lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1C1NC(=O)NC(C)=C1C(C)=O
InChIKey: ZGOHIZMNXVJNSY-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 260.29, ALogP 1.91, HBA 3, HBD 2, PSA 67.43, QED 0.87
Compound (SMILES): CN1CCN(C(=O)C2=C[C@@H](c3ccc(C(F)(F)F)cc3)C[C@@H](OCc3ccc(CO)cc3)O2)CC1
InChIKey: KGDILAILAZAFES-QPPBQGQZSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 490.52, ALogP 3.9, HBA 5, HBD 1, PSA 62.24, QED 0.67
Compound (SMILES): COc1cc(CNC2CCCC2)c(Br)cc1OC1CCCC1.Cl
InChIKey: YOMVSOTTZUQAGR-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 368.32, ALogP 4.81, HBA 3, HBD 1, PSA 30.49, QED 0.78
Compound (SMILES): CN(c1ncnc(N)c1[N+](=O)[O-])C1CCS(=O)(=O)C1
InChIKey: ZBNSPKYDIJJKFU-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 287.3, ALogP -0.41, HBA 8, HBD 1, PSA 132.32, QED 0.59
Compound (SMILES): O=S(=O)(c1ccc2nc(Nc3ccccc3)ccc2c1)N1CCCCC1
InChIKey: BSHSNTKOIOAOHM-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 367.47, ALogP 4.15, HBA 4, HBD 1, PSA 62.3, QED 0.75
Compound (SMILES): COC(=O)C(C)Sc1nnc(-c2ccncc2)o1
InChIKey: UXOBZJIFNOTFRQ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 265.29, ALogP 1.79, HBA 7, HBD 0, PSA 78.11, QED 0.62
Compound (SMILES): O=C(CCN1C(=O)/C(=C/c2cccs2)SC1=S)Nc1ccc(C(=O)O)cc1
InChIKey: UJYVFXUXYFDAFT-UVTDQMKNSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 418.52, ALogP 3.68, HBA 6, HBD 2, PSA 86.71, QED 0.55
Compound (SMILES): O=C(CCSc1ccc(Cl)cc1)c1cccs1
InChIKey: YTGVKXLJZYLKML-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 282.82, ALogP 4.77, HBA 3, HBD 0, PSA 17.07, QED 0.58
Compound (SMILES): CCN(CC)CCCNC(=O)c1sc2nc(-c3ccc(F)cc3)cn2c1C
InChIKey: WCINHGXSAOQBRE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 388.51, ALogP 3.97, HBA 5, HBD 1, PSA 49.64, QED 0.59
Compound (SMILES): Cc1ccccc1C(=O)NC(CC(C)C)C(=O)OCc1cc(=O)n2cc(Br)ccc2n1
InChIKey: MWKXAJKETLTDKT-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 486.37, ALogP 3.65, HBA 6, HBD 1, PSA 89.77, QED 0.52
Compound (SMILES): CCC(=O)c1c(NCCc2ccccc2)cc(C)oc1=O
InChIKey: YAQJIIWVHXDPJO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 285.34, ALogP 3.2, HBA 4, HBD 1, PSA 59.31, QED 0.83
Compound (SMILES): Oc1ccc(O)c(Cc2nc3ccccc3s2)c1
InChIKey: ATJOCWHSJVOJDA-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 257.31, ALogP 3.3, HBA 4, HBD 2, PSA 53.35, QED 0.69
Compound (SMILES): COc1ccc(CNC(=O)C(C#N)c2nc3ccccc3nc2N2CCN(C)CC2)cc1
InChIKey: RDKXDOSGRJTQTN-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 430.51, ALogP 2.31, HBA 7, HBD 1, PSA 94.38, QED 0.64
Compound (SMILES): Oc1nncc2c3ccccc3n(Cc3ccccc3)c12
InChIKey: BXZMDFCSGHUUQF-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 275.31, ALogP 3.34, HBA 4, HBD 1, PSA 50.94, QED 0.61
Compound (SMILES): Cl.Fc1ccccc1CCNCc1cccc(Cl)c1Cl
InChIKey: QBSDAZSRERPWAX-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 298.19, ALogP 4.46, HBA 1, HBD 1, PSA 12.03, QED 0.8
Compound (SMILES): Nn1c(COc2ccccc2)nnc1SCC(=O)O
InChIKey: OXYOZBUCHLHGGJ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 280.31, ALogP 0.75, HBA 7, HBD 2, PSA 103.26, QED 0.59
Compound (SMILES): CCC(C)NC(=O)N1c2ccccc2Sc2ccccc21
InChIKey: NHKLPQPMWLPSAZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 298.41, ALogP 4.8, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): Cc1ccc2c(c1)c1c(n2CC(O)CN2CCC(C)CC2)CCCC1
InChIKey: DWCJGYVSROLRDX-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 340.51, ALogP 3.92, HBA 3, HBD 1, PSA 28.4, QED 0.91
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1nnc(NC(=O)COc2ccccc2F)s1
InChIKey: HPJXKVGKOJJICW-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 422.46, ALogP 2.52, HBA 7, HBD 1, PSA 101.49, QED 0.59
Compound (SMILES): Cc1ccccc1C(=O)NCCSc1ccccc1
InChIKey: MEFWZKXYBCMXPK-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 271.38, ALogP 3.52, HBA 2, HBD 1, PSA 29.1, QED 0.67
Compound (SMILES): CS(=O)(=O)N(CC(=O)NC1CCCC1)c1ccc2c(c1)OCCO2
InChIKey: XMMMCUBOOXYMDS-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 354.43, ALogP 1.28, HBA 5, HBD 1, PSA 84.94, QED 0.86
Compound (SMILES): Cc1cc(Oc2ccc(C#N)cc2)nc(NCc2ccccc2)n1
InChIKey: CJXJOWCLQIWLSJ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 316.36, ALogP 4.06, HBA 5, HBD 1, PSA 70.83, QED 0.77
Compound (SMILES): CCOc1cc(CNCCc2cccc(F)c2)ccc1OC.O=C(O)C(=O)O
InChIKey: MPDPHQSVKHGBQU-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 303.38, ALogP 3.57, HBA 3, HBD 1, PSA 30.49, QED 0.76
Compound (SMILES): O=C(CCC1CCCC1)Nc1cccn(Cc2ccccc2Br)c1=O
InChIKey: WUSMXJRRCYLRND-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 403.32, ALogP 4.57, HBA 3, HBD 1, PSA 51.1, QED 0.77
Compound (SMILES): COC(=O)C1=C(N)OC2=C(C(=O)CCC2)C1c1ccccc1OC
InChIKey: TZATVPBHQRGROM-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 329.35, ALogP 2.16, HBA 6, HBD 1, PSA 87.85, QED 0.86
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc3oc(Nc4ccc5c(c4)OCCO5)nc3c2)cc1
InChIKey: HKBFPIAHBQIBJT-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 453.48, ALogP 4.15, HBA 8, HBD 2, PSA 111.92, QED 0.45
Compound (SMILES): Cc1ccc(NC(=O)Nc2nnc(-c3ccncc3)s2)cc1C
InChIKey: RZRGPMAJCOAGSH-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 4389.27 nM (pChEMBL 5.360000133514404)
Descriptors: MW 325.4, ALogP 3.86, HBA 5, HBD 2, PSA 79.8, QED 0.77
Compound (SMILES): COC(=O)CNC(=O)Cc1c(F)cccc1Cl
InChIKey: MBDMYVCQNYEOCM-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 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 259.66, ALogP 1.31, HBA 3, HBD 1, PSA 55.4, QED 0.83
Compound (SMILES): Cc1nc2cc(NC(=O)CSc3nnc(C)s3)ccc2[nH]1
InChIKey: UQTQJJLLZAWXNL-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 319.42, ALogP 2.76, HBA 6, HBD 2, PSA 83.56, QED 0.72
Compound (SMILES): COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)Nc2cc(Cl)c(Cl)cc2Cl)c1OC
InChIKey: WSRJEDQQANBOEY-ONEGZZNKSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS hits for ATG4B inhibitors in a Phospholipase A2 assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 34100 nM (pChEMBL 4.46999979019165)
Descriptors: MW 466.73, ALogP 4.56, HBA 5, HBD 2, PSA 101.93, QED 0.46
Compound (SMILES): COc1cccc(OC)c1C(=O)Nc1nc(COc2ccccc2)cs1
InChIKey: IFFBSEHGHLXECR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 370.43, ALogP 3.99, HBA 6, HBD 1, PSA 69.68, QED 0.68
Compound (SMILES): COc1ccc(CNCCCSc2ncccn2)c(OC)c1.Cl
