lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccccc1N=C(S)N(CCCN1CCOCC1)Cc1cn(C)c2ccccc12
InChIKey: RYCATPIUCIAASG-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 466.65, ALogP 4.72, HBA 5, HBD 1, PSA 42.23, QED 0.28
Compound (SMILES): Cc1[nH]c2ccccc2c1C(=O)CN1CCC(C)CC1
InChIKey: GJUXIAJLOGPNCR-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 270.38, ALogP 3.39, HBA 2, HBD 1, PSA 36.1, QED 0.87
Compound (SMILES): CCn1c(SCC(=O)c2ccc3c(c2)OCCO3)nnc1-c1ccco1
InChIKey: DDVIUSOZXLGSJN-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 371.42, ALogP 3.3, HBA 8, HBD 0, PSA 79.38, QED 0.49
Compound (SMILES): O=C(COC(=O)COc1ccccc1[N+](=O)[O-])Nc1cccc(Br)c1
InChIKey: DDEATMGLBPBDDQ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 409.19, ALogP 2.92, HBA 6, HBD 1, PSA 107.77, QED 0.43
Compound (SMILES): O=C(Oc1cc2oc(=O)c3c(c2cc1Cl)CCCC3)c1cccs1
InChIKey: VPNLQGVNVIVIQW-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 360.82, ALogP 4.61, HBA 5, HBD 0, PSA 56.51, QED 0.38
Compound (SMILES): Cc1ccc(C(C#N)c2ccc(C(=O)c3ccc(F)cc3)cc2)cc1
InChIKey: GUKLNCCRZXVGHO-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 329.37, ALogP 5.02, HBA 2, HBD 0, PSA 40.86, QED 0.63
Compound (SMILES): Cc1cc(S(=O)(=O)n2cnc3cc([N+](=O)[O-])ccc32)ccc1Cl
InChIKey: RBQNKXIGWOKQSS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 351.77, ALogP 3.14, HBA 6, HBD 0, PSA 95.1, QED 0.53
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)c2ccc3c(c2)N(Cc2ccc(C)cc2)CCS3)CC1
InChIKey: GMRGQNMQECITFA-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 453.61, ALogP 4.46, HBA 5, HBD 1, PSA 61.88, QED 0.72
Compound (SMILES): Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)C(C)Oc3ccccc3F)cc2)n1
InChIKey: AHNFHGGCLUIVBR-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 444.49, ALogP 3.44, HBA 6, HBD 2, PSA 110.28, QED 0.58
Compound (SMILES): Cc1cc2c(ncn2Cc2ccccc2)c(NS(C)(=O)=O)c1C
InChIKey: RHYYIIBUXGVRNI-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 329.43, ALogP 3.07, HBA 4, HBD 1, PSA 63.99, QED 0.8
Compound (SMILES): Cc1ccc(CCC(=O)Nc2ccccc2C(=O)O)o1
InChIKey: GVXVYMOCAAWBNQ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 273.29, ALogP 2.86, HBA 3, HBD 2, PSA 79.54, QED 0.88
Compound (SMILES): Cc1ccc(S(=O)(=O)N(Cc2cc3cccc(C)c3nc2O)c2ccccc2)cc1
InChIKey: LJFPBQUUYGNYGL-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 418.52, ALogP 4.95, HBA 4, HBD 1, PSA 70.5, QED 0.5
Compound (SMILES): CCOc1ccc(N2C(=O)CC(NC3CCN(C(=O)c4ccc(F)cc4)CC3)C2=O)cc1
InChIKey: ODEGUFVMNIDHPZ-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 439.49, ALogP 2.75, HBA 5, HBD 1, PSA 78.95, QED 0.7
Compound (SMILES): Cc1ccc(CNc2ccc3c(c2)ncn3C(C)(C)C)cc1
InChIKey: KABXZKHLNRPNTQ-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 293.41, ALogP 4.71, HBA 3, HBD 1, PSA 29.85, QED 0.76
Compound (SMILES): CCN(CC)CCCNC(CC(=O)Nc1cccc([N+](=O)[O-])c1)C(=O)O
InChIKey: JSCMWLRJVUGITK-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 366.42, ALogP 1.7, HBA 6, HBD 3, PSA 124.81, QED 0.29
