lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): OC(CCN1CCOCC1)(c1ccc(Cl)cc1)C1CCCCC1
InChIKey: WWXFMWHVRFPDMU-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 337.89, ALogP 3.83, HBA 3, HBD 1, PSA 32.7, QED 0.89
Compound (SMILES): Cn1cnc([N+](=O)[O-])c1Oc1cccc2ccccc12
InChIKey: DWMKFHNGYSTTPN-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 269.26, ALogP 3.27, HBA 5, HBD 0, PSA 70.19, QED 0.54
Compound (SMILES): CN(C)CCCC1(O)c2ccccc2C=Cc2ccccc21
InChIKey: VMLRQKQUOMJJAN-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 293.41, ALogP 3.75, HBA 2, HBD 1, PSA 23.47, QED 0.93
Compound (SMILES): CCN1C(=O)c2cccc3c(Cl)ccc1c23
InChIKey: YVJMISVVJPEBSQ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 231.68, ALogP 3.47, HBA 1, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): Cc1cccc(C)c1NC(=O)CSc1nnc(C)n1CC1CCCO1
InChIKey: NROVPKIJBHRFSZ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 360.48, ALogP 3.11, HBA 6, HBD 1, PSA 69.04, QED 0.8
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1c1ccccc1
InChIKey: XPUXWIDSDIAKCW-ZROIWOOFSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 306.32, ALogP 2.68, HBA 4, HBD 0, PSA 51.13, QED 0.8
Compound (SMILES): CCc1ccc2oc(C(=O)NCC(c3ccc(OC)cc3)N3CCCCC3)c(C)c2c1
InChIKey: ZIQCQUSQSIAMDY-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 420.55, ALogP 5.27, HBA 4, HBD 1, PSA 54.71, QED 0.57
Compound (SMILES): O=C1C(Cc2c[nH]cn2)NC(=S)N1c1ccccc1
InChIKey: BANMZNRKVSFJBK-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 272.33, ALogP 1.24, HBA 3, HBD 2, PSA 61.02, QED 0.83
Compound (SMILES): COc1ccc(C2Nc3ccccc3C(=O)N2O)cc1OC
InChIKey: QJZYJWXWCYMQIP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 300.31, ALogP 2.66, HBA 5, HBD 2, PSA 71.03, QED 0.85
Compound (SMILES): O=C(CCCCCn1c(SCC(=O)c2ccccc2)nc2ccccc2c1=O)NCc1ccco1
InChIKey: XQNKDDWGAYFBBO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 = 38910 nM (pChEMBL 4.409999847412109)
Descriptors: MW 489.6, ALogP 4.84, HBA 7, HBD 1, PSA 94.2, QED 0.13
Compound (SMILES): CC(Oc1ccccc1)C(=O)NC1C(=O)N2C(C(=O)[O-])C(C)(C)S[C@@H]12.[K+]
InChIKey: ORMNNUPLFAPCFD-PVLUFDAZSA-M
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 364.42, ALogP 1.09, HBA 5, HBD 2, PSA 95.94, QED 0.76
Compound (SMILES): CC1=CC2=NC(=O)/C(=C/c3c[nH]c4ccccc34)C(=N)N2O1
InChIKey: XHBODFUZBZNOBR-RJUSJVAFSA-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 292.3, ALogP 2.62, HBA 3, HBD 2, PSA 81.54, QED 0.79
Compound (SMILES): COc1ccc(CN(C(=O)/C=C/c2ccco2)C2CCS(=O)(=O)C2)cc1OC
InChIKey: CXLGUJPKRBMFRE-SOFGYWHQSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 405.47, ALogP 2.53, HBA 6, HBD 0, PSA 86.05, QED 0.66
Compound (SMILES): NC(=O)Nc1ccc(Nc2ccccc2)cc1
InChIKey: IXJAPUJTRAMLQN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 227.27, ALogP 2.92, HBA 2, HBD 3, PSA 67.15, QED 0.75
Compound (SMILES): CC(C)C(OC(=O)CN1C(=O)COc2ccccc21)C(=O)NC1CCCC1
InChIKey: IBGQXYDUANQBRJ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 374.44, ALogP 2.04, HBA 5, HBD 1, PSA 84.94, QED 0.77
