lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C2N(C(=O)c3ccccc3)CCN2C(=O)c2ccc(C)cc2)cc1
InChIKey: XHXNYVGMAMVMAA-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 400.48, ALogP 4.3, HBA 3, HBD 0, PSA 49.85, QED 0.66
Compound (SMILES): COc1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2Cc2ccco2)cc1OC
InChIKey: MJXBCSBMBHVZRT-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 450.52, ALogP 4.33, HBA 8, HBD 1, PSA 91.41, QED 0.38
Compound (SMILES): COc1c(Cl)cc(Cl)cc1C(=O)Nc1ccccc1N1CCN(C(C)=O)CC1
InChIKey: SHBNTPFTMXPADG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 422.31, ALogP 3.92, HBA 4, HBD 1, PSA 61.88, QED 0.81
Compound (SMILES): COC(=O)c1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)COc2ccc(Cl)cc2)cc1
InChIKey: YGONVMLLDYDXAE-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 525.99, ALogP 4.73, HBA 7, HBD 0, PSA 83.53, QED 0.37
Compound (SMILES): COc1ccc(N2CCN(c3ncnc4c3cnn4-c3ccc(C)cc3C)CC2)cc1
InChIKey: MKXVIYGNYABIER-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 414.51, ALogP 3.77, HBA 7, HBD 0, PSA 59.31, QED 0.51
Compound (SMILES): O=C(O)c1c(-c2ccccc2)oc2ccc(OCc3ccc(Cl)c(Cl)c3)cc12
InChIKey: OZIYTYNTNFDSFP-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 413.26, ALogP 6.68, HBA 3, HBD 1, PSA 59.67, QED 0.4
Compound (SMILES): COc1ccccc1NC(=O)C(C)NC(c1ccccc1)c1ccccc1
InChIKey: ITFMWEPQFUROGY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 360.46, ALogP 4.4, HBA 3, HBD 2, PSA 50.36, QED 0.66
Compound (SMILES): CCOC(=O)C1=C(Nc2ccc(OC)cc2)S/C(=C\c2ccc(OCC(=O)O)c(OCC)c2)C1=O
InChIKey: MYWMFDPIJHIZIY-MOSHPQCFSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 499.54, ALogP 4.1, HBA 9, HBD 2, PSA 120.39, QED 0.27
Compound (SMILES): CCc1cc2c(=O)c(-n3cnc4ccccc43)coc2cc1O
InChIKey: KHSMWQLOSRGSON-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 306.32, ALogP 3.4, HBA 5, HBD 1, PSA 68.26, QED 0.62
Compound (SMILES): COCCN(C(=O)COC(=O)C1CC1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: CDVZSZWZLIFEPF-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 430.46, ALogP 0.35, HBA 8, HBD 2, PSA 136.72, QED 0.55
Compound (SMILES): CN1CCN(c2ccc([N+](=O)[O-])cc2NC(=O)c2ccccc2Cl)CC1
InChIKey: WOGZFCMBPXJNFI-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 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 374.83, ALogP 3.25, HBA 5, HBD 1, PSA 78.72, QED 0.66
Compound (SMILES): N#Cc1ccc(OCc2nnc(SCC(=O)c3ccccc3)n2-c2ccccc2)cc1
InChIKey: UVASRTKYTLEFCW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 426.5, ALogP 4.69, HBA 7, HBD 0, PSA 80.8, QED 0.3
Compound (SMILES): CON=CNC(=O)C1=NOC(CNc2ncc(C(F)(F)F)cc2Cl)C1
InChIKey: NQOANFHWAGWBBY-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 379.73, ALogP 2.02, HBA 7, HBD 2, PSA 97.2, QED 0.45
Compound (SMILES): CCOC(=O)c1cc(CC)sc1NC(=O)c1ccc(N2C(=O)CCC2=O)cc1