InChIKey: HODDCEQMSXXTMF-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 319.43, ALogP 2.77, HBA 6, HBD 1, PSA 56.27, QED 0.44
Compound (SMILES): C[C@H](NC(N)=O)C(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: KROZIKYJQZXWRW-ZDUSSCGKSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 390.47, ALogP 0.73, HBA 4, HBD 2, PSA 112.81, QED 0.8
Compound (SMILES): COc1ccc(-n2c(COc3ccc(C)cc3)nnc2SCC(N)=O)cc1
InChIKey: IXAGVOKKPLJQRD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 384.46, ALogP 2.74, HBA 7, HBD 1, PSA 92.26, QED 0.6
Compound (SMILES): Cl.OC(COCC1COc2ccccc2O1)CN1CCN(c2ccccn2)CC1
InChIKey: CGWSCIIATZEODD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 385.46, ALogP 1.42, HBA 7, HBD 1, PSA 67.29, QED 0.77
Compound (SMILES): CCN(CC)c1ccc2cc(C(=O)O)c(=O)oc2c1
InChIKey: WHCPTFFIERCDSB-UHFFFAOYSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Inhibition of MCT1 in human SiHa cells by lactate reporter assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 261.28, ALogP 2.34, HBA 4, HBD 1, PSA 70.75, QED 0.86
Compound (SMILES): CCc1ccc(-c2cn(-c3nc(C)cc(C)n3)c(=N)o2)cc1
InChIKey: ZWVYNBTVADDVFM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 294.36, ALogP 3.19, HBA 5, HBD 1, PSA 67.7, QED 0.81
Compound (SMILES): O=C(CN1C(=O)c2ccc(Br)cc2C1=O)NCC1CCCO1
InChIKey: TYOUVQLTBPZBAT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 367.2, ALogP 1.34, HBA 4, HBD 1, PSA 75.71, QED 0.82
Compound (SMILES): Nc1c([N+](=O)[O-])c(=O)sc2ccccc12
InChIKey: FKPWQUSJEKXGMN-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 222.22, ALogP 1.75, HBA 5, HBD 1, PSA 86.23, QED 0.59
Compound (SMILES): CCOC(=O)c1ccccc1Nc1cn(C(C)=O)c2ccccc12
InChIKey: SYRQXXIWUCYMTK-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 322.36, ALogP 4.22, HBA 5, HBD 1, PSA 60.33, QED 0.73
Compound (SMILES): CC(C)CCn1nnnc1CN1CCN(c2ccc(F)cc2)CC1
InChIKey: QBMSVMXOEPTPOM-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 332.43, ALogP 2.18, HBA 6, HBD 0, PSA 50.08, QED 0.81
Compound (SMILES): CC(=O)Nc1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)O)c2)cc1
InChIKey: QRRZWQODIIZPLL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 368.8, ALogP 2.8, HBA 4, HBD 3, PSA 112.57, QED 0.75
Compound (SMILES): Cc1ccc(C(=O)N2CC(C)OC(C)C2)c(Cl)c1
InChIKey: QQCLUILDHVMCAZ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 267.76, ALogP 2.9, HBA 2, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): O=C(NC(=S)NNS(=O)(=O)c1ccccc1)c1ccccc1[N+](=O)[O-]
InChIKey: LNABAYMRCUTEOR-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 380.41, ALogP 1.09, HBA 6, HBD 3, PSA 130.44, QED 0.4
Compound (SMILES): Cc1ccc(NCc2ccncc2)c(Br)c1.O=C(O)C(=O)O
InChIKey: WKHUPNRDYPTIGJ-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 277.17, ALogP 3.76, HBA 2, HBD 1, PSA 24.92, QED 0.92
Compound (SMILES): Cc1ccc(NC(=O)N2CCC(NC(=O)c3cccc(F)c3)CC2)cc1
InChIKey: QYHXZAXPTLMUEX-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 355.41, ALogP 3.56, HBA 2, HBD 2, PSA 61.44, QED 0.88
Compound (SMILES): O=C(O)c1c2c(nc3ccc(S(=O)(=O)N4CCC(C(=O)N5CCCCC5)CC4)cc13)CCCC2
InChIKey: MTYBWQHLBBYQTO-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 485.61, ALogP 3.23, HBA 5, HBD 1, PSA 107.88, QED 0.71
Compound (SMILES): COc1ccc(C(=O)CSc2nc(N)nc(SC)c2C#N)cc1
