lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(N2CCN(C(=O)CSc3nnc(-c4ccccc4Cl)[nH]3)CC2)cc1
InChIKey: JIZASMCDWCAGBB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 443.96, ALogP 3.57, HBA 6, HBD 1, PSA 74.35, QED 0.59
Compound (SMILES): CCOc1ccc(NC(=O)Cn2c(=O)n(-c3ccccc3)c(=O)c3ccc(C(=O)NCc4ccc5c(c4)OCO5)cc32)cc1
InChIKey: UKZUVBOBQKBNPL-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 592.61, ALogP 3.85, HBA 9, HBD 2, PSA 129.89, QED 0.27
Compound (SMILES): Cc1cc(C)c2sc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)nc2c1
InChIKey: FGPRIMJBVVNGSY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 415.54, ALogP 3.95, HBA 5, HBD 1, PSA 79.37, QED 0.7
Compound (SMILES): Cc1ccc(Cn2c(=O)n(CCCC(=O)NCc3ccccc3Cl)c(=O)c3ccccc32)cc1
InChIKey: UTXNYZHHFULMLS-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 475.98, ALogP 4.27, HBA 5, HBD 1, PSA 73.1, QED 0.41
Compound (SMILES): COc1cc(-c2nc3[nH]cnn3c2Nc2ccc(C(C)C)cc2)ccc1O
InChIKey: IOTPAEUIRJBBFU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 363.42, ALogP 4.31, HBA 6, HBD 3, PSA 87.47, QED 0.49
Compound (SMILES): COc1cccc(COC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCOCC2)c1OC
InChIKey: IKSOVYORRZWSHZ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 504.61, ALogP 3.07, HBA 8, HBD 0, PSA 94.61, QED 0.51
Compound (SMILES): O=C(Nc1ccccc1Cl)C1CCN(c2nc3ccccc3nc2C(F)(F)F)CC1
InChIKey: BMTWSMWOQVSJCL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 434.85, ALogP 5.16, HBA 4, HBD 1, PSA 58.12, QED 0.62
Compound (SMILES): Cc1ccc(C(=O)c2c3ccc([N+](=O)[O-])cc3[n+]([O-])n2CCCN)cc1.O=C(O)C(F)(F)F
InChIKey: WZBNRSBGBXWVGT-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 354.37, ALogP 2.07, HBA 6, HBD 1, PSA 118.1, QED 0.24
Compound (SMILES): Cc1cc2ccc(=O)oc2cc1OC[C@@H](O)C(C)(C)O
InChIKey: XJMBBROBLMVDFP-CYBMUJFWSA-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 278.3, ALogP 1.61, HBA 5, HBD 2, PSA 79.9, QED 0.83
Compound (SMILES): O=C(COc1ccc(Cl)cc1)NCC(c1ccco1)S(=O)(=O)c1ccc(F)cc1
InChIKey: RSVPCVBCSHSZBK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 437.88, ALogP 3.78, HBA 5, HBD 1, PSA 85.61, QED 0.54
Compound (SMILES): N#Cc1nc(Nc2ccc3ccccc3c2)nc(NC2CCCC2)n1
InChIKey: JDQWCWDZYAWALD-UHFFFAOYSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay. (Class of assay: confirmatory) [Related pubchem assays: 1476 (Cruzain without detergent), 1478 (Cruzain with detergent)]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 330.4, ALogP 3.99, HBA 6, HBD 2, PSA 86.52, QED 0.75
Compound (SMILES): Cc1ccc(C(=O)N(Cc2ccco2)c2ccccn2)cc1
InChIKey: YSYIACKWELNPOX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 292.34, ALogP 3.83, HBA 3, HBD 0, PSA 46.34, QED 0.73
Compound (SMILES): CCOC(=O)c1c(C)n(-c2ccccc2)c2ccc(OC(=O)COc3ccccc3)cc12