InChIKey: KMLRZPOEMICNOF-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 400.46, ALogP 3.39, HBA 6, HBD 1, PSA 92.78, QED 0.59
Compound (SMILES): CC1CCc2c(sc3nnn(CCCCOc4ccc(Cl)cc4)c(=O)c23)C1
InChIKey: XBRQIHOEWOZWNA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 403.94, ALogP 4.49, HBA 6, HBD 0, PSA 57.01, QED 0.57
Compound (SMILES): CC1CC(C)CN(C(=O)CSc2nnc(-c3ccco3)o2)C1
InChIKey: ADKTZYATRMFBCT-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 321.4, ALogP 2.93, HBA 6, HBD 0, PSA 72.37, QED 0.81
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1C
InChIKey: QMIHPFYPJSDQGT-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 352.46, ALogP 1.32, HBA 4, HBD 0, PSA 66.92, QED 0.82
Compound (SMILES): CN(C)CCNc1oc(COc2ccc(Cl)cc2)nc1C#N
InChIKey: NMBOIMMQXLOFTQ-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 320.78, ALogP 2.75, HBA 6, HBD 1, PSA 74.32, QED 0.85
Compound (SMILES): Cc1ccsc1C(=O)OCc1nc(O)c2ccccc2n1
InChIKey: RDOCYNKMMKCFBQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 300.34, ALogP 3.06, HBA 6, HBD 1, PSA 72.31, QED 0.75
Compound (SMILES): CC(NCC(=O)NC(=O)NCc1ccco1)c1ccc(F)c(F)c1
InChIKey: SMMKYXDGUITHIW-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 337.33, ALogP 2.23, HBA 4, HBD 3, PSA 83.37, QED 0.75
Compound (SMILES): COc1ccccc1/C=C/C(=O)OCC(=O)NNC(=O)c1ccccc1
InChIKey: OJSZQDXSXYUHML-VAWYXSNFSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 354.36, ALogP 1.71, HBA 5, HBD 2, PSA 93.73, QED 0.47
Compound (SMILES): CCn1c(SCc2nc(O)c3c(-c4ccccc4)csc3n2)nnc1-c1ccc(Cl)cc1
InChIKey: QYGLXCAMZBOXSD-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 480.02, ALogP 6.29, HBA 8, HBD 1, PSA 76.72, QED 0.29
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C(=O)NCCc2ccc(OC)c(OC)c2)c1C
InChIKey: BQGDNNCVWPSFIY-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 374.44, ALogP 2.8, HBA 5, HBD 2, PSA 89.65, QED 0.69
Compound (SMILES): CCN(CC)CC.COc1ccc(-n2c(=S)[nH]c3c(sc(=S)n3-c3ccccc3)c2=O)c(OC)c1
InChIKey: YSSPLLWPKCERJN-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 = 37576 nM (pChEMBL 4.420000076293945)
Descriptors: MW 429.55, ALogP 4.65, HBA 8, HBD 1, PSA 61.18, QED 0.48
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CSc2nnc(COc3ccccc3)o2)CC1
InChIKey: SXNDKSAUNNXFHV-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 406.46, ALogP 2.04, HBA 8, HBD 0, PSA 98, QED 0.64
Compound (SMILES): CCC1(Cc2ccccc2)NC(=O)c2ccccc2O1
InChIKey: CXVCOIDGWFPMBV-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 267.33, ALogP 3.16, HBA 2, HBD 1, PSA 38.33, QED 0.93
Compound (SMILES): CCCCCC[S+]([O-])[C@H]1CS(=O)(=O)C[C@@H]1[S+]([O-])CCCCCC
InChIKey: XLALDRNIXLZYLY-TUKZGULFSA-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 384.63, ALogP 2.81, HBA 4, HBD 0, PSA 80.26, QED 0.38
Compound (SMILES): COC(=O)CNC(=O)COC(=O)c1cc(SC)ccc1Cl
InChIKey: FQDJKQKZCXDQQZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 331.78, ALogP 1.51, HBA 6, HBD 1, PSA 81.7, QED 0.63