Compound (SMILES): COc1ccc2nc(SCC(=O)NN)cc(C)c2c1
InChIKey: JJVTWQSDQIMXRW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 277.35, ALogP 1.63, HBA 5, HBD 2, PSA 77.24, QED 0.38
Compound (SMILES): O=C(CSc1nnc(C2CC2)n1Cc1ccco1)NCC(F)(F)F
InChIKey: GHMMBDXEKUKWQQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 360.36, ALogP 2.57, HBA 6, HBD 1, PSA 72.95, QED 0.77
Compound (SMILES): CCOC(=O)N1CCC(Nc2ccc3nnc(-c4ccccc4)n3n2)CC1
InChIKey: TUKZYKWROKQDBO-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 366.43, ALogP 2.82, HBA 7, HBD 1, PSA 84.65, QED 0.76
Compound (SMILES): CCCC1(c2ccccc2)NC(=O)N(CC(=O)Nc2cc(OC)cc(OC)c2)C1=O
InChIKey: RSOGPLNLPQJFAQ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 411.46, ALogP 2.89, HBA 5, HBD 2, PSA 96.97, QED 0.65
Compound (SMILES): COc1ccc(CCNC(=O)C2CCCN(c3nn4c(=O)cc(C)nc4s3)C2)cc1OC
InChIKey: LXKWJHWNWWABSB-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 457.56, ALogP 2.05, HBA 9, HBD 1, PSA 98.06, QED 0.58
Compound (SMILES): Cc1cc(C)nc(SCc2nc3ccccc3n2C)n1
InChIKey: ZORMOJCLJXWBNR-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 284.39, ALogP 3.27, HBA 5, HBD 0, PSA 43.6, QED 0.55
Compound (SMILES): Cc1cccnc1NC(=O)C12CCC(C)(C(=O)O1)C2(C)C
InChIKey: PDPTZEGRKJUPCD-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 288.35, ALogP 2.45, HBA 4, HBD 1, PSA 68.29, QED 0.85
Compound (SMILES): CC1CC(C)CN(C(=O)c2cc3cc(Br)cc(Br)c3o2)C1
InChIKey: LKZMKXQIYSQRFC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 415.13, ALogP 5.08, HBA 2, HBD 0, PSA 33.45, QED 0.65
Compound (SMILES): CCCN1CCN(c2nc3c(N)ncn(CC(O)CO)c-3n2)CC1
InChIKey: YSJNFJLUVKZXRZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 335.41, ALogP -0.75, HBA 9, HBD 3, PSA 116.56, QED 0.63
Compound (SMILES): Cc1ccccc1NC(=O)CSCC(=O)Nc1ccccc1C
InChIKey: DHYCAOLRSQPKFW-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 328.44, ALogP 3.61, HBA 3, HBD 2, PSA 58.2, QED 0.85
Compound (SMILES): COc1cc(Cl)cc(/C=C/c2ccc3ccccc3n2)c1OC(C)=O
InChIKey: XSJNSKSCPUPVFT-CSKARUKUSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 353.81, ALogP 4.99, HBA 4, HBD 0, PSA 48.42, QED 0.49
Compound (SMILES): CCCC(=O)N1CCN(c2ccc(NC(=O)c3ccco3)cc2)CC1
InChIKey: QFQJVLXUCRVNTA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 341.41, ALogP 2.98, HBA 4, HBD 1, PSA 65.79, QED 0.91
Compound (SMILES): Cc1ccc2cccc(OCC(=O)Nc3ccc4c(c3)OCO4)c2n1
InChIKey: SQUQHBQEZZDGIJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 336.35, ALogP 3.29, HBA 5, HBD 1, PSA 69.68, QED 0.79
Compound (SMILES): CCCN(CCC)C(=O)c1ccc2c(c1)N(Cc1ccccc1)C(=O)C[S+]2[O-]
InChIKey: PNQOKZXFDAIPBL-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 398.53, ALogP 3.6, HBA 3, HBD 0, PSA 63.68, QED 0.67
Compound (SMILES): CCOc1ccc2nc(O)c(CN(Cc3ccco3)C(=O)c3ccc(Br)cc3)cc2c1
InChIKey: YVYUSCHLRYEEBG-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 481.35, ALogP 5.54, HBA 5, HBD 1, PSA 75.8, QED 0.38
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NC(=O)C(C)Oc3ccc(Cl)cc3)cc2)no1
InChIKey: UTSZWNHJYWXBEE-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 435.89, ALogP 3.84, HBA 6, HBD 2, PSA 110.53, QED 0.58