InChIKey: IPNNYCZSLAJWGS-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 346.44, ALogP 2.64, HBA 8, HBD 1, PSA 101.89, QED 0.48
Compound (SMILES): N#CC1=C(NCCc2ccccc2)C(=O)NCCC1
InChIKey: QSZDZNSBJFRLME-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 3332 nM (pChEMBL 5.480000019073486)
Descriptors: MW 255.32, ALogP 1.51, HBA 3, HBD 2, PSA 64.92, QED 0.86
Compound (SMILES): O=C(Nc1ncc(Cc2ccccc2Cl)s1)C1=NCCN1
InChIKey: IOQOTMJQIOAEGE-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 320.81, ALogP 2.33, HBA 5, HBD 2, PSA 66.38, QED 0.91
Compound (SMILES): N#CC1=C(N)Oc2c(oc(CO)cc2=O)C1c1cccs1
InChIKey: AWTDKQKZCHBNLU-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 302.31, ALogP 1.41, HBA 7, HBD 2, PSA 109.48, QED 0.87
Compound (SMILES): O=c1[nH]c2cccc(Cl)c2n(CCNc2ncc(C(F)(F)F)cc2Cl)c1=O
InChIKey: KFEMFJCWSUBSEN-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 419.19, ALogP 3.52, HBA 5, HBD 2, PSA 79.78, QED 0.63
Compound (SMILES): CNC(=O)c1cc(C(=O)c2ccc(Cl)cc2)c[nH]1
InChIKey: BDCXVTQPZMRSMB-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 262.7, ALogP 2.26, HBA 2, HBD 2, PSA 61.96, QED 0.83
Compound (SMILES): CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NCc2ccc3c(c2)OCO3)c1
InChIKey: FKHHLNMTBMFASA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 472.95, ALogP 3.82, HBA 5, HBD 1, PSA 84.94, QED 0.56
Compound (SMILES): CC(C)(C)NC(=O)c1ccc2c(c1)N(CC(=O)N1CCCCC1)C(=O)C(C)(C)O2
InChIKey: IJNQATRRFLPYRQ-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 401.51, ALogP 2.73, HBA 4, HBD 1, PSA 78.95, QED 0.84
Compound (SMILES): CC(=O)Nc1cccc(NC(=O)c2cc(C)on2)c1
InChIKey: HQXYQNGIPVOSPC-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 259.27, ALogP 2.19, HBA 4, HBD 2, PSA 84.23, QED 0.88
Compound (SMILES): CCCC1CCC(C2=N/C(=C\c3ccc(OC)c(OC)c3)C(=O)O2)CC1
InChIKey: RFJJWQSXBATIRL-ATVHPVEESA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 357.45, ALogP 4.61, HBA 5, HBD 0, PSA 57.12, QED 0.55
Compound (SMILES): CCOc1ccc(-n2cc(-c3ccccc3)c3c(S)ncnc32)cc1
InChIKey: FQZZLEWNNKENOE-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 347.44, ALogP 4.77, HBA 5, HBD 1, PSA 39.94, QED 0.43
Compound (SMILES): COCCCNC(=O)Cn1nnc(-c2ccc(NC(=O)c3ccc(F)cc3)cc2)n1
InChIKey: XGNQGGMOLRKSFO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 412.43, ALogP 1.88, HBA 7, HBD 2, PSA 111.03, QED 0.52
Compound (SMILES): CC(C)(C)c1ccc(/C=C/C(=O)NC2=NCCS2)cc1
InChIKey: MKBNQMCQEMJHFS-RMKNXTFCSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 288.42, ALogP 3.22, HBA 3, HBD 1, PSA 41.46, QED 0.85
Compound (SMILES): Cn1c(=O)n(C)c2cc([N+](=O)[O-])c(N3CCN(S(=O)(=O)c4ccc(C(C)(C)C)cc4)CC3)cc21
InChIKey: UZWGJDLCABKUNQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 487.58, ALogP 2.59, HBA 8, HBD 0, PSA 110.69, QED 0.41
Compound (SMILES): COc1ccccc1CNC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: VQSKMZIGTMILJX-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 317.39, ALogP 4.29, HBA 2, HBD 1, PSA 38.33, QED 0.76
Compound (SMILES): Cc1csc(NC(=O)C2CCCN(S(=O)(=O)c3ccc4c(c3)oc(=O)n4C)C2)n1
InChIKey: XNOVAFODQJFCBV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 436.52, ALogP 1.94, HBA 8, HBD 1, PSA 114.51, QED 0.67