InChIKey: RQPRFABYIJKFQR-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 429.47, ALogP 5.1, HBA 6, HBD 0, PSA 66.76, QED 0.3
Compound (SMILES): CCc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)c[nH]2)cc1
InChIKey: JBXUGJDSRHXQPG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 361.47, ALogP 3, HBA 3, HBD 2, PSA 82.27, QED 0.86
Compound (SMILES): COc1ccc(CC(N)C(=O)NC2C(CO)OC(n3cnc4c(N(C)C)ncnc43)C2O)cc1.Cl.Cl
InChIKey: MKSVFGKWZLUTTO-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 471.52, ALogP -0.79, HBA 11, HBD 4, PSA 160.88, QED 0.33
Compound (SMILES): Cc1ccc(-c2nc(C[S+]([O-])CC(=O)N3CCN(c4cccc(Cl)c4)CC3)c(C)o2)cc1
InChIKey: QCPRPUDBAGNXBO-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 472.01, ALogP 4.21, HBA 5, HBD 0, PSA 72.64, QED 0.5
Compound (SMILES): O=C(COC(=O)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1)NCc1ccco1
InChIKey: YRSQLKSJBUCUGE-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 475.35, ALogP 2.85, HBA 6, HBD 1, PSA 105.92, QED 0.62
Compound (SMILES): Cc1ccc2nc3c(c(Nc4ccc(C)c(C)c4)c2c1)CCC3
InChIKey: LNKHGWFCSWRXFG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 302.42, ALogP 5.39, HBA 2, HBD 1, PSA 24.92, QED 0.69
Compound (SMILES): CCc1ccc(CNC(=O)C(CC)n2ccc3cc(S(=O)(=O)N4CCCCC4)ccc32)cc1
InChIKey: HRGAYWPIHNCMEI-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 467.64, ALogP 4.65, HBA 4, HBD 1, PSA 71.41, QED 0.52
Compound (SMILES): COc1cccc(Cn2c(=O)n(Cc3ccccc3)c(=O)c3c2c2cc(OC)ccc2n3C)c1
InChIKey: MIORXEMJMIHXKO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 455.51, ALogP 3.77, HBA 7, HBD 0, PSA 67.39, QED 0.39
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCNCc2ccccc2)C1c1cccc([N+](=O)[O-])c1
InChIKey: TWQXYZMHAJNPCQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 465.51, ALogP 3.34, HBA 8, HBD 2, PSA 119.8, QED 0.25
Compound (SMILES): CCc1c(C)nc2nc(SCc3ccccc3)nn2c1O
InChIKey: ZMAOOOJJMVOOHI-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 300.39, ALogP 2.99, HBA 6, HBD 1, PSA 63.31, QED 0.75
Compound (SMILES): O=C(CCC(=O)N1CCN(c2ccccn2)CC1)c1ccc(Cl)s1
InChIKey: AQAPFQYMYRAXTI-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 363.87, ALogP 3.11, HBA 5, HBD 0, PSA 53.51, QED 0.77
Compound (SMILES): CCOC(=O)C1CCN(C(=O)c2ccc(NC(=O)c3nsc4ccccc34)cc2)CC1
InChIKey: BAXFCQYKZWFVLP-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 437.52, ALogP 3.96, HBA 6, HBD 1, PSA 88.6, QED 0.61
Compound (SMILES): COc1ccccc1C(=O)n1nc(-c2ccco2)nc1NCc1ccc(Cl)cc1
InChIKey: MJQQMDDMRYABJP-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 408.85, ALogP 4.5, HBA 7, HBD 1, PSA 82.18, QED 0.51
Compound (SMILES): CCOc1ccc(NC(=O)Cn2c(=O)n(-c3cccc(Cl)c3)c(=O)c3c2c2cc(C)ccc2n3C)cc1
InChIKey: ZUWJYHLSXQEBNZ-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 516.99, ALogP 4.64, HBA 7, HBD 1, PSA 87.26, QED 0.36