Compound (SMILES): Cn1c(=O)oc2ccc(C(=O)CSc3nnnn3-c3ccccc3)cc21
InChIKey: OAYCKVDVLHIMJJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 367.39, ALogP 2.08, HBA 9, HBD 0, PSA 95.81, QED 0.39
Compound (SMILES): COc1ccc(CN2CCSc3sccc3C2=O)cc1
InChIKey: CILVVIBERKZCSS-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 305.42, ALogP 3.5, HBA 4, HBD 0, PSA 29.54, QED 0.87
Compound (SMILES): COc1cccc2[nH]c3c(N4CCCCC4)ncnc3c12
InChIKey: HRWWUQCXYSWKAR-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 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 282.35, ALogP 3.11, HBA 4, HBD 1, PSA 54.04, QED 0.78
Compound (SMILES): N#Cc1ccc(CSCC(=O)NN=C2CCCC2)cc1
InChIKey: HHWRCTLIGDWLRQ-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 287.39, ALogP 2.84, HBA 4, HBD 1, PSA 65.25, QED 0.85
Compound (SMILES): CC(=O)OC(C(=O)NC1CCCCC1)c1ccncc1
InChIKey: YVPNZBGAFNZGTL-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 276.34, ALogP 2.13, HBA 4, HBD 1, PSA 68.29, QED 0.86
Compound (SMILES): Cc1ccc(OCc2nc(-c3ccccn3)no2)cc1
InChIKey: PUNAQZOUQOWUQK-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 267.29, ALogP 3.02, HBA 5, HBD 0, PSA 61.04, QED 0.73
Compound (SMILES): COc1cc(/C=C2/C(=N)N3C=CSC3=NC2=O)ccc1OCCCOc1c(C)cccc1C
InChIKey: KRPZAWZPWQRPPA-RSPUHVBCSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 463.56, ALogP 4.94, HBA 6, HBD 1, PSA 84.21, QED 0.44
Compound (SMILES): CCCC(=O)N1CC(=O)Nc2ccc(Br)cc2C1c1ccc(F)cc1
InChIKey: WVOUQBRGOMGVGC-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 405.27, ALogP 4.26, HBA 2, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): CCCc1nc2sc3c(=O)n(N)cnc3c2c2c1COC(C)(C)C2
InChIKey: JISYQPSPCWWDMW-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 344.44, ALogP 2.52, HBA 7, HBD 1, PSA 83.03, QED 0.72
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2cc(C)nn2-c2nc(C)cc(C)n2)c1
InChIKey: HHBBFYFMZRXIIC-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 442.55, ALogP 2.87, HBA 7, HBD 1, PSA 110.08, QED 0.6
Compound (SMILES): COc1ccccc1-n1cnc2cc(C(=O)NC3CCCC3)ccc21
InChIKey: YRKVFMGCPDTBKX-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 335.41, ALogP 3.71, HBA 4, HBD 1, PSA 56.15, QED 0.79
Compound (SMILES): Cc1cc(NC(=O)Cn2nc3c(cc2=O)CCCC3)ccc1Br
InChIKey: DTPUVDBCJFYUDK-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 376.25, ALogP 2.83, HBA 4, HBD 1, PSA 63.99, QED 0.9
Compound (SMILES): O=C(O)c1ccc(NCc2nc3ccccc3n2Cc2ccccc2)cc1
InChIKey: BICCDARBUKIKMR-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 357.41, ALogP 4.39, HBA 4, HBD 2, PSA 67.15, QED 0.54
Compound (SMILES): Cl.Fc1ccc(C2=CSC3=NCCN23)cc1
InChIKey: MHTWYAKCQLEFPA-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 220.27, ALogP 2.54, HBA 3, HBD 0, PSA 15.6, QED 0.72
Compound (SMILES): Cc1c(C(=O)CN2CCOCC2)[nH]c2ccccc12
InChIKey: BUJFKTQPZUHBDL-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 258.32, ALogP 1.99, HBA 3, HBD 1, PSA 45.33, QED 0.86
Compound (SMILES): COC(=O)/C=C1/N=C(Nc2nc(C)cc(C)n2)N(c2ccc(C)c(C)c2)C1=O
