lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1CNS(=O)(=O)c1cccs1
InChIKey: IKDVWECTXKSNKL-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 283.37, ALogP 2.24, HBA 4, HBD 1, PSA 55.4, QED 0.92
Compound (SMILES): O=C(CCC(=O)NNc1nc2ccccc2c2nc(-c3ccccc3)nn12)NCCCN1CCOCC1
InChIKey: XKUJJJNEKXLRSD-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 502.58, ALogP 2.01, HBA 9, HBD 3, PSA 125.78, QED 0.22
Compound (SMILES): N#CC1=C(N)SC(N)=C(C#N)C1c1c(Cl)cccc1Cl
InChIKey: YBNSEMWBQMVUAQ-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 323.21, ALogP 3.21, HBA 5, HBD 2, PSA 99.62, QED 0.83
Compound (SMILES): COC(=O)Nc1ccccc1C(=O)N1CCCCC1
InChIKey: VKGUTUTZJZBUFW-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 262.31, ALogP 2.49, HBA 3, HBD 1, PSA 58.64, QED 0.89
Compound (SMILES): CN(C(=O)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)c1ccccc1
InChIKey: YEBPSJDMXKXFGG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 365.82, ALogP 5.21, HBA 3, HBD 0, PSA 46.61, QED 0.6
Compound (SMILES): Cc1cc(OCc2cc(C(=O)N(C)CCc3cnn(C)c3)no2)cc(C)c1Cl
InChIKey: BIAJLXXEGBCVNS-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 402.88, ALogP 3.57, HBA 6, HBD 0, PSA 73.39, QED 0.6
Compound (SMILES): Cc1ccc(CN(C)CCc2ccccn2)cc1
InChIKey: WBEJJOSWBLYDBQ-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 240.35, ALogP 3.06, HBA 2, HBD 0, PSA 16.13, QED 0.8
Compound (SMILES): CC(Oc1cccc(Cl)c1)C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1
InChIKey: NUVACBHGMSOKSZ-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 494.01, ALogP 3.37, HBA 6, HBD 1, PSA 88.18, QED 0.64
Compound (SMILES): Cc1sc(NC(=O)CN(Cc2ccccc2)C(=O)C(C)C)c(C(N)=O)c1C
InChIKey: MBOISQFLNOWULW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 387.51, ALogP 3.09, HBA 4, HBD 2, PSA 92.5, QED 0.76
Compound (SMILES): Cc1ccccc1C(=O)NNC(=O)C(=O)N1CCCCC1
InChIKey: WYCONFASRUBYCC-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 289.34, ALogP 0.77, HBA 3, HBD 2, PSA 78.51, QED 0.59
Compound (SMILES): CCOc1ccc(C(C)(C)C)cc1S(=O)(=O)N1CCOCC1
InChIKey: YJKDNEFJZLRUDA-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 327.45, ALogP 2.4, HBA 4, HBD 0, PSA 55.84, QED 0.85
Compound (SMILES): CCc1ccccc1Nc1ncnc2c1cnn2-c1ccc(Cl)cc1
InChIKey: YGYZTPCAAUSYNI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 349.83, ALogP 4.77, HBA 5, HBD 1, PSA 55.63, QED 0.58
Compound (SMILES): O=S(=O)(c1ccccc1)c1ccc(NCc2ccco2)cc1
InChIKey: MUDQOYDXSZEKNB-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 313.38, ALogP 3.72, HBA 4, HBD 1, PSA 59.31, QED 0.78
Compound (SMILES): COP(=O)(OC)c1nc(-c2cccc3ccccc23)oc1NCc1ccccc1
InChIKey: KZDVVIYQKAFCIA-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 408.39, ALogP 5.22, HBA 6, HBD 1, PSA 73.59, QED 0.42
Compound (SMILES): COc1cc(NC(=O)CSCc2ccccc2)c(C(=O)O)cc1OC
InChIKey: KZBXLVGEMOJPJB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 361.42, ALogP 3.27, HBA 5, HBD 2, PSA 84.86, QED 0.75