Compound (SMILES): Cc1cc(Br)ccc1N=C(S)N1CCOCC1
InChIKey: NFMADILNSMEYRV-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 315.24, ALogP 3.01, HBA 2, HBD 1, PSA 24.83, QED 0.49
Compound (SMILES): COc1ccccc1OCCCOc1c(Cl)cc(C)cc1Cl
InChIKey: XSDOKLPXTHIBOK-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 341.23, ALogP 5.16, HBA 3, HBD 0, PSA 27.69, QED 0.65
Compound (SMILES): Cc1cccc2c(O)cc(C(F)(F)F)nc12
InChIKey: HLPDICBGZTVELB-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 227.19, ALogP 3.27, HBA 2, HBD 1, PSA 33.12, QED 0.75
Compound (SMILES): CCC/C=C(\CCC)C(NS(=O)(=O)c1ccccc1)c1ccc(C(F)(F)F)cc1
InChIKey: BBGBCWNGGXINIF-LICLKQGHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 425.52, ALogP 6.25, HBA 2, HBD 1, PSA 46.17, QED 0.48
Compound (SMILES): Cc1cc(-c2ccc(S(=O)(=O)Nc3cc(Cl)ccc3C)s2)on1
InChIKey: UJBMTICTCXLOQI-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 368.87, ALogP 4.47, HBA 5, HBD 1, PSA 72.2, QED 0.74
Compound (SMILES): CC(C)(C)c1ccc(CNc2ccc([N+](=O)[O-])cn2)cc1
InChIKey: VYZOLMCKAXIWFJ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 285.35, ALogP 3.9, HBA 4, HBD 1, PSA 68.06, QED 0.68
Compound (SMILES): COc1ccc2oc(-c3ccccc3)c(C(N)=O)c2c1
InChIKey: FUMUQFGFJALFJP-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 267.28, ALogP 3.21, HBA 3, HBD 1, PSA 65.46, QED 0.79
Compound (SMILES): Cc1ccc(C(=O)c2c(NC(=O)CSc3nnc(N)s3)sc3c2CCCC3)cc1
InChIKey: CUBVIEZKHNXVIG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 444.61, ALogP 4.33, HBA 8, HBD 2, PSA 97.97, QED 0.43
Compound (SMILES): O=C(Nc1nnc(COc2ccc(Cl)cc2)s1)C1CCCO1
InChIKey: ONXNENGRKIRMCB-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 339.8, ALogP 2.89, HBA 6, HBD 1, PSA 73.34, QED 0.91
Compound (SMILES): COc1cc2c(=O)n(Cc3ccco3)c(=O)n(CC(=O)Nc3ccc(F)cc3)c2cc1OC
InChIKey: NXTGNUALHLFCQE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 453.43, ALogP 2.6, HBA 8, HBD 1, PSA 104.7, QED 0.46
Compound (SMILES): N#Cc1cc2ccccc2nc1SCC(=O)Nc1ccccc1N1CCOCC1
InChIKey: MNZAQCDWFYHSAJ-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule activators of the MazEF TA System via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 404.5, ALogP 3.67, HBA 6, HBD 1, PSA 78.25, QED 0.65
Compound (SMILES): N#C/C(=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1)C(=O)Nc1nc(-c2cccs2)cs1
InChIKey: WJEGUJCOTMRGFR-JLHYYAGUSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 448.49, ALogP 5.59, HBA 8, HBD 1, PSA 122.06, QED 0.18
Compound (SMILES): NCC1CCCCC1.O=C(O)NCC1CCCCC1
InChIKey: GCDRSMRLAAOGCB-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 270.42
Compound (SMILES): CCc1nc(N2CCN(C(S)=NCCCOC)CC2)c2c3c(sc2n1)CCCC3
InChIKey: DXMSRODYIUSBHC-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 433.65, ALogP 3.58, HBA 6, HBD 1, PSA 53.85, QED 0.33
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCO2)N1CCN(c2ccccc2F)CC1
InChIKey: UVXBLZSCQSUNDZ-SOFGYWHQSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 354.38, ALogP 2.92, HBA 4, HBD 0, PSA 42.01, QED 0.8
Compound (SMILES): CN1Cc2sc(N)c(C#N)c2CC1(C)C.Cl