Compound (SMILES): COc1ccccc1NC(=O)COc1cccc(-n2cnnn2)c1
InChIKey: SICGIPLRYIVFSJ-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 325.33, ALogP 1.69, HBA 7, HBD 1, PSA 91.16, QED 0.74
Compound (SMILES): COc1ccc2cc(C(=O)Nc3ccc(F)cc3)sc(=O)c2c1OC
InChIKey: FYJHMCRXPHNFQS-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 359.38, ALogP 3.67, HBA 5, HBD 1, PSA 64.63, QED 0.77
Compound (SMILES): C=CCN=C(S)Nc1cccc(N)c1
InChIKey: HWKFPIGVGLBKTI-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 207.3, ALogP 2.15, HBA 2, HBD 3, PSA 50.41, QED 0.23
Compound (SMILES): O=C(Nc1cccn(Cc2ccccc2)c1=O)NC1CCCCC1
InChIKey: IOVVUTWBBIFACT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 325.41, ALogP 3.35, HBA 3, HBD 2, PSA 63.13, QED 0.91
Compound (SMILES): Cn1c(N)c(C(=O)COC(=O)CCC2CCCC2)c(=O)n(C)c1=O
InChIKey: XTVRVTFZHKDYNQ-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 15481.42 nM (pChEMBL 4.809999942779541)
Descriptors: MW 337.38, ALogP 0.36, HBA 8, HBD 1, PSA 113.39, QED 0.59
Compound (SMILES): CCOC(=O)c1[nH]c2ccccc2c1NC(=O)Nc1ccc(OC)cc1
InChIKey: UEGDCCQZXNGBKN-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 353.38, ALogP 4, HBA 4, HBD 3, PSA 92.45, QED 0.6
Compound (SMILES): CCOc1ccc(OP2(=O)NC(=O)C=C(C)N2)cc1
InChIKey: FOPJVMGLVYKEKU-UHFFFAOYSA-N
Target: Thioredoxin peroxidase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: O97161
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade. (Class of assay: confirmatory) [Related pubchem assays: 448 ]
Measurement: Potency = 180 nM (pChEMBL 6.75)
Descriptors: MW 282.24, ALogP 2.2, HBA 4, HBD 2, PSA 76.66, QED 0.83
Compound (SMILES): CC(C)(C)NC(=O)c1oc2ccccc2c1NC(=O)c1ccc(F)cc1
InChIKey: XVCJJXJDCSUPNK-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 354.38, ALogP 4.35, HBA 3, HBD 2, PSA 71.34, QED 0.73
Compound (SMILES): Cc1cccc(-n2c(SCC(N)=O)nnc2-c2ccco2)c1
InChIKey: JBXHPPDRGUDHGW-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 314.37, ALogP 2.41, HBA 6, HBD 1, PSA 86.94, QED 0.73
Compound (SMILES): OC[C@@H]1O[C@@H](n2cnc3c(N[C@H]4CCC[C@@H]4O)ncnc32)[C@H](O)[C@H]1O
InChIKey: GYWXTRVEUURNEW-WSUJANCLSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 351.36, ALogP -1.24, HBA 10, HBD 5, PSA 145.78, QED 0.46
Compound (SMILES): Cc1cccc2cc(C(c3nnnn3C(C)(C)C)N3CCN(C(=O)c4ccco4)CC3)c(O)nc12
InChIKey: DZOGFCPFTIZXOT-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase BAP1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92560
Assay: PUBCHEM_BIOASSAY: BAP1 Enzyme inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 436 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 17282 nM (pChEMBL 4.760000228881836)
Descriptors: MW 475.55, ALogP 3.13, HBA 9, HBD 1, PSA 113.41, QED 0.48
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(NC(=O)N3CCSc4nc(C)cc(C)c43)cc2)c(Cl)c1