Compound (SMILES): Cn1ccnc1SCC(=O)c1c[nH]c2ccccc12
InChIKey: RCIDSNDVAIAUBB-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 271.35, ALogP 2.88, HBA 4, HBD 1, PSA 50.68, QED 0.59
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccco2)cc1OC
InChIKey: GZFJHSGUMUTWAN-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 368.41, ALogP 1.23, HBA 6, HBD 1, PSA 98.08, QED 0.75
Compound (SMILES): FC(F)(F)c1ccccc1N=C(S)Nc1cccc(Cl)c1
InChIKey: RARSJTANNWNHOW-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 330.76, ALogP 5.39, HBA 1, HBD 2, PSA 24.39, QED 0.43
Compound (SMILES): Cc1ccc(NC(=O)Cc2nc(CCl)cs2)cc1.Cl
InChIKey: HYEMUAGRLCUIDL-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 280.78, ALogP 3.37, HBA 3, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): CC1CCC(NC(=O)c2ccc(NS(=O)(=O)c3ccc4[nH]c(O)nc4c3)cc2)CC1
InChIKey: GTXHNIBSOUKSOC-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 428.51, ALogP 3.38, HBA 5, HBD 4, PSA 124.18, QED 0.5
Compound (SMILES): Cn1c(Cn2nnc3ccccc32)nnc1SCC(=O)Nc1nccs1
InChIKey: YSWRURGCVKBAME-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 386.47, ALogP 1.8, HBA 10, HBD 1, PSA 103.41, QED 0.5
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5[C@H](O)C[C@]43C)C2C1
InChIKey: KLHSKTMVSOWVLD-PCPVNUTRSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 472.71, ALogP 6.2, HBA 3, HBD 3, PSA 77.76, QED 0.4
Compound (SMILES): Cc1noc(C)c1-c1nc(N2CCOCC2)c2ccccc2n1
InChIKey: NKXOHBFFXOYTCL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 310.36, ALogP 2.74, HBA 6, HBD 0, PSA 64.28, QED 0.72
Compound (SMILES): Nc1cc(C(=O)OCC(=O)NC(c2ccccc2)c2ccccc2)ccc1Cl
InChIKey: LGCWMBVUQFLQQC-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 394.86, ALogP 3.98, HBA 4, HBD 2, PSA 81.42, QED 0.49
Compound (SMILES): Cc1ccc2nc(O)c(C(c3nnnn3CC3CCCO3)N3CCOCC3)cc2c1
InChIKey: LNBSTIIDUSLYJR-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 410.48, ALogP 1.84, HBA 9, HBD 1, PSA 98.42, QED 0.68
Compound (SMILES): Cc1ncc(CO)c2c1Oc1nc(-c3ccccc3)nc(SCC(=O)N3CCOCC3)c1C2
InChIKey: RFEBFBKAPUAGTP-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 464.55, ALogP 2.99, HBA 8, HBD 1, PSA 97.67, QED 0.36
Compound (SMILES): O=C(NNc1ccccn1)C(c1ccccc1)c1ccccc1
InChIKey: CHAPXVSBLDAROK-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 303.37, ALogP 3.36, HBA 3, HBD 2, PSA 54.02, QED 0.71
Compound (SMILES): CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2cc(OC)cc(OC)c2)CC1
InChIKey: FPYHIYCBCNOEIP-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 427.54, ALogP 4.32, HBA 6, HBD 0, PSA 57.23, QED 0.53
Compound (SMILES): COC(=O)c1ccc(C(=O)Nc2ccc(N)cc2N)cc1
InChIKey: KFAFBTIYSJIMQU-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 285.3, ALogP 1.89, HBA 5, HBD 3, PSA 107.44, QED 0.59
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2ccc(N3C(=O)CCC3=O)cc2)CC1