InChIKey: GDJSGLXZCMICNS-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 221.33, ALogP 1.97, HBA 4, HBD 1, PSA 53.05, QED 0.73
Compound (SMILES): Cc1ccc(NC(=O)c2[nH]cnc2C(=O)N2CCCCC2)c(C(=O)c2ccccc2)c1
InChIKey: QXPBMTMASAVULQ-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 416.48, ALogP 3.83, HBA 4, HBD 2, PSA 95.16, QED 0.62
Compound (SMILES): CC1=NN(C(=O)c2ccc(Cn3cc(Br)c([N+](=O)[O-])n3)o2)C(O)(C(F)(F)F)C1
InChIKey: XGABNDVDMQXJKB-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 466.17, ALogP 2.67, HBA 8, HBD 1, PSA 127, QED 0.55
Compound (SMILES): COc1ccccc1C(CCNCc1ccc(N(C)C)cc1)c1ccc(OC(C)C)cc1
InChIKey: WYBNNZDNQBJYIZ-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 432.61, ALogP 5.86, HBA 4, HBD 1, PSA 33.73, QED 0.38
Compound (SMILES): CC(C)(C)c1cc(CN2CCCC(O)C2)c(O)c(C(C)(C)C)c1
InChIKey: HGRBTDSPWFDKLU-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 7750 nM (pChEMBL 5.110000133514404)
Descriptors: MW 319.49, ALogP 3.94, HBA 3, HBD 2, PSA 43.7, QED 0.87
Compound (SMILES): CCCCN(C(=O)NC(=O)Nc1cccc(C)c1C)S(C)(=O)=O
InChIKey: XIMLZABKKYOPGK-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 341.43, ALogP 2.61, HBA 4, HBD 2, PSA 95.58, QED 0.86
Compound (SMILES): O=C(Nc1ccc(F)cc1)C1CCN(S(=O)(=O)c2cccs2)CC1
InChIKey: AMKDDDPVTMYZSU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 368.45, ALogP 2.93, HBA 4, HBD 1, PSA 66.48, QED 0.9
Compound (SMILES): COc1ccc(OC)c(-c2cc(C(=O)NCc3ccc(Cl)cc3)no2)c1
InChIKey: OZNCQCKNEBLWAM-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 372.81, ALogP 3.94, HBA 5, HBD 1, PSA 73.59, QED 0.71
Compound (SMILES): Cc1ccc(C(=O)CC(=O)c2ccccc2C)c(O)c1
InChIKey: ZUNCJHDHTZWAKD-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 5183 nM (pChEMBL 5.289999961853027)
Descriptors: MW 268.31, ALogP 3.46, HBA 3, HBD 1, PSA 54.37, QED 0.68
Compound (SMILES): COC(=O)c1cccnc1-n1c(=O)c2cccnc2n(CC(=O)Nc2cccc(C)c2)c1=O
InChIKey: JHHFZURMCKMMLQ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 445.44, ALogP 1.68, HBA 9, HBD 1, PSA 125.18, QED 0.46
Compound (SMILES): Cc1ccc(NCc2nnc3n2CCCCC3)cc1
InChIKey: OPHPDLOQUPTISP-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 = 100 nM (pChEMBL 7)
Descriptors: MW 256.35, ALogP 2.93, HBA 4, HBD 1, PSA 42.74, QED 0.92
Compound (SMILES): Cc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(C)n(-c4ccc(C(=O)O)cc4)c3C)C2=O)cc1
InChIKey: UVYBUVXTOVILPS-FYJGNVAPSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 443.46, ALogP 3.77, HBA 5, HBD 2, PSA 108.71, QED 0.47
Compound (SMILES): COc1ccc(N2CCN(Cc3cc(=O)oc4ccc(Cl)cc34)CC2)cc1
InChIKey: XOAWGABLPXPHPD-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 384.86, ALogP 3.78, HBA 5, HBD 0, PSA 45.92, QED 0.64
Compound (SMILES): c1ccc2sc(C3CCCNC3)nc2c1
InChIKey: PXPKASSSZWCUJE-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 218.32, ALogP 2.76, HBA 3, HBD 1, PSA 24.92, QED 0.8
Compound (SMILES): COc1ccc(-c2cn3cc(C)ccc3n2)cc1F
InChIKey: BKKCRNAPVHDICT-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 256.28, ALogP 3.46, HBA 3, HBD 0, PSA 26.53, QED 0.7