Compound (SMILES): N#Cc1cccc(NC(=O)N2CC3(CCN(C(=O)c4ccco4)CC3)C2)c1
InChIKey: UAGOFTOAYXBMTN-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 = 9457.4 nM (pChEMBL 5.019999980926514)
Descriptors: MW 364.4, ALogP 2.92, HBA 4, HBD 1, PSA 89.58, QED 0.89
Compound (SMILES): CCOc1cc(C2c3c(oc4cc(C)cc(C)c4c3=O)C(=O)N2CCO)ccc1O
InChIKey: CGDOHLHWMQJYTF-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 409.44, ALogP 3.05, HBA 6, HBD 2, PSA 100.21, QED 0.67
Compound (SMILES): CCOC(=O)c1cc(C)n(CC2CCC(C(=O)Nc3ccccc3OC)CC2)c1C
InChIKey: BNGDLGJIIRLSPS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 412.53, ALogP 4.74, HBA 5, HBD 1, PSA 69.56, QED 0.67
Compound (SMILES): CCOc1ccc(NC(=O)CSc2nnc3scc(-c4ccccc4)n23)cc1
InChIKey: NOTFMOWDGUDUDK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 410.52, ALogP 4.59, HBA 7, HBD 1, PSA 68.52, QED 0.45
Compound (SMILES): COc1ccc(-c2cc3[nH]c(N)cc(=O)n3n2)cc1
InChIKey: PPJWKWAPCSUNCW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 256.26, ALogP 1.28, HBA 5, HBD 2, PSA 85.41, QED 0.72
Compound (SMILES): CC1CCc2onc(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)c2C1
InChIKey: NLIZXMGPLIAIKR-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 393.41, ALogP 3.78, HBA 4, HBD 0, PSA 49.58, QED 0.78
Compound (SMILES): Cn1cc(S(=O)(=O)c2ccccc2)c(=O)c2cc(F)c(N3CCCCCC3)cc21
InChIKey: GXOKJABDSHZWTB-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 414.5, ALogP 3.89, HBA 5, HBD 0, PSA 59.38, QED 0.65
Compound (SMILES): COc1ccc(CC(=O)Oc2ccc(F)c(F)c2)cc1S(=O)(=O)N1CCOCC1
InChIKey: CHPMIVBULIWCKZ-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: TRFRET-based cell-based high throughput dose response assay for biased ligands (antagonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: IC50 > 64580 nM (pChEMBL 4.190000057220459)
Descriptors: MW 427.43, ALogP 2.14, HBA 6, HBD 0, PSA 82.14, QED 0.52
Compound (SMILES): CCOc1ccccc1N1CC(c2nc3ccccc3n2CCCCOc2cc(C)ccc2C)CC1=O
InChIKey: RFJBQDLSPKQFMX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 497.64, ALogP 6.43, HBA 5, HBD 0, PSA 56.59, QED 0.24
Compound (SMILES): Brc1ccccc1-n1ncc2c1ncn1nc(Cc3ccccc3)nc21
InChIKey: PMUYGWQXWICQOP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 405.26, ALogP 3.82, HBA 6, HBD 0, PSA 60.9, QED 0.46
Compound (SMILES): Cl.Oc1ccc(Cl)cc1CNCc1ccc(F)cc1
InChIKey: VNGNJSKSYGZLFX-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for agonists of the Oxytocin Receptor (OXTR). (Class of assay: confirmatory) [Related pubchem assays: 2435 (Primary screen (OXTR agonists in singlicate)), 434991 (Counterscreen (V1R agonists in triplicate)), 2482 (Summary (OXTR agonists)), 434963 (Confirmation screen (OXTR agonists in triplicate))]
Measurement: EC50 = 15541 nM (pChEMBL 4.809999942779541)
