lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2cn3cccnc3n2)cc1Br
InChIKey: YBONWBBFDFUEBN-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 304.15, ALogP 3.17, HBA 4, HBD 0, PSA 39.42, QED 0.73
Compound (SMILES): CCN(CC)CCC[C@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12.Cl.Cl.O.O
InChIKey: RZFNKJVCPDLQQA-FXAGWRDUSA-N
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BRCT-Phosphoprotein Interaction (Green Fluorophore). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 399.97, ALogP 5.97, HBA 4, HBD 1, PSA 37.39, QED 0.45
Compound (SMILES): Cc1cccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NC2CCCC2)c2ccc(C)o2)c1
InChIKey: JDEMWMAOTLIONT-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 481.58, ALogP 3.48, HBA 7, HBD 3, PSA 144.55, QED 0.47
Compound (SMILES): Cc1ccn(C)c(=N)c1
InChIKey: JIPSHGIBKGDJHE-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 122.17, ALogP 0.81, HBA 2, HBD 1, PSA 28.78, QED 0.53
Compound (SMILES): Fc1ccc(CNc2nc3ccccc3n3cnnc23)cc1
InChIKey: UGVXQCIYGHAKGA-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 293.31, ALogP 3.03, HBA 5, HBD 1, PSA 55.11, QED 0.63
Compound (SMILES): Cc1noc(C)c1COc1ccc(C(=O)OCC(=O)c2ccc3c(c2)OCCO3)cc1
InChIKey: VKVFFKQDOHPWSR-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 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 423.42, ALogP 3.68, HBA 8, HBD 0, PSA 97.09, QED 0.42
Compound (SMILES): COCCCNC(=O)Cn1cc(C(=O)c2cccs2)c2ccccc21
InChIKey: MEOQRSOJYJRCTL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 356.45, ALogP 3.09, HBA 5, HBD 1, PSA 60.33, QED 0.5
Compound (SMILES): COc1cc2c(C(=O)N3CCN(c4cccc(C)c4)C(C)C3)cn(CC(C)C)c(=O)c2cc1OC
InChIKey: HMGYFRIURFCWJD-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 477.61, ALogP 4.33, HBA 6, HBD 0, PSA 64.01, QED 0.53
Compound (SMILES): Cc1nn(C)c(C)c1CNC(=O)c1cc2n(n1)C(C(F)(F)F)CC(c1cccs1)N2
InChIKey: CICXRXAEOQOGEH-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 438.48, ALogP 3.89, HBA 7, HBD 2, PSA 76.77, QED 0.65
Compound (SMILES): CCc1ccc(-c2nc(C[S+]([O-])CC(=O)NCc3ccccc3)c(C)o2)cc1
InChIKey: UBNZYJHFXQZPIU-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 396.51, ALogP 3.78, HBA 4, HBD 1, PSA 78.19, QED 0.59
Compound (SMILES): COc1ccc(C2/C=C\CN(S(=O)(=O)c3ccc(C)cc3)CC(=O)N2Cc2cccc(F)c2)cc1
InChIKey: QZHHNLYINPZOFI-DAXSKMNVSA-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 494.59, ALogP 4.47, HBA 4, HBD 0, PSA 66.92, QED 0.47
Compound (SMILES): CCCCNc1nc(C)nc2c1nc(-c1ccccc1)n2CCCN1CCCCC1C
InChIKey: DIPQUOCUROXXET-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 420.61, ALogP 5.28, HBA 6, HBD 1, PSA 58.87, QED 0.48
Compound (SMILES): O=S(=O)(NCc1ccccc1)c1ccc(S(=O)(=O)N(Cc2ccccn2)C2CCCC2)cc1
InChIKey: CJKPBSUQNAAOAI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 485.63, ALogP 3.69, HBA 5, HBD 1, PSA 96.44, QED 0.5
Compound (SMILES): Cc1ccc(NC(=O)N2CCCC2C(=O)NCC2CCCO2)cc1