InChIKey: NYHYLDUUXDFSNH-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 359.38, ALogP 1.25, HBA 5, HBD 0, PSA 87.23, QED 0.76
Compound (SMILES): COc1ccc(Cc2c(O)nc(SCC(C)C)nc2O)cc1
InChIKey: MPJLWOFFKFZVJI-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 320.41, ALogP 3.24, HBA 6, HBD 2, PSA 75.47, QED 0.63
Compound (SMILES): COc1cccc(CCNC(=O)c2cnc3sc(N4CCCCCC4)nn3c2=O)c1
InChIKey: LQHQOEINHMRMEP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 427.53, ALogP 2.51, HBA 8, HBD 1, PSA 88.83, QED 0.65
Compound (SMILES): Cc1cc(NC(=O)CSc2nnc(-c3ccc4c(c3)OCCO4)o2)no1
InChIKey: SGPDNXJSGDOXFV-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 374.38, ALogP 2.54, HBA 9, HBD 1, PSA 112.51, QED 0.67
Compound (SMILES): CC1=Nc2cc(C(=O)NC3CCCC3)ccc2Sc2ccc(Cl)cc21
InChIKey: MPIUGEXKSZGNLO-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 370.91, ALogP 5.62, HBA 3, HBD 1, PSA 41.46, QED 0.75
Compound (SMILES): C=CCn1c(SCC(=O)N2N=C(c3ccco3)CC2c2ccco2)nnc1-c1ccncc1
InChIKey: QJUAXOYNEOZHPE-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 460.52, ALogP 4.18, HBA 9, HBD 0, PSA 102.55, QED 0.29
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(C(=O)N3CCOCC3)cc2)cc1OC
InChIKey: NCZGNTXOLRRWKR-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 370.41, ALogP 2.43, HBA 5, HBD 1, PSA 77.1, QED 0.87
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)c2nnn3c2nc(O)c2ccccc23)cc1
InChIKey: VXRPWYOOYFIHSS-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 368.42, ALogP 2.94, HBA 7, HBD 1, PSA 97.45, QED 0.6
Compound (SMILES): CCOc1ccccc1CNC(=O)c1ccc2c(c1)N(CC)CCS2
InChIKey: IDTAJGWVXFHKDN-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 356.49, ALogP 3.95, HBA 4, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): COc1cccc(CNC(=O)CCc2nnc3n(C)c(=O)c4sccc4n23)c1
InChIKey: SXEVQGAVMKDYAI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 397.46, ALogP 1.9, HBA 8, HBD 1, PSA 90.52, QED 0.54
Compound (SMILES): C=CCNc1nc(Cl)nc(Nc2ccc([N+](=O)[O-])cc2)n1
InChIKey: RBJREGWBPSYFPI-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 306.71, ALogP 2.77, HBA 7, HBD 2, PSA 105.87, QED 0.48
Compound (SMILES): CCOC(=O)/C(C#N)=C\c1cc(OC)c(OC)cc1[N+](=O)[O-]
InChIKey: DSXAYRSKYQCSCC-YHYXMXQVSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 306.27, ALogP 2.08, HBA 7, HBD 0, PSA 111.69, QED 0.26
Compound (SMILES): O=C(C1CCCO1)N1CCc2ccccc21
InChIKey: COFQUHDEHCWPGJ-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 217.27, ALogP 1.75, HBA 2, HBD 0, PSA 29.54, QED 0.72
Compound (SMILES): CN(CC(=O)Nc1ccc(F)c(Cl)c1)S(=O)(=O)c1cccc2nsnc12
InChIKey: SHYIYUFHQLPFCD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 414.87, ALogP 2.74, HBA 6, HBD 1, PSA 92.26, QED 0.69
Compound (SMILES): CC(=O)NC(CC(=O)NNC(=O)c1cc2ccccc2cc1O)c1ccccc1
InChIKey: ZDKDHEOCTHVKEN-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 15976 nM (pChEMBL 4.800000190734863)