InChIKey: OWMRWDGXQKFWPW-MHWRWJLKSA-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 379.42, ALogP 2.58, HBA 7, HBD 1, PSA 96.78, QED 0.65
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(C(=O)CC(C)C)CC2)cc1
InChIKey: LOWXKVGPKJYSOO-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: PUBCHEM_BIOASSAY: E3 Ligase dose-response_384. (Class of assay: confirmatory) [Related pubchem assays: 1444 (E3 Ligase_dose response), 1442 (E3 Ligase_dose response), 1230 (E3 Ligase HTS_1536)]
Measurement: EC50 = 7170 nM (pChEMBL 5.139999866485596)
Descriptors: MW 324.45, ALogP 1.87, HBA 3, HBD 0, PSA 57.69, QED 0.85
Compound (SMILES): Cc1noc(C)c1CSc1nnc(-c2ccccc2)n1N
InChIKey: RCRUANIDDPUJEV-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 301.38, ALogP 2.56, HBA 7, HBD 1, PSA 82.76, QED 0.59
Compound (SMILES): COc1ccc(Cc2nnc(N=Nc3c(O)[nH]c4ccc(Br)cc34)nc2O)cc1
InChIKey: XRJVEQHIZVQEAX-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 455.27, ALogP 4.54, HBA 8, HBD 3, PSA 128.87, QED 0.38
Compound (SMILES): COc1ccccc1-n1c(SCC(=O)O)nc2sc3c(c2c1=O)CCC3
InChIKey: PGDSVVUNJYSMBE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 388.47, ALogP 3.12, HBA 7, HBD 1, PSA 81.42, QED 0.53
Compound (SMILES): Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1
InChIKey: ZFBAEXLSHQJXBH-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 424.44, ALogP -1.32, HBA 10, HBD 2, PSA 159.56, QED 0.41
Compound (SMILES): COc1ccc(OC)c(C(=O)c2coc3ccc(O)c(CN4CCOCC4)c23)c1
InChIKey: HEFRYOSFVSUCDR-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 397.43, ALogP 3.22, HBA 7, HBD 1, PSA 81.37, QED 0.64
Compound (SMILES): CNC(=O)COC(=O)c1ccc(NC(=O)CC#N)cc1
InChIKey: PEMNPSFRSKNXQM-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 275.26, ALogP 0.44, HBA 5, HBD 2, PSA 108.29, QED 0.76
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-]
InChIKey: KXAYZAIEUONHJL-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 330.36, ALogP 1.4, HBA 6, HBD 0, PSA 98.98, QED 0.58
Compound (SMILES): Cc1c(CN2CCC(CO)(CCOc3ccccc3)CC2)[nH]c2ccc(Cl)cc12
InChIKey: QFFCLOOUBDASLM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 412.96, ALogP 5.17, HBA 3, HBD 2, PSA 48.49, QED 0.56
Compound (SMILES): CCCOc1ccccc1C1C(C(=O)OC)=CN(C(C)C)C=C1C(=O)OC
InChIKey: WZKICMABNAGRMR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 373.45, ALogP 3.4, HBA 6, HBD 0, PSA 65.07, QED 0.68
Compound (SMILES): O=C(O)c1ccccc1C(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: ZEXMAJYUENLTBN-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 344.8, ALogP 3, HBA 3, HBD 1, PSA 60.85, QED 0.93
Compound (SMILES): O=C(NCC1CCCCC1)c1ccco1
InChIKey: ZRZIOXGPJXUTCA-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 207.27, ALogP 2.59, HBA 2, HBD 1, PSA 42.24, QED 0.83
Compound (SMILES): Fc1ccccc1N=C(S)N(CCN1CCCCCC1)Cc1cccs1
InChIKey: PHAOVWURJWMRRR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 391.58, ALogP 5.18, HBA 3, HBD 1, PSA 18.84, QED 0.42
Compound (SMILES): COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCN4CCOCC4)C3c3ccc(Cl)cc3)oc12