InChIKey: XVPKLVADBDAEOV-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 466.99, ALogP 6.06, HBA 4, HBD 2, PSA 74.33, QED 0.49
Compound (SMILES): CC(C)CNC(=O)NC(=O)COc1c(F)c(F)cc(F)c1F
InChIKey: JGFASDSGKBMRCN-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 322.26, ALogP 2.1, HBA 3, HBD 2, PSA 67.43, QED 0.64
Compound (SMILES): COc1ccccc1C1c2c(ncn(-c3ccccc3)c2=N)Oc2ccc3ccccc3c21
InChIKey: XQQREQRWWSPKLO-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) [Related pubchem assays: 1464, 1461 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 431.5, ALogP 5.8, HBA 5, HBD 1, PSA 60.13, QED 0.39
Compound (SMILES): COc1ccc(-c2cc3c(=O)n(CC(=O)Nc4cc(C)ccc4C)ccn3n2)cc1
InChIKey: QROUGFIECQCNNA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 402.45, ALogP 3.43, HBA 6, HBD 1, PSA 77.63, QED 0.55
Compound (SMILES): COCCn1c(=O)c(-c2cn(C)c3ccccc23)nc2cnc(Oc3ccccc3)nc21
InChIKey: LWRZQIJWZOEXKI-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 427.46, ALogP 3.78, HBA 8, HBD 0, PSA 84.06, QED 0.41
Compound (SMILES): Cc1ccc(-c2nc3ccccc3s2)cc1S(=O)(=O)N1CCOCC1
InChIKey: NNFDMVIMJVYHHU-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 374.49, ALogP 3.29, HBA 5, HBD 0, PSA 59.5, QED 0.71
Compound (SMILES): O=C1CCN(C(=O)/C=C/c2ccccc2)c2ccccc21
InChIKey: FYHXOGJVXUREFP-ZHACJKMWSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 277.32, ALogP 3.32, HBA 2, HBD 0, PSA 37.38, QED 0.79
Compound (SMILES): Cc1ccc(S(=O)(=O)[N-]c2c(C)n(C)n(-c3ccccc3)c2=O)cc1.[Na+]
InChIKey: WCHBDMQTZADLTR-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 357.44, ALogP 2.59, HBA 5, HBD 1, PSA 73.1, QED 0.78
Compound (SMILES): CC(C)c1nn2c(=O)cc(COC(=O)c3cccc(NC(=O)c4cccs4)c3)nc2s1
InChIKey: MCPCXXVRXDYWQF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 454.53, ALogP 3.95, HBA 9, HBD 1, PSA 102.66, QED 0.44
Compound (SMILES): COCCNc1c(-c2cc3ccc(C)c(C)c3nc2O)nc2ccccn12
InChIKey: CGQMLXPJSVSKOK-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 362.43, ALogP 3.93, HBA 6, HBD 2, PSA 71.68, QED 0.53
Compound (SMILES): Cc1ccc(OCCSc2nnc(-c3cccs3)n2C)cc1
InChIKey: AIRTZSGOAQCOFR-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 331.47, ALogP 4.02, HBA 6, HBD 0, PSA 39.94, QED 0.51
Compound (SMILES): Cc1cccc(NC(=O)C(C)n2cc([N+](=O)[O-])cn2)n1
InChIKey: NFQUIEVQHKBGOR-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 275.27, ALogP 1.69, HBA 6, HBD 1, PSA 102.95, QED 0.68
Compound (SMILES): COc1ccc(C(c2cc3c(cc2O)OCO3)N2CCOCC2)c(OC)c1OC
InChIKey: OYYIBFSKJVCFSP-UHFFFAOYSA-N
Target: Mothers against decapentaplegic homolog 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P84022
Assay: PUBCHEM_BIOASSAY: SMAD Transcription Factor Inhibitors Secondary Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 715 (Primary dose response assay preceding this secondary confirmation assay.), 630 (Primary screen preceding this secondary confirmation assay.)]