Descriptors: MW 391.43, ALogP 2.57, HBA 4, HBD 4, PSA 107.53, QED 0.5
Compound (SMILES): COc1ccc(-c2c(=O)n(OC)c3ccccc3[n+]2[O-])cc1OC
InChIKey: QWIGMYDERPGDHT-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 328.32, ALogP 1.38, HBA 6, HBD 0, PSA 76.63, QED 0.53
Compound (SMILES): Nc1ncc(Br)cc1S(=O)(=O)NCCc1ccccc1
InChIKey: MQJOTNMMOVHXOP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 356.25, ALogP 1.95, HBA 4, HBD 2, PSA 85.08, QED 0.86
Compound (SMILES): COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccc(OC)cc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)c2cccs2)C3=N1
InChIKey: HWPKCTOCMXHMTP-DYAGGBNNSA-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 539.57, ALogP 1.91, HBA 11, HBD 0, PSA 124.04, QED 0.41
Compound (SMILES): Cc1cccc(NC(=O)C2CCN(c3nnc(-n4c(C)ccc4C)s3)CC2)c1C
InChIKey: VORYWGQDICZPJD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 409.56, ALogP 4.42, HBA 6, HBD 1, PSA 63.05, QED 0.69
Compound (SMILES): CCO[C@H]1OC(C(=O)NCc2ccccc2)=C[C@@H](c2ccc(C(F)(F)F)cc2)[C@@H]1CCCO
InChIKey: CQMISPIOKWYRMZ-HFMPRLQTSA-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 463.5, ALogP 4.77, HBA 4, HBD 2, PSA 67.79, QED 0.56
Compound (SMILES): CC1(C)CC2(CCO1)C(=Nc1ccccc1)N=C(S)N2c1ccccc1
InChIKey: NGNMHUMNTPTJCX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 365.5, ALogP 4.85, HBA 3, HBD 1, PSA 37.19, QED 0.77
Compound (SMILES): COc1ccc(-c2nnc(SCC(=O)Oc3cccc(C)c3C)o2)cc1
InChIKey: DVPXPIFITOLSGU-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 370.43, ALogP 4.06, HBA 7, HBD 0, PSA 74.45, QED 0.37
Compound (SMILES): Cc1ccc(CCNC(=O)c2sc3nc4n(c(=O)c3c2C)CCCC4)cc1
InChIKey: PUVRYJQUJZAZNH-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 381.5, ALogP 3.38, HBA 5, HBD 1, PSA 63.99, QED 0.75
Compound (SMILES): CCc1ccccc1N=C(S)NCC1CCN(c2ccc(OC)cc2)C1
InChIKey: YUPMESDMNUFMOB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 369.53, ALogP 4.29, HBA 3, HBD 2, PSA 36.86, QED 0.45
Compound (SMILES): CCOC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1ccc(C)cc1)c1ccccc12
InChIKey: FJSWHMBIQJDEFM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 423.49, ALogP 5.18, HBA 5, HBD 1, PSA 85.61, QED 0.45
Compound (SMILES): Br.CCn1c(=N)n(CC(=O)c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: IJGLGSKUKWIYBH-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 348.23, ALogP 4.13, HBA 4, HBD 1, PSA 50.78, QED 0.71
Compound (SMILES): Cc1c(N=C(S)SCc2ccccc2)c(=O)n(-c2ccccc2)n1C
InChIKey: JYDPDUVSRPQFGM-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 369.52, ALogP 4.34, HBA 5, HBD 1, PSA 39.29, QED 0.42
Compound (SMILES): Cc1nn(-c2ccccc2)c2nc(C(F)(F)F)cc(O)c12
InChIKey: KRDWMYRUEPTVDW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 293.25, ALogP 3.45, HBA 4, HBD 1, PSA 50.94, QED 0.75
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)N(C(=O)c4ccncc4)c4ccc(OC)cc4)ccc1c23