InChIKey: MYTXTRUXXPLHJZ-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 496.95, ALogP 4.01, HBA 7, HBD 1, PSA 92.45, QED 0.49
Compound (SMILES): COc1ccc(C2C(C#N)=C(N)Nc3onc(C(C)(C)C)c32)c(OC)c1
InChIKey: JVZASMHLKUXMCN-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 354.41, ALogP 3.24, HBA 7, HBD 2, PSA 106.33, QED 0.87
Compound (SMILES): CCOc1ccc(NC(=O)c2ccccc2OCC(=O)c2ccccc2)cc1
InChIKey: VNNNCNRQUIZZGH-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 375.42, ALogP 4.6, HBA 4, HBD 1, PSA 64.63, QED 0.58
Compound (SMILES): Cc1c(S(=O)(=O)Nc2ccc3c(c2)OCCO3)c(=O)n(C)c(=O)n1C
InChIKey: BXLFZRJNSCEIJL-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 367.38, ALogP -0.04, HBA 8, HBD 1, PSA 108.63, QED 0.82
Compound (SMILES): COCCn1c(-c2cc(OC)c(OC)c(OC)c2)nc2oc3ccccc3c(=O)c2c1=O
InChIKey: ABKCFISXPHPMMD-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 438.44, ALogP 2.84, HBA 9, HBD 0, PSA 102.02, QED 0.41
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(=O)C2CCC(=O)N(C3CCCCCC3)C2)CC1
InChIKey: VFWHWSYWYCRRLJ-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 432.01, ALogP 4.26, HBA 3, HBD 0, PSA 43.86, QED 0.67
Compound (SMILES): CCOC(=O)N1CCOCCOCCN(C(=O)OCC)CCOCC1
InChIKey: RUMUQXZUKWOQMH-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 362.42, ALogP 0.97, HBA 7, HBD 0, PSA 86.77, QED 0.72
Compound (SMILES): Cc1ccsc1-c1nnc(S)n1CC(C)C
InChIKey: IMWGXVPWTZIDRL-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 253.4, ALogP 3.26, HBA 5, HBD 1, PSA 30.71, QED 0.85
Compound (SMILES): O=C1Nc2cc(Cl)c(Cl)cc2N(O)N1c1ccc(Cl)c(Cl)c1
InChIKey: QMXITSUWIUBICJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 379.03, ALogP 5.46, HBA 3, HBD 2, PSA 55.81, QED 0.69
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(S)=NCc2ccco2)CC1
InChIKey: GQFUPFFSXYFHBP-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 349.89, ALogP 3.85, HBA 3, HBD 1, PSA 31.98, QED 0.52
Compound (SMILES): CN(Cc1ncc[nH]1)Cc1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCO2
InChIKey: CVUXZONGLNYKRY-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 387.44, ALogP 3.62, HBA 6, HBD 1, PSA 68.2, QED 0.55
Compound (SMILES): O=c1c2ccccc2nc(N2CCN(c3ccccc3)CC2)n1Cc1ccccc1
InChIKey: JOABREFNWOBFQX-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 396.49, ALogP 3.77, HBA 5, HBD 0, PSA 41.37, QED 0.53
Compound (SMILES): Cc1csc(NC(=O)c2ccc3ccccc3n2)n1
InChIKey: ZXLDSLCUIHEUDZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 269.33, ALogP 3.25, HBA 4, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): O=C(CNS(=O)(=O)c1ccccc1)OCc1cccc([N+](=O)[O-])c1
InChIKey: ZSFXJNZYJFDAKR-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 350.35, ALogP 1.62, HBA 6, HBD 1, PSA 115.61, QED 0.46
Compound (SMILES): O=C(COc1ccc2ccc(=O)oc2c1)Nc1ccc(N2CCOCC2)cc1
InChIKey: SYYMKXOSSXZWPK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 380.4, ALogP 2.65, HBA 6, HBD 1, PSA 81.01, QED 0.69
Compound (SMILES): Cc1ccc2[nH]c3c(N4CCCCCC4)ncnc3c2c1