Measurement: IC50 = 3967.99 nM (pChEMBL 5.400000095367432)
Descriptors: MW 403.43, ALogP 2.57, HBA 8, HBD 1, PSA 78.85, QED 0.79
Compound (SMILES): CCCCn1c(=O)c(C(=O)Nc2nc3ccccc3[nH]2)c(O)c2ccccc21
InChIKey: IFKYFMJMLNTCEQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 376.42, ALogP 3.64, HBA 5, HBD 3, PSA 100.01, QED 0.5
Compound (SMILES): CCOc1cc2c(cc1OCC)C(c1ccccc1OC)OC(=O)C2
InChIKey: TVCJJESLKFUKOR-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 342.39, ALogP 3.68, HBA 5, HBD 0, PSA 53.99, QED 0.75
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1CC(=O)NC1CCCC1
InChIKey: PMSOMNNQJZCLEV-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 326.36, ALogP 1.73, HBA 7, HBD 2, PSA 111.86, QED 0.75
Compound (SMILES): COCC/N=C1\OC(=O)N2C(=O)C3=C4[C@@H](C[C@H]5C(=O)N(CC(=O)OC)C(=O)[C@H]5[C@H]4[C@@]12Cc1ccccc1)[C@H]1C(=O)N(CC(=O)OC)C(=O)[C@H]1[C@H]3C
InChIKey: KMLSRRLSCOWAJX-QLYZLFPESA-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 704.69, ALogP 0.14, HBA 13, HBD 0, PSA 195.56, QED 0.15
Compound (SMILES): CC(C)N1CCc2c(sc(NC(=O)CCS(=O)(=O)c3ccccc3)c2C#N)C1.Cl
InChIKey: GOSYYFOHDBPYGC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 417.56, ALogP 3.19, HBA 6, HBD 1, PSA 90.27, QED 0.78
Compound (SMILES): C#CC(CO)N(CCN(Cc1ccccc1)C(C#C)CO)Cc1ccccc1
InChIKey: SYZUQSPEEKTLNH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 376.5, ALogP 1.98, HBA 4, HBD 2, PSA 46.94, QED 0.59
Compound (SMILES): CC(C)CN(CCCNC(=O)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCCCCC3)cc12)CC(C)C
InChIKey: OOYNFJQUFQOBEO-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 518.72, ALogP 3.83, HBA 5, HBD 2, PSA 102.58, QED 0.44
Compound (SMILES): O=c1[nH]n(-c2ccc(Cl)cc2)c(=O)c(Cl)c1Cl
InChIKey: HRNPMZKKFCNRJP-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 291.52, ALogP 2.49, HBA 3, HBD 1, PSA 54.86, QED 0.88
Compound (SMILES): Cc1cc(C(F)F)n2nc(C(=O)Nc3ccc(F)cc3F)nc2n1
InChIKey: WVAJREBFTBXBBY-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 339.25, ALogP 2.9, HBA 5, HBD 1, PSA 72.18, QED 0.74
Compound (SMILES): CCc1nnc(NC(=O)c2cnccn2)s1
InChIKey: QUYCJOXEKRKLRF-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 235.27, ALogP 1.14, HBA 6, HBD 1, PSA 80.66, QED 0.86
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2c1cccc(OC(=O)c2ccco2)c1
InChIKey: CJOQYRXJPFRDDA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 404.42, ALogP 3.95, HBA 7, HBD 1, PSA 115.55, QED 0.61
Compound (SMILES): Cc1ccc(S(=O)(=O)N2N=C3CCCCC3C2(O)C(F)(F)F)cc1
InChIKey: FZNXBYJDVXYNJA-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 362.37, ALogP 2.8, HBA 4, HBD 1, PSA 69.97, QED 0.88
Compound (SMILES): Cc1cc(Oc2ccc(Br)cc2)nc(SCC(=O)c2ccccc2)n1
InChIKey: CAMURQTXRCEIPC-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 415.31, ALogP 5.31, HBA 5, HBD 0, PSA 52.08, QED 0.31
Compound (SMILES): Br.Cn1c(=N)n(CC(=O)O)c2ccccc21
InChIKey: IMQCPEJHSQIFKT-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 205.22, ALogP 0.54, HBA 4, HBD 2, PSA 71.01, QED 0.75
Compound (SMILES): N#CC(c1nc2ccccc2nc1OCCO)S(=O)(=O)c1ccccc1
InChIKey: GVDLLUONXYQSES-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 369.4, ALogP 2.04, HBA 7, HBD 1, PSA 113.17, QED 0.71
Compound (SMILES): CC(C)N(C(=O)Nc1ccc2nccnc2c1)C(C)C