Descriptors: MW 265.71, ALogP 3.47, HBA 2, HBD 2, PSA 32.26, QED 0.89
Compound (SMILES): Cc1ccc(S(=O)(=O)c2cn(C)c3cc(N4CCOCC4)c(F)cc3c2=O)c(C)c1
InChIKey: UZWZHROGTFKFBP-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 430.5, ALogP 2.96, HBA 6, HBD 0, PSA 68.61, QED 0.64
Compound (SMILES): Nc1c(Cl)cc(C2=NCCn3nc4ccccc4c32)cc1Cl
InChIKey: QPHCYMCCARYUNH-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 331.21, ALogP 3.78, HBA 4, HBD 1, PSA 56.2, QED 0.69
Compound (SMILES): Cc1ccc(CN(C(=O)COc2ccc(Cl)c(C)c2)C2CCS(=O)(=O)C2)o1
InChIKey: YIBJFNCAYYJZFB-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 411.91, ALogP 3.14, HBA 5, HBD 0, PSA 76.82, QED 0.73
Compound (SMILES): COc1cccc(Nc2cc(C)nc3nc(-c4ccc(Cl)cc4)nn23)c1
InChIKey: CTAHXQAHTPEKJW-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 365.82, ALogP 4.51, HBA 6, HBD 1, PSA 64.34, QED 0.58
Compound (SMILES): COc1ccccc1NC(=O)C1=C(C)Nc2nc3ccccc3n2C1c1cccc(Br)c1
InChIKey: IQTZOUQBVDFPNG-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 489.37, ALogP 5.74, HBA 5, HBD 2, PSA 68.18, QED 0.38
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(=O)Cn2nc(C)c3sc4ccccc4c3c2=O)CC1
InChIKey: WDSJBXDSZOQEBL-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 466.99, ALogP 4.23, HBA 6, HBD 0, PSA 58.44, QED 0.45
Compound (SMILES): O=C(c1ccco1)N1CCC[C@@]2(CCN(c3ccncc3)C2)C1
InChIKey: MXIWXHVXCBUHOM-SFHVURJKSA-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 311.38, ALogP 2.81, HBA 4, HBD 0, PSA 49.58, QED 0.86
Compound (SMILES): COc1ccc(CNC(=O)CCCn2nc(C)c3sc4ccccc4c3c2=O)cc1OC
InChIKey: SLUWQUQPWOLKPT-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 451.55, ALogP 4.03, HBA 7, HBD 1, PSA 82.45, QED 0.44
Compound (SMILES): COCC(=O)N1CCC2(CC1)CCN(c1cccc(-c3ccccc3)c1)CC2
InChIKey: MGSKSMISRGKKRO-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 378.52, ALogP 4.21, HBA 3, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): CC1C(=O)Nc2ccc(S(=O)(=O)NCCc3ccc(Cl)cc3)cc2NC1=O
InChIKey: IIANMHZTPOQQAX-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 407.88, ALogP 2.39, HBA 4, HBD 3, PSA 104.37, QED 0.66
Compound (SMILES): Cc1nc2ccccn2c(=O)c1NC(=O)c1ccc(C(F)(F)F)cc1
InChIKey: QMHLFMZXGMDHQD-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 347.3, ALogP 3.27, HBA 4, HBD 1, PSA 63.47, QED 0.77
Compound (SMILES): Cn1c(SCc2cccc(F)c2)nc2c([nH]c3ccccc32)c1=O
InChIKey: WRCDMROSJAMMNR-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 339.4, ALogP 3.85, HBA 4, HBD 1, PSA 50.68, QED 0.46
Compound (SMILES): CCOc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)c[nH]2)cc1
InChIKey: OREUKTIQQZJYJL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 377.47, ALogP 2.84, HBA 4, HBD 2, PSA 91.5, QED 0.81
Compound (SMILES): COc1ccc(C2c3c(n(C)c4ccccc34)C(=O)N2CC(=O)Nc2ccc(C)cc2Cl)cc1