Compound (SMILES): Cc1nc2ncnn2c(N2CCCC(C(=O)Nc3ccccc3Br)C2)c1C
InChIKey: RFFJOSOBHKSQEE-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 429.32, ALogP 3.36, HBA 6, HBD 1, PSA 75.42, QED 0.69
Compound (SMILES): CC(=O)Nc1ccc(OS(=O)(=O)c2cc(Cl)ccc2C)cc1
InChIKey: OIHAJNRPCDLFQQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 339.8, ALogP 3.37, HBA 4, HBD 1, PSA 72.47, QED 0.87
Compound (SMILES): CN(C)c1ccc(/C=C2\NC(=S)N(Cc3ccccc3)C2=O)cc1
InChIKey: ANCIYSVAHZBPLI-ATVHPVEESA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 337.45, ALogP 3.01, HBA 3, HBD 1, PSA 35.58, QED 0.69
Compound (SMILES): Cc1c(CN2CCCCC2C)c(=O)n(-c2ccccc2)n1C
InChIKey: UBOCNBKJCORLRE-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 299.42, ALogP 2.86, HBA 4, HBD 0, PSA 30.17, QED 0.87
Compound (SMILES): CC1CCN(C(S)=Nc2ccc(SC(F)F)cc2)CC1
InChIKey: OWIQBTYOKMMGRE-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 316.44, ALogP 4.65, HBA 2, HBD 1, PSA 15.6, QED 0.38
Compound (SMILES): O=C(OCn1ncc(Br)c(Br)c1=O)c1ccccc1Cl
InChIKey: SONRITFXFYRCJG-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 422.46, ALogP 3.24, HBA 5, HBD 0, PSA 61.19, QED 0.71
Compound (SMILES): CC(=O)Nc1ccc(Oc2ccc3[nH]c(C)nc3c2)cc1
InChIKey: SLVPQPIWUUYFGR-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 281.32, ALogP 3.62, HBA 3, HBD 2, PSA 67.01, QED 0.77
Compound (SMILES): COc1ccc2nc(O)c(CN(CCO)S(=O)(=O)c3ccc4c(c3)OCCO4)cc2c1
InChIKey: SRHZGOZLFMDSQV-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 446.48, ALogP 1.9, HBA 8, HBD 2, PSA 118.42, QED 0.57
Compound (SMILES): CC(=O)Nc1nc(O)c2ncn(COCCOC(C)=O)c2n1
InChIKey: VBHLKZHSCMQLTI-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 309.28, ALogP 0.03, HBA 9, HBD 2, PSA 128.46, QED 0.56
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(N4CCCC4)c([N+](=O)[O-])c3)CC2)cc1
InChIKey: CVJQWWOJESCTBB-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 486.59, ALogP 3.47, HBA 6, HBD 0, PSA 104.07, QED 0.46
Compound (SMILES): COc1ccc(NC(=O)C2=C(C)NC(=O)NC2c2ccccc2[N+](=O)[O-])cc1
InChIKey: IXAMQJJYXORUKY-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 382.38, ALogP 2.87, HBA 5, HBD 3, PSA 122.6, QED 0.54
Compound (SMILES): Cc1cc(NC(=O)c2ccc(Br)o2)ccc1NC(=O)c1ccco1
InChIKey: TYTSLKMXVLNVLW-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 389.21, ALogP 4.45, HBA 4, HBD 2, PSA 84.48, QED 0.69
Compound (SMILES): COc1ccc(N2CCn3c2nc2c3c(=O)n(CCc3ccccc3)c(=O)n2C)cc1
InChIKey: YBAJQIFMJKHZTH-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 417.47, ALogP 2.3, HBA 8, HBD 0, PSA 74.29, QED 0.5
Compound (SMILES): CCOc1cc(NC(=O)c2ccc(OC)cc2)c(OCC)cc1N=C(S)NCCCN1CCOCC1
InChIKey: JVOCCYOYQOSUMJ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 516.66, ALogP 3.97, HBA 7, HBD 3, PSA 93.65, QED 0.17
Compound (SMILES): C#CCn1c(S(=O)(=O)Cc2ccc(C)cc2)nc(-c2ccccc2)c1-c1ccccc1
InChIKey: GQOMALJFAKJXAC-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 426.54, ALogP 5.13, HBA 4, HBD 0, PSA 51.96, QED 0.4
Compound (SMILES): CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)COc1ncnc2ccccc12
InChIKey: URURRCQXDBTDMB-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 418.38, ALogP 3.12, HBA 5, HBD 1, PSA 84.42, QED 0.67