Compound (SMILES): CCN1CCN(c2nn3c(=O)c4ccccc4nc3c3ccccc23)CC1
InChIKey: JIXXDSXYICGICA-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 359.43, ALogP 2.54, HBA 6, HBD 0, PSA 53.74, QED 0.41
Compound (SMILES): c1cc(-c2nsc(-c3ccncc3)n2)ccn1
InChIKey: RJDDHKWIIGWQNR-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 240.29, ALogP 2.66, HBA 5, HBD 0, PSA 51.56, QED 0.69
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccccc1-c1ccccc1NC(=O)COc1ccccc1C
InChIKey: OFOZKSSUGYERJQ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 480.56, ALogP 6.01, HBA 4, HBD 2, PSA 76.66, QED 0.31
Compound (SMILES): CCc1ccc(-n2c(SCc3ccccc3C)nc3[nH]ncc3c2=O)cc1
InChIKey: CNDALLATMBHCSZ-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 376.49, ALogP 4.27, HBA 5, HBD 1, PSA 63.57, QED 0.42
Compound (SMILES): O=C(O)c1ccc(Nc2nc(-c3cc4ccccc4oc3=O)cs2)cc1O
InChIKey: OAWLITOZLRAKJG-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 380.38, ALogP 4.06, HBA 7, HBD 3, PSA 112.66, QED 0.46
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2nc(O)cc(C(=O)Nc3ccc(C)c(S(=O)(=O)N(CC)CC)c3)c2c1
InChIKey: PKZYRHFEKYGKNJ-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 548.69, ALogP 3.56, HBA 7, HBD 2, PSA 136.98, QED 0.4
Compound (SMILES): Cc1ccc(C2CCN(C(=O)Nc3ccccc3)C2)cc1
InChIKey: AQAHUNCWGUYMGM-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 280.37, ALogP 4.02, HBA 1, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): Cc1cccc(/C=C(\C(=O)C(=O)O)c2ccc3ccccc3n2)c1
InChIKey: UREVJWGMFDQGHP-VBKFSLOCSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 317.34, ALogP 3.74, HBA 3, HBD 1, PSA 67.26, QED 0.59
Compound (SMILES): CN(C)C(=O)c1ccc(-c2ccc3ncnc(NCc4cccnc4)c3c2)cc1
InChIKey: QYQAMHSXJSIXIJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 383.46, ALogP 4.01, HBA 5, HBD 1, PSA 71.01, QED 0.56
Compound (SMILES): CC(Sc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2)C(N)=O
InChIKey: IOUSKUNIAJXTBA-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 383.48, ALogP 2.23, HBA 7, HBD 1, PSA 95.8, QED 0.55
Compound (SMILES): c1csc(CSc2nc3ccccc3s2)c1
InChIKey: BHSZYUPWABCLRW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 263.41, ALogP 4.65, HBA 4, HBD 0, PSA 12.89, QED 0.64
Compound (SMILES): Cn1nc(C(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2c1=O
InChIKey: CHXVTKKTFZMIJT-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 347.3, ALogP 3.2, HBA 4, HBD 1, PSA 63.99, QED 0.77
Compound (SMILES): CCOC(=O)/C(=C\C=C\c1ccccc1)NC(=O)c1ccccc1
InChIKey: LQUHLWOIFJBMDX-FPIZNTTDSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 321.38, ALogP 3.58, HBA 3, HBD 1, PSA 55.4, QED 0.5
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CSc2ccc(-c3ccccc3OC)nn2)CC1
InChIKey: HHOKRJMNBAVFSX-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 416.5, ALogP 2.55, HBA 7, HBD 0, PSA 84.86, QED 0.67
Compound (SMILES): CC1CCN(S(=O)(=O)c2cnc(Cl)c(Br)c2)CC1
InChIKey: KEGWMVZQSFVNSE-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 353.67, ALogP 2.92, HBA 3, HBD 0, PSA 50.27, QED 0.77