InChIKey: WAKOPYXXOGQXQG-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 473.96, ALogP 5.33, HBA 4, HBD 1, PSA 63.57, QED 0.43
Compound (SMILES): COc1ccc(-c2ccccc2[C@H]2[C@@H]3C=CC[C@@H](C)[C@@H]3C(=O)N2Cc2ccccc2)cc1
InChIKey: MIRBLGAOWVRILZ-YGLGWZAOSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 423.56, ALogP 6.27, HBA 2, HBD 0, PSA 29.54, QED 0.45
Compound (SMILES): CC1(C)Cc2ccccc2C(C(=O)c2ccccc2)=N1
InChIKey: AFZNXKGYUBSKPV-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 263.34, ALogP 3.69, HBA 2, HBD 0, PSA 29.43, QED 0.76
Compound (SMILES): CN(C)CCNC(=O)C(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CCC2
InChIKey: VNCAPHFFVQHRRL-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 436.56, ALogP 1.51, HBA 6, HBD 2, PSA 98.82, QED 0.67
Compound (SMILES): CC(C)(C)OC(=O)[C@@H](CCC(=O)N1CCN(c2ccc(C#N)cc2)CC1)n1c(=S)[nH]c2ccccc2c1=O
InChIKey: ISXDIHCPFKHOFE-HSZRJFAPSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Inhibitors ELISA Secondary Assay. (Class of assay: confirmatory) [Related pubchem assays: 713 (Primary dose response assay preceding this ELISA secondary assay.), 629 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 533.65, ALogP 3.94, HBA 8, HBD 1, PSA 111.43, QED 0.38
Compound (SMILES): COc1ccc(CNC(=O)C2CCCN(C(=O)c3cnn(-c4ccc(F)cc4)c3-n3cccc3)C2)cc1
InChIKey: WBOGZBOWERYYKY-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 501.56, ALogP 3.98, HBA 6, HBD 1, PSA 81.39, QED 0.42
Compound (SMILES): CCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1CC(O)COc1ccccc1
InChIKey: JWUZXDRQFLIFBO-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 387.44, ALogP 0.7, HBA 9, HBD 2, PSA 103.31, QED 0.59
Compound (SMILES): CC(CC(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccccc1
InChIKey: IXRYRQHRSUIURV-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 386.52, ALogP 3.99, HBA 3, HBD 1, PSA 66.48, QED 0.82
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(Cc2nnc(-c3ccc4c(c3)OCO4)o2)CC1
InChIKey: KULUHOOSGCNFFA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 412.88, ALogP 3.75, HBA 7, HBD 0, PSA 63.86, QED 0.65
Compound (SMILES): Cc1oc(-c2ccc(Cl)cc2)nc1C[S+]([O-])CC(=O)NCCc1ccccc1
InChIKey: JVLOSMQHSFBAKL-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 416.93, ALogP 3.91, HBA 4, HBD 1, PSA 78.19, QED 0.56
Compound (SMILES): Cc1cccc(CN2CCc3c([nH]c4ccccc34)C2)c1
InChIKey: ZMBBOEIGIAUJKY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 276.38, ALogP 4.03, HBA 1, HBD 1, PSA 19.03, QED 0.75
Compound (SMILES): O=C1[C@@H]2[C@H]3[C@H](O)[C@H](O)C/C(=N/OC[C@@H](O)COCc4ccco4)[C@H]3CC[C@H]2C(=O)N1c1ccc(F)cc1F
InChIKey: ZBOVGIDRVOKEKJ-JDYIPYQNSA-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 534.51, ALogP 1.77, HBA 9, HBD 3, PSA 142.03, QED 0.34
Compound (SMILES): COc1ccccc1N1CCN(c2ccc(=O)n(CC(=O)NCc3ccc(OC(C)C)cc3)n2)CC1