InChIKey: DFBIMODMIYPVEE-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 487.54, ALogP 4.26, HBA 6, HBD 0, PSA 96.88, QED 0.4
Compound (SMILES): COc1cc(-c2nc(C(N)=O)c3c(n2)n(-c2cccc(C)c2)c(=O)n3C)cc(OC)c1OC
InChIKey: DGQRXGJAIOJBRX-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 449.47, ALogP 2.22, HBA 9, HBD 1, PSA 123.49, QED 0.48
Compound (SMILES): Cc1nc2cncnc2n(C2CC2)c1=O
InChIKey: YLQCMRMMLULJQO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 202.22, ALogP 0.83, HBA 5, HBD 0, PSA 60.67, QED 0.69
Compound (SMILES): COc1ccc2c(c1)c(=O)oc1cc3occ(C(C)(C)C)c3cc12
InChIKey: HKIRCHNAYLONKU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 322.36, ALogP 5, HBA 4, HBD 0, PSA 52.58, QED 0.37
Compound (SMILES): CCOC(=O)c1sc(C)c2c1NC1(CCCCCC1)NC2=O
InChIKey: RRFTZHGCFIRVKX-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 322.43, ALogP 3.44, HBA 5, HBD 2, PSA 67.43, QED 0.82
Compound (SMILES): O=C(CN1C(=O)NC2(CCCCCCC2)C1=O)N1CCc2ccccc2C1
InChIKey: NKZUZZSNWLGVIX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 369.47, ALogP 2.61, HBA 3, HBD 1, PSA 69.72, QED 0.81
Compound (SMILES): CCOC(=O)c1c(C)c(-c2ccccc2)n(CC(=O)NC(CC)Cc2ccccc2)c1C
InChIKey: JKQUMWJSNZTKGU-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 432.56, ALogP 5.09, HBA 4, HBD 1, PSA 60.33, QED 0.48
Compound (SMILES): O=C(c1cccnc1)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1
InChIKey: OZJMFUNPTRUCGR-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 365.84, ALogP 1.88, HBA 4, HBD 0, PSA 70.58, QED 0.83
Compound (SMILES): Fc1cccc(Cl)c1Cn1nnc(-c2ccc(N3CCOCC3)cc2)n1
InChIKey: ICIHMOBVNKEIBQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 373.82, ALogP 3.02, HBA 6, HBD 0, PSA 56.07, QED 0.7
Compound (SMILES): COc1ccc(NC(=O)c2nnn(Cc3ccc(Br)cc3F)c2N)c(OC)c1
InChIKey: NPFFEYUEOARODI-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 450.27, ALogP 3.08, HBA 7, HBD 2, PSA 104.29, QED 0.6
Compound (SMILES): COc1ccc(NC(=O)CSc2nnc3c4c(nc(-c5ccccc5)n23)CC(C)(C)OC4)cc1
InChIKey: SCEMBUTVQLFRKR-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 475.57, ALogP 4.38, HBA 8, HBD 1, PSA 90.64, QED 0.41
Compound (SMILES): CC(C)(C)Cc1nc(-c2ccc(Cl)cc2)no1
InChIKey: VKXWYEHFHJJSJN-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 250.73, ALogP 3.98, HBA 3, HBD 0, PSA 38.92, QED 0.81
Compound (SMILES): Cn1c(=O)oc2cc(S(=O)(=O)NCCc3ccccc3)ccc21
InChIKey: FYFBGSNJMPETSN-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 332.38, ALogP 1.65, HBA 5, HBD 1, PSA 81.31, QED 0.77
Compound (SMILES): CN1C(=O)C(=NNc2ccc(S(=O)(=O)N3CCOCC3)cc2)C(=O)N(C)C1=O
InChIKey: TVGLJMXVRPSIPI-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 409.42, ALogP -0.47, HBA 8, HBD 1, PSA 128.69, QED 0.67
Compound (SMILES): CCC(C(=O)NCc1ccco1)N(C(=O)CNS(=O)(=O)c1ccc(F)cc1)c1ccccc1F
InChIKey: SCFCJTGMEXKBFG-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 491.52, ALogP 2.96, HBA 5, HBD 2, PSA 108.72, QED 0.45
Compound (SMILES): Cn1c(=O)c2c(ncn2CCN(CCO)Cc2ccccc2)n(C)c1=O