Compound (SMILES): Cc1cccc2cc(C#N)c(SCCN3CCCCC3)nc12.Cl
InChIKey: UUMGCUSERRNLJL-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 311.45, ALogP 3.99, HBA 4, HBD 0, PSA 39.92, QED 0.8
Compound (SMILES): O=C(Nc1cccnc1)C1CCCN1S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: UBAZERFGPLEHPL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 400.29, ALogP 3.18, HBA 4, HBD 1, PSA 79.37, QED 0.86
Compound (SMILES): CN(C)c1ccc(C(=O)OCC(=O)N2CCCCCC2)cc1
InChIKey: FMSPEDKPDWDUGJ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 304.39, ALogP 2.31, HBA 4, HBD 0, PSA 49.85, QED 0.8
Compound (SMILES): CCOC(=O)c1sc2nc(CSCC(=O)OCc3ccc(C(=O)OC)o3)nc(O)c2c1C
InChIKey: ROCDSTISGVINIB-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 480.52, ALogP 3.24, HBA 12, HBD 1, PSA 138.05, QED 0.36
Compound (SMILES): O=C(NCCN1CCN(c2ccccc2)CC1)C1(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: CVZWMJQQIQCLOR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 447.99, ALogP 2.58, HBA 5, HBD 1, PSA 69.72, QED 0.71
Compound (SMILES): CCCOc1ccc(Cl)cc1/C=C1/C(=O)ON=C1C
InChIKey: SRLAMYKRTPCXHO-XYOKQWHBSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 279.72, ALogP 3.44, HBA 4, HBD 0, PSA 47.89, QED 0.63
Compound (SMILES): CCOc1cc(N(CC)CC)ccc1/C=C(/C#N)c1nc2ccccc2[nH]1
InChIKey: ULSCMDQVFOATJJ-LGMDPLHJSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 360.46, ALogP 4.87, HBA 4, HBD 1, PSA 64.94, QED 0.61
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)CN1C(=O)CCS(=O)(=O)c2ccccc21
InChIKey: BBMQYIHORWVDLI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 408.86, ALogP 2.5, HBA 5, HBD 1, PSA 92.78, QED 0.84
Compound (SMILES): Cc1ccc(NC(=O)c2cnc(SCC(=O)NCC3CCCO3)n(C)c2=O)cc1
InChIKey: DAIPDOXLWBVQHX-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 30900 nM (pChEMBL 4.510000228881836)
Descriptors: MW 416.5, ALogP 1.73, HBA 7, HBD 2, PSA 102.32, QED 0.53
Compound (SMILES): C=CCOC(=O)/C(=C\c1ccccc1)NC(=O)c1ccc(C)cc1
InChIKey: KZGJJBRVZYHZGR-NBVRZTHBSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 321.38, ALogP 3.5, HBA 3, HBD 1, PSA 55.4, QED 0.5
Compound (SMILES): CC(=O)Oc1ccc(Nc2ccccc2)cc1
InChIKey: NKTAIXUWRAJQFA-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 227.26, ALogP 3.36, HBA 3, HBD 1, PSA 38.33, QED 0.65
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2oc3cc(C)cc(C)c3c2C)CC1
InChIKey: YHHCKDRRVYAGKY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 378.47, ALogP 4.33, HBA 4, HBD 0, PSA 45.92, QED 0.68
Compound (SMILES): CC1CC(=O)N(C)c2cc([N+](=O)[O-])ccc2N1
InChIKey: ORKMIGLGUAICGQ-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 235.24, ALogP 1.76, HBA 4, HBD 1, PSA 75.48, QED 0.59
Compound (SMILES): CCOC(=O)CN1C(=O)/C(=C2\SC(=S)N(NC(=O)c3cccnc3)C2=O)c2ccccc21
InChIKey: KYKRDWMFIVDTJX-MSUUIHNZSA-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 468.52, ALogP 1.91, HBA 8, HBD 1, PSA 108.91, QED 0.4
Compound (SMILES): COc1cc(-c2nc3ccc(Cl)cn3c2Nc2ccc3c(c2)OCCO3)ccc1O