InChIKey: OOCYOQPXYLFKIH-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 280.38, ALogP 3.8, HBA 3, HBD 1, PSA 44.81, QED 0.74
Compound (SMILES): CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(N2CC(C)OC(C)C2)s1
InChIKey: NXXZBCDIJZJWGE-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 444.6, ALogP 2.69, HBA 8, HBD 0, PSA 93.64, QED 0.7
Compound (SMILES): Cc1cc(SCC(=O)Nc2ccccc2C)nc(C)n1
InChIKey: PRXHYUYDKGYOGN-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 287.39, ALogP 3.13, HBA 4, HBD 1, PSA 54.88, QED 0.69
Compound (SMILES): CC(C)NC(=O)CN(CCc1ccccc1)S(C)(=O)=O
InChIKey: XPMMLNFXMNKMCG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 298.41, ALogP 1.02, HBA 3, HBD 1, PSA 66.48, QED 0.82
Compound (SMILES): C=C(C)COc1ccc(-c2nc(N)ncc2-c2ccccc2OC)c(O)c1
InChIKey: RCTKUXTUNFRIHB-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 363.42, ALogP 4.06, HBA 6, HBD 2, PSA 90.49, QED 0.64
Compound (SMILES): COc1ccccc1CCNC(=O)c1cc(-c2ccncc2)nc2ccc(Br)cc12
InChIKey: YDUGUCMWXUKPFU-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 462.35, ALogP 5.04, HBA 4, HBD 1, PSA 64.11, QED 0.44
Compound (SMILES): O=C(CNC(=O)C(c1ccccc1)c1ccccc1)OCC(=O)c1cccs1
InChIKey: AOOXRQICLYSGKU-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 393.46, ALogP 3.42, HBA 5, HBD 1, PSA 72.47, QED 0.47
Compound (SMILES): O=C(NCCO)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccc(Br)cc1
InChIKey: GNXIRVUGZMFDAJ-DHDCSXOGSA-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 433.26, ALogP 2.06, HBA 5, HBD 3, PSA 96.89, QED 0.61
Compound (SMILES): CC1CN(C(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)CC(C)O1
InChIKey: WMUUYNXKQNWRTB-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 458.96, ALogP 2.31, HBA 6, HBD 0, PSA 93.22, QED 0.63
Compound (SMILES): O=C(CC1C(=O)NCCN1C(=O)Nc1ccccc1)Nc1ccc2c(c1)OCCO2
InChIKey: NEPQLIWXSFHTQR-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 410.43, ALogP 1.82, HBA 5, HBD 3, PSA 109, QED 0.71
Compound (SMILES): COc1ccc(CCN=C(S)Nc2cccc(C)c2)cc1
InChIKey: YGKWIXMIKUFAOJ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 300.43, ALogP 3.94, HBA 2, HBD 2, PSA 33.62, QED 0.5
Compound (SMILES): CCCN(Cc1ccc(N(CC)CC)cc1)CC1CC1
InChIKey: WEVDWQPCAHFKGF-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. (Class of assay: confirmatory) 
Measurement: Potency = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 274.45, ALogP 4.15, HBA 2, HBD 0, PSA 6.48, QED 0.67
Compound (SMILES): CCCCCOc1ccc(C2C(C(C)=O)=C(C)Nc3ncnn32)cc1OC
InChIKey: SKAIHRKSQHDYOZ-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 370.45, ALogP 3.73, HBA 7, HBD 1, PSA 78.27, QED 0.71
Compound (SMILES): N=C1/C(=C\c2ccc(OC(=O)c3ccccc3Cl)cc2)C(=O)N=C2SC(N3CCOCC3)=NN12
InChIKey: ZDOMZRVESVPONP-DIZYVDBLSA-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 495.95, ALogP 3.47, HBA 8, HBD 1, PSA 107.65, QED 0.39
Compound (SMILES): COc1ccc(C(=O)OCC(=O)N2CCCCC2)cc1[N+](=O)[O-]
InChIKey: ZYINGGGJAYNCGZ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 322.32, ALogP 1.77, HBA 6, HBD 0, PSA 98.98, QED 0.47