InChIKey: XXVDVZFDOWMKLD-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 357.41, ALogP -0.07, HBA 8, HBD 1, PSA 85.29, QED 0.64
Compound (SMILES): Cc1c(-c2ccccc2)oc2c(C(=O)OCC(=O)Nc3cccc(F)c3)cccc2c1=O
InChIKey: LKULNWRRIAYPPF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 431.42, ALogP 4.7, HBA 5, HBD 1, PSA 85.61, QED 0.46
Compound (SMILES): O=C(NC(=S)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)C1CCC1
InChIKey: HTUAPMAGSJOKDQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 367.5, ALogP 2.08, HBA 4, HBD 2, PSA 78.51, QED 0.8
Compound (SMILES): O=C(CN1C(=O)C2CC=CCC2C1=O)Nc1nc2ccc(F)cc2s1
InChIKey: VISNWTHWMPCRQU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 359.38, ALogP 2.33, HBA 5, HBD 1, PSA 79.37, QED 0.67
Compound (SMILES): COc1ccc(NC(=O)CN2C(=O)NC3(CC(C)CC(C)(C)C3)C2=O)cc1S(=O)(=O)N1CCCCC1
InChIKey: LBAZSBMDNLWUQC-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 520.65, ALogP 2.95, HBA 6, HBD 2, PSA 125.12, QED 0.56
Compound (SMILES): O=C(Nc1cccnc1)c1c(F)c(F)c(F)c(F)c1F
InChIKey: HVJVKUPYDJBDDN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 288.17, ALogP 3.03, HBA 2, HBD 1, PSA 41.99, QED 0.52
Compound (SMILES): COc1ccccc1NC(=O)C1=C(C)NC(SCC(=O)c2ccc(Br)cc2)=C(C#N)C1c1ccco1
InChIKey: PYSQJOKBOMKPQU-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4immunitygroup A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22736
Assay: PUBCHEM_BIOASSAY: Fluorescence Polarization Dose Response Assay for TR3-Based Bcl-B Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1240, 748, 432 ]
Measurement: EC50 = 6240 nM (pChEMBL 5.210000038146973)
Descriptors: MW 564.46, ALogP 6, HBA 7, HBD 2, PSA 104.36, QED 0.32
Compound (SMILES): CC1CN(C(=O)CN2C(=O)NC(C)(c3ccccc3)C2=O)CC(C)O1
InChIKey: PEDJSUQELMFYGY-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 345.4, ALogP 1.09, HBA 4, HBD 1, PSA 78.95, QED 0.83
Compound (SMILES): COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1c(F)cccc1Cl
InChIKey: PVBDXWMMVJBORD-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 453.88, ALogP 2.3, HBA 6, HBD 2, PSA 104.81, QED 0.68
Compound (SMILES): CC(=O)NNc1cc(N2CCOCC2)nc(N2CCOCC2)n1.Cl
InChIKey: SGVNVGXIAZYQIX-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 322.37, ALogP -0.39, HBA 8, HBD 2, PSA 91.85, QED 0.72
Compound (SMILES): COc1ccccc1NC(=O)/C(=C/c1cccc([N+](=O)[O-])c1)c1ccccc1
InChIKey: GFVSVARQGVNDNI-XDJHFCHBSA-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 374.4, ALogP 4.78, HBA 4, HBD 1, PSA 81.47, QED 0.29
Compound (SMILES): COc1ccc(C(=N)NOC(=O)c2cccc([N+](=O)[O-])c2C)cc1
InChIKey: ZZVRBIHQQFQQHM-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 329.31, ALogP 2.6, HBA 6, HBD 2, PSA 114.55, QED 0.39
Compound (SMILES): CSCCC(NC(=O)c1ccccc1Cl)C(=O)N(C)Cc1cccs1
InChIKey: BXTSQTYWLZXMSL-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 396.97, ALogP 3.91, HBA 4, HBD 1, PSA 49.41, QED 0.74