InChIKey: FORWZMHKVUGVDT-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 423.86, ALogP 4.88, HBA 7, HBD 2, PSA 77.25, QED 0.49
Compound (SMILES): O=C(Nc1noc2ccccc12)c1cccc(Cl)c1Cl
InChIKey: QVUWTGUMLGWBHM-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 307.14, ALogP 4.39, HBA 3, HBD 1, PSA 55.13, QED 0.76
Compound (SMILES): Cl.O=C1CC(N2CCN(Cc3ccccc3)CC2)C(=O)N1c1ccc2c(c1)OCCO2
InChIKey: SDBGJVMSIXDCRA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 407.47, ALogP 1.91, HBA 6, HBD 0, PSA 62.32, QED 0.72
Compound (SMILES): COCCN1C(=O)c2[nH]nc(-c3c(C)cc(C)cc3O)c2C1c1cccc(O)c1
InChIKey: TZPNLMOFUDDMOY-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 393.44, ALogP 3.3, HBA 5, HBD 3, PSA 98.68, QED 0.62
Compound (SMILES): COc1ccc(C2C3=C(O)CCCC3=Nc3nc(C(F)(F)F)nn32)c(OC)c1OC
InChIKey: GDBVHESGGLRPRL-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 424.38, ALogP 3.99, HBA 8, HBD 1, PSA 90.99, QED 0.8
Compound (SMILES): Cc1nc(S)c(C#N)c(-c2ccccc2)c1C(=O)Nc1ccccc1
InChIKey: HBBBOKGZOSQNAT-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 345.43, ALogP 4.47, HBA 4, HBD 2, PSA 65.78, QED 0.69
Compound (SMILES): O=[N+]([O-])c1ccccc1OCCCOc1cccc2cccnc12
InChIKey: RMUJWQCQUNZRSE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 324.34, ALogP 3.99, HBA 5, HBD 0, PSA 74.49, QED 0.37
Compound (SMILES): COc1cc(C(=S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc(OC)c1O
InChIKey: ALYOKVANRLSMPO-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 448.59, ALogP 4.49, HBA 5, HBD 1, PSA 45.17, QED 0.56
Compound (SMILES): Cc1cccc(N2CCc3c2nc2ccccc2c3N)c1.O=C(O)C(=O)O
InChIKey: YSDUPDLKCLZQNR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 275.36, ALogP 3.82, HBA 3, HBD 1, PSA 42.15, QED 0.73
Compound (SMILES): CCc1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)cc1
InChIKey: FWUXGHDSUCMRBM-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 361.47, ALogP 2.5, HBA 3, HBD 1, PSA 69.72, QED 0.82
Compound (SMILES): COC(=O)c1ccccc1NC(=O)Cc1nc(-c2ccc(OC)cc2)no1
InChIKey: MCQAGZZKDICXAD-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 367.36, ALogP 2.71, HBA 7, HBD 1, PSA 103.55, QED 0.67
Compound (SMILES): O=[N+]([O-])c1ccc(O)c2ncccc12
InChIKey: RJIWZDNTCBHXAL-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 190.16, ALogP 1.85, HBA 4, HBD 1, PSA 76.26, QED 0.55
Compound (SMILES): CCN(CC)c1ccc(C2C3CCCCC3(O)CCN2CC(=O)Nc2ccccc2)cc1
InChIKey: JLTGEHTYNHUIRG-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 435.61, ALogP 4.84, HBA 4, HBD 2, PSA 55.81, QED 0.65
Compound (SMILES): CC1CC(c2ccccc2)n2nc(NC(=O)CCc3ccccc3)nc2N1
InChIKey: AYPOGAKWEVZOEN-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 361.45, ALogP 3.64, HBA 5, HBD 2, PSA 71.84, QED 0.73
Compound (SMILES): N#Cc1cccc(-c2cn(S(=O)(=O)c3ccc(Cl)cc3)nc2N)c1
InChIKey: BDNFTYIAYLWGGU-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 358.81, ALogP 2.89, HBA 6, HBD 1, PSA 101.77, QED 0.78
Compound (SMILES): O=C(COc1ccccc1)Nc1ccc(Cl)cn1
InChIKey: ZEEHLCPNMCILEL-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 262.7, ALogP 2.75, HBA 3, HBD 1, PSA 51.22, QED 0.92