InChIKey: COYTVJWECKOXGQ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 491.59, ALogP 2.68, HBA 8, HBD 1, PSA 88.93, QED 0.49
Compound (SMILES): CCCNC(=O)c1ccc(N2CCC3(CC2)CC(c2cccc(Br)c2)=NO3)c(NC(=O)c2cccc(OC)c2)c1
InChIKey: HBDFLKHBVVJNFN-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 605.53, ALogP 6.01, HBA 6, HBD 2, PSA 92.26, QED 0.33
Compound (SMILES): CCn1c(=O)n(CC)c2cc(N3CCCCC3)c(NC(=O)Nc3ccccc3C(F)(F)F)cc21
InChIKey: KQXSPINWJOSGMQ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 475.52, ALogP 5.5, HBA 5, HBD 2, PSA 71.3, QED 0.51
Compound (SMILES): Cc1ccc(CN(C)C(=O)C2CCN(C(=O)Nc3ccccc3)CC2)o1
InChIKey: HOZYLONAMVOYHL-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 355.44, ALogP 3.49, HBA 3, HBD 1, PSA 65.79, QED 0.91
Compound (SMILES): c1ccc(-c2cc3ncc4c(n3n2)-c2ccccc2OC4)cc1
InChIKey: LQEJJTMGDDBYPV-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 299.33, ALogP 3.96, HBA 4, HBD 0, PSA 39.42, QED 0.53
Compound (SMILES): Cl.Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1
InChIKey: LTKCXZGFJFAPLY-OERIEOFYSA-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 227.22, ALogP -1.53, HBA 7, HBD 3, PSA 110.6, QED 0.56
Compound (SMILES): CCOC(=O)c1ccc(CN(Cc2ccc(F)cc2)S(=O)(=O)c2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc2F)cc1
InChIKey: QYEZNKZTCHKZHV-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 632.61, ALogP 6.8, HBA 5, HBD 1, PSA 92.78, QED 0.15
Compound (SMILES): Cn1nnnc1SCCCNCc1cccc(OCc2ccc(F)cc2)c1
InChIKey: WZNIAVXJRSHVOD-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 387.48, ALogP 3.2, HBA 7, HBD 1, PSA 64.86, QED 0.43
Compound (SMILES): Cc1cc2nc(-c3cccc(NC(=O)COc4ccc(C(C)C)cc4)c3)oc2cc1C
InChIKey: ZHFVOFKWARNYAU-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 414.51, ALogP 6.25, HBA 4, HBD 1, PSA 64.36, QED 0.4
Compound (SMILES): Cc1cc(=O)n2nc(N3CCC(C(=O)Nc4ccc(C)c(Cl)c4)CC3)sc2n1
InChIKey: IEQXNJYRSCTVFP-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 417.92, ALogP 3.28, HBA 7, HBD 1, PSA 79.6, QED 0.71
Compound (SMILES): CCCc1cc(=O)[nH]c(Nc2cc(Cl)ccc2OC)n1
InChIKey: VNHQQKACTXOJGM-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 293.75, ALogP 3.13, HBA 4, HBD 2, PSA 67.01, QED 0.89
Compound (SMILES): O=C(CSc1nccn1Cc1ccccc1)Nc1nc2ccccc2s1
InChIKey: AUKQQQADWMRAEC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 380.5, ALogP 4.27, HBA 6, HBD 1, PSA 59.81, QED 0.51
Compound (SMILES): Cc1cccc(N2CCN(c3ncnc4c3nc3n4CCCCC3)CC2C)c1
InChIKey: PJEVCNLIJCPGMO-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 376.51, ALogP 3.58, HBA 6, HBD 0, PSA 50.08, QED 0.68
Compound (SMILES): COc1ccc(-c2noc(CCC(=O)NCCc3ccccc3)n2)cc1OC
InChIKey: PADXGRCZJWYMDU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 381.43, ALogP 3.05, HBA 6, HBD 1, PSA 86.48, QED 0.61