017.5 nM (pChEMBL 4.849999904632568)
Descriptors: MW 312.33, ALogP 0.46, HBA 6, HBD 4, PSA 122.03, QED 0.28
Compound (SMILES): CC(C)CCNC(=O)NC(=O)CSc1nnc2ccccn12
InChIKey: XVPCMLRMRATVSL-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 321.41, ALogP 1.69, HBA 6, HBD 2, PSA 88.39, QED 0.79
Compound (SMILES): CC(C)C(=O)NNC(=O)c1csc(-c2cccs2)n1
InChIKey: VDWBKGYVNCQQCN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 295.39, ALogP 2.29, HBA 5, HBD 2, PSA 71.09, QED 0.85
Compound (SMILES): Cc1ccc2cc(CN(c3ccccc3)S(=O)(=O)c3ccccc3)c(O)nc2c1
InChIKey: DJJSCOXZFAYMNC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 404.49, ALogP 4.64, HBA 4, HBD 1, PSA 70.5, QED 0.53
Compound (SMILES): Nc1cc(N2CCCC2)c(Cl)cc1[N+](=O)[O-]
InChIKey: LNMLENQCZLQTDO-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 241.68, ALogP 2.43, HBA 4, HBD 1, PSA 72.4, QED 0.49
Compound (SMILES): Oc1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12
InChIKey: JIWHKBAFGFPZKM-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 281.16, ALogP 3.98, HBA 2, HBD 1, PSA 33.12, QED 0.74
Compound (SMILES): CCC(C)NC(=O)c1cn(C)c(=O)c2cc(OC)c(OC)cc12
InChIKey: NFTMPQDWNWWZQA-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 318.37, ALogP 2.08, HBA 5, HBD 1, PSA 69.56, QED 0.92
Compound (SMILES): O=C(NCC(=O)N1CCN(c2ccccc2O)CC1)c1ccco1
InChIKey: BLDPGASUVTWVAF-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 329.36, ALogP 1.06, HBA 5, HBD 2, PSA 86.02, QED 0.88
Compound (SMILES): O=C(Nc1ccccc1)c1ccc(-c2ccccc2Cl)o1
InChIKey: LEPJYIMGRAIRJN-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 297.74, ALogP 4.85, HBA 2, HBD 1, PSA 42.24, QED 0.75
Compound (SMILES): CCOC(=O)C(NS(=O)(=O)c1ccccc1)(C(F)(F)F)P(=O)(OCC(C)C)OCC(C)C
InChIKey: INQYKTFGHQSDRR-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 503.48, ALogP 4.32, HBA 7, HBD 1, PSA 108, QED 0.33
Compound (SMILES): CN(C(=O)COC(=O)c1ccc2ccccc2n1)C1CCS(=O)(=O)C1
InChIKey: FTESZBKEJOWFTK-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 362.41, ALogP 1.04, HBA 6, HBD 0, PSA 93.64, QED 0.75
Compound (SMILES): Fc1ccccc1C1CCN(Cc2nc(COc3ccccc3)no2)C1
InChIKey: FNRYHLSDYCKVBS-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 353.4, ALogP 3.78, HBA 5, HBD 0, PSA 51.39, QED 0.68
Compound (SMILES): CNC(=O)CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1
InChIKey: XNMOSXDRAVXOCH-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 323.42, ALogP 3.58, HBA 3, HBD 2, PSA 57.78, QED 0.71
Compound (SMILES): CCOC(=O)C1CCCN(CCC(C)c2ccccc2)C1
InChIKey: BDNVMTUHBXMNIJ-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 289.42, ALogP 3.46, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): CCOc1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1
InChIKey: WHPSIVJQZWCNQN-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 335.38, ALogP 2.29, HBA 5, HBD 1, PSA 73.86, QED 0.88
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(N3CCCC3=O)cc2)cc1OC
InChIKey: LUOBDZXNJCBBFL-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 355.39, ALogP 3.47, HBA 4, HBD 2, PSA 79.9, QED 0.86
Compound (SMILES): O=C(C1=C(O)C(=O)N(c2nccs2)C1c1ccccc1F)c1ccc2c(c1)OCCO2
InChIKey: PJHWKXCJFRNXOK-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 438.44, ALogP 3.84, HBA 7, HBD 1, PSA 88.96, QED 0.62
Compound (SMILES): CSc1ccccc1C(=O)NCCSc1ccccc1
InChIKey: ZACQZPFYAPCEBH-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 303.45, ALogP 3.93, HBA 3, HBD 1, PSA 29.1, QED 0.65