InChIKey: BDYKNVRHMRWMMB-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 272.35, ALogP 3.28, HBA 3, HBD 1, PSA 58.12, QED 0.93
Compound (SMILES): COc1ccc(OC)c(NC(S)=NCc2ccc(S(N)(=O)=O)cc2)c1
InChIKey: MAODCHAIVAHOFG-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 381.48, ALogP 2.25, HBA 5, HBD 3, PSA 103.01, QED 0.4
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CCC3)c2)cc1
InChIKey: YSANROYLWQCAIE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 346.41, ALogP 2.34, HBA 4, HBD 1, PSA 75.71, QED 0.9
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2onc(C)c2Cl)CC1
InChIKey: WWMBYQBLKXBCOQ-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 335.79, ALogP 2.61, HBA 5, HBD 0, PSA 58.81, QED 0.86
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3csc4ccccc34)CC2)cc1
InChIKey: VILXIJPVPYAJIN-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 352.46, ALogP 3.87, HBA 4, HBD 0, PSA 32.78, QED 0.72
Compound (SMILES): O=C(NCCCN1CCCCCC1)c1ccc2c(Cl)c3c(nc2c1)CCCC3
InChIKey: RWBWLJJOVGDERZ-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 399.97, ALogP 4.76, HBA 3, HBD 1, PSA 45.23, QED 0.74
Compound (SMILES): CCCCn1nnc(NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)n1
InChIKey: DXEUDVPRLPSOIN-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 356.34, ALogP 2.89, HBA 8, HBD 1, PSA 128.98, QED 0.51
Compound (SMILES): CCCCCc1cc(=O)oc2c(C(CCN(CC)CC)c3ccc(OC)cc3)c(OC)cc(OC)c12
InChIKey: BNUZPBVFEWDFDK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 495.66, ALogP 6.42, HBA 6, HBD 0, PSA 61.14, QED 0.19
Compound (SMILES): CCC(C)NC(=O)CNC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2ccccc12
InChIKey: MTPFNPGZONSFDK-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 408.46, ALogP 2.04, HBA 6, HBD 2, PSA 102.32, QED 0.62
Compound (SMILES): CCN(c1cccc(C)c1)C(C(=O)Nc1ccc(OC)cc1)c1cc2c(cc1[N+](=O)[O-])OCO2
InChIKey: HGAZVQWDLSGUKZ-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 463.49, ALogP 4.85, HBA 7, HBD 1, PSA 103.17, QED 0.38
Compound (SMILES): CCCN=C(S)N1CCC(Cc2ccccc2)CC1
InChIKey: ONTIOBQBCMJYFN-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 276.45, ALogP 3.64, HBA 1, HBD 1, PSA 15.6, QED 0.5
Compound (SMILES): CCN(C(=O)COC(=O)c1cc2ccccc2cc1O)C1CCS(=O)(=O)C1
InChIKey: LCXKWGPXMPGCNC-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 391.45, ALogP 1.74, HBA 6, HBD 1, PSA 100.98, QED 0.78
Compound (SMILES): Cc1cc(F)ccc1S(=O)(=O)N1CCCOC1CNC(=O)C(=O)NCc1ccc2c(c1)OCO2
InChIKey: HQRKVVWTFOGKKK-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 493.51, ALogP 1.03, HBA 7, HBD 2, PSA 123.27, QED 0.58
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3cc(OC)cc(OC)c3)o2)cc1
InChIKey: SUFOPRMZJLNZFJ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 488.57, ALogP 3.82, HBA 8, HBD 1, PSA 123.86, QED 0.43
Compound (SMILES): COc1ccc(CCNC(=O)Cc2c(C)c3c(cc(C)c4c(C)coc43)oc2=O)cc1
InChIKey: VHSYSIJPKQVRGR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 419.48, ALogP 4.37, HBA 5, HBD 1, PSA 81.68, QED 0.47
Compound (SMILES): CC1Cc2ccccc2N1c1ncnc2c1nnn2Cc1ccccc1
InChIKey: CCUGFXABKVOWQL-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 342.41, ALogP 3.35, HBA 6, HBD 0, PSA 59.73, QED 0.57