InChIKey: XCOFVRJXVFNOJM-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 331.42, ALogP 2.29, HBA 3, HBD 2, PSA 70.67, QED 0.89
Compound (SMILES): COc1ccc(CNC(=O)C2CCN(c3nc4ccc(C)cc4[nH]3)CC2)cc1
InChIKey: JHTQKCQKLPDZHJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 378.48, ALogP 3.41, HBA 4, HBD 2, PSA 70.25, QED 0.71
Compound (SMILES): CCCc1cc(N2CCCC2)n2nc(C)c(-c3ccccc3)c2n1
InChIKey: WMJIKSKVVSLNIH-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 320.44, ALogP 4.26, HBA 4, HBD 0, PSA 33.43, QED 0.72
Compound (SMILES): CCCC1c2ccc(C)n2CCN1C(=O)Nc1ccc(F)cc1
InChIKey: ZHSHKOCEFHHTCH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 315.39, ALogP 4.32, HBA 2, HBD 1, PSA 37.27, QED 0.9
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)n1
InChIKey: ALOVEIZGNXVYOU-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 409.45, ALogP 1.03, HBA 8, HBD 1, PSA 122.74, QED 0.71
Compound (SMILES): Cc1ccc(C(=O)NCC(=O)OCC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
InChIKey: IIXPCDRSYVHBBJ-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 370.36, ALogP 2.37, HBA 6, HBD 1, PSA 115.61, QED 0.35
Compound (SMILES): COc1ccccc1N1CCN(C(=O)Cn2nc(C(F)(F)F)c3c2CCC3)CC1
InChIKey: SDKOLSROYKHQIU-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 408.42, ALogP 2.75, HBA 5, HBD 0, PSA 50.6, QED 0.78
Compound (SMILES): COc1ccccc1CCNC(=O)C(C)n1nc(C)c2c(C)n(-c3ccccc3)nc2c1=O
InChIKey: FGFHTLCTEBLMNP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 445.52, ALogP 3.13, HBA 7, HBD 1, PSA 91.04, QED 0.47
Compound (SMILES): CC(C)(C)c1ccc(/C=C/C(=O)Nc2cccnc2)cc1
InChIKey: MNNJBPNSVZYTSA-DHZHZOJOSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 280.37, ALogP 4.03, HBA 2, HBD 1, PSA 41.99, QED 0.86
Compound (SMILES): CCCCCOc1ccc(C(O)C(CN2CCOCC2)c2ccccc2)cc1.Cl
InChIKey: NLBSCVNDHQYELJ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 383.53, ALogP 4.41, HBA 4, HBD 1, PSA 41.93, QED 0.62
Compound (SMILES): Cc1cccc(NC(=O)c2sc3nc4c(c(-c5ccco5)c3c2N)CCC4)c1
InChIKey: AWUGPTPBQPILJT-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 389.48, ALogP 5.19, HBA 5, HBD 2, PSA 81.15, QED 0.51
Compound (SMILES): O=C(NNC1=C(C(=O)C(F)(F)F)CCC1)c1ccncc1
InChIKey: SPCCTFNQBGZVSG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 299.25, ALogP 1.89, HBA 4, HBD 2, PSA 71.09, QED 0.83
Compound (SMILES): COc1cccc(-c2csc(N3CCN(CC(=O)NNC(=O)C(C)C)CC3)n2)c1
InChIKey: YBHJHKRTPOSVHC-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 417.54, ALogP 1.74, HBA 7, HBD 2, PSA 86.8, QED 0.7
Compound (SMILES): CCCCCc1ccc(OCCC[n+]2ccccc2)c(CCCCC)c1.[Cl-]
InChIKey: WXWLHBNPAXAQKB-UHFFFAOYSA-M
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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 354.56, ALogP 5.91, HBA 1, HBD 0, PSA 13.11, QED 0.32
Compound (SMILES): Cl.c1coc(CNCc2cccs2)c1