Compound (SMILES): C=CCNC(=O)C1CC1(c1ccccc1)c1ccccc1
InChIKey: SMOWIYACDSMUPZ-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 277.37, ALogP 3.29, HBA 1, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)Cc2ccccc2)CC1
InChIKey: SBYVJDYMADKTRV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 385.9, ALogP 3.58, HBA 3, HBD 1, PSA 52.65, QED 0.86
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NCCOc2ccc(Cl)cc2C)cc1
InChIKey: LQPUANPDHDTIDD-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 382.87, ALogP 2.96, HBA 4, HBD 2, PSA 84.5, QED 0.72
Compound (SMILES): Cc1cc(C)nc(SCC[S+]([O-])Cc2ccc(Cl)cc2)n1
InChIKey: PKXHLEFJHRCLRS-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 340.9, ALogP 3.79, HBA 4, HBD 0, PSA 48.84, QED 0.46
Compound (SMILES): O=C(Cc1ccccc1)OCc1ccccc1
InChIKey: MIYFJEKZLFWKLZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 226.28, ALogP 2.97, HBA 2, HBD 0, PSA 26.3, QED 0.75
Compound (SMILES): c1ccc(CCn2nnc3ccccc32)cc1
InChIKey: GBHXISDJTKHBFA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 223.28, ALogP 2.67, HBA 3, HBD 0, PSA 30.71, QED 0.68
Compound (SMILES): COc1ccc(CCN(C)C(S)=Nc2ccc(SC(F)F)cc2)cc1OC
InChIKey: HFWKRXZNQNQNHK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 412.53, ALogP 5.11, HBA 4, HBD 1, PSA 34.06, QED 0.28
Compound (SMILES): CC(C)(C)C(=O)Nc1ccc(C(=O)Nc2cccc(Oc3ccc(C(=O)O)c(C(=O)O)c3)c2)cc1
InChIKey: HCLJPFVORKYBCL-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of STriatal-Enriched Phosphatase (STEP) in the dual-specificity protein-tyrosine phosphatase VHR Inhibition Assay. (Class of assay: confirmatory) 
Measurement: IC50 = 38400 nM (pChEMBL 4.420000076293945)
Descriptors: MW 476.49, ALogP 5.11, HBA 5, HBD 4, PSA 142.03, QED 0.37
Compound (SMILES): CCn1cc(/C=C(\NC(=O)c2ccc(OC)c(OC)c2)C(=O)NCCN2CCOCC2)c2ccccc21
InChIKey: FNQAQOYIBYFBON-QJOMJCCJSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 506.6, ALogP 2.9, HBA 7, HBD 2, PSA 94.06, QED 0.41
Compound (SMILES): NC(=O)CSc1nnc(-c2ccccc2F)n1C1CC1
InChIKey: ORLULVDIPWFSCI-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 292.34, ALogP 2, HBA 5, HBD 1, PSA 73.8, QED 0.86
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)C1CCN(S(=O)(=O)c2ccc(Br)s2)CC1
InChIKey: WPTXSJFKHQJZBY-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 487.4, ALogP 3.32, HBA 6, HBD 1, PSA 84.94, QED 0.72
Compound (SMILES): O=C(Nc1cccc(O)c1)c1noc2c1CCCCC2
InChIKey: NGIDRSHKVCGPBN-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 272.3, ALogP 2.9, HBA 4, HBD 2, PSA 75.36, QED 0.82
Compound (SMILES): COc1ccc(N2CCN(C(=O)CN(C)S(=O)(=O)c3ccc4c(c3)c(=O)n(C)c(=O)n4C)CC2)cc1
InChIKey: FGTRUXACBABCOS-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 515.59, ALogP 0.22, HBA 9, HBD 0, PSA 114.16, QED 0.46
Compound (SMILES): CCC(C)NC(=O)CSc1nc2c(sc3ccccc32)c(=O)n1CCCN1CCOCC1
InChIKey: YLHOUFKEPYKAKF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 474.65, ALogP 3.34, HBA 8, HBD 1, PSA 76.46, QED 0.38
Compound (SMILES): O=c1n(Cc2ccc(F)cc2)nc2n1-c1ccccc1SC2
InChIKey: LLYBAAWTZPTLKR-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 15923.2 nM (pChEMBL 4.800000190734863)
Descriptors: MW 313.36, ALogP 2.83, HBA 5, HBD 0, PSA 39.82, QED 0.73