InChIKey: ZYOIHXQDJQULLL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 193.27, ALogP 2.63, HBA 3, HBD 1, PSA 25.17, QED 0.81
Compound (SMILES): COc1ccc(C(NC(=O)c2cccc(F)c2)c2ccccc2)cc1
InChIKey: KPQJDFNOCVRQKH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 335.38, ALogP 4.35, HBA 2, HBD 1, PSA 38.33, QED 0.75
Compound (SMILES): Cn1c(=O)n(C)c2cc(NC(=O)COc3ccc(F)cc3)ccc21
InChIKey: GXIMKXCGTFFMFE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 329.33, ALogP 2.03, HBA 5, HBD 1, PSA 65.26, QED 0.8
Compound (SMILES): S=C(Nc1cccc(Cl)c1)Nc1ccc2c[nH]nc2c1
InChIKey: SVJWOVCJXDEPFO-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 302.79, ALogP 4.03, HBA 2, HBD 3, PSA 52.74, QED 0.63
Compound (SMILES): CCCCc1nc2cc(C(=O)NC(C)c3cnn(C)c3)ccc2o1
InChIKey: JFEGEZMNJPNVPW-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 326.4, ALogP 3.39, HBA 5, HBD 1, PSA 72.95, QED 0.75
Compound (SMILES): CCOc1ccccc1CNC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12
InChIKey: ATCPIBQRGNBXHT-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 422.94, ALogP 5.95, HBA 4, HBD 1, PSA 51.22, QED 0.42
Compound (SMILES): CN(Cc1cccs1)C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: LETQKUOZNJINFG-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 378.52, ALogP 3.19, HBA 4, HBD 0, PSA 57.69, QED 0.8
Compound (SMILES): CNC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1-c1cccc(C)c1C
InChIKey: DWPNGGNACPVFGX-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 485.64, ALogP 3.17, HBA 7, HBD 1, PSA 97.19, QED 0.52
Compound (SMILES): CCC(C)c1ccc(C(CC)NC(=O)C2CCCO2)cc1
InChIKey: JLUUSXYQFJQHRS-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 289.42, ALogP 3.95, HBA 2, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): Cc1ccc(-c2cc(NC(=O)c3ccccc3)on2)cc1
InChIKey: OSRGJDSKMOIZGW-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 278.31, ALogP 3.9, HBA 3, HBD 1, PSA 55.13, QED 0.79
Compound (SMILES): O=C(O)CCCC(=O)OCc1c(-c2ccccc2)ncc2ccccc12
InChIKey: WGSJDJRBOUXFOE-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 349.39, ALogP 4.2, HBA 4, HBD 1, PSA 76.49, QED 0.65
Compound (SMILES): CN1CCN(C(=O)c2cc3c(=O)n4ccccc4nc3s2)CC1
InChIKey: JNSGEOLFCSUFAU-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 328.4, ALogP 1.3, HBA 6, HBD 0, PSA 57.92, QED 0.68
Compound (SMILES): COc1ccc(C(=O)OC(COc2ccccc2)Cn2ccnc2)cc1
InChIKey: QQRKJVIRHXDXHB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 352.39, ALogP 3.2, HBA 6, HBD 0, PSA 62.58, QED 0.58
Compound (SMILES): COc1ccc(OCC(=O)NCCCCCCNC(=O)COc2ccc(OC)cc2)cc1
InChIKey: BNDQQOMJDAUUBW-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 444.53, ALogP 2.95, HBA 6, HBD 2, PSA 95.12, QED 0.41
Compound (SMILES): O=C(Nc1cc2c3c(c1)CC(=O)N3CCC2)C1CCCCC1
InChIKey: XBUCDGXQSGLNAR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 298.39, ALogP 3.04, HBA 2, HBD 1, PSA 49.41, QED 0.91
Compound (SMILES): CC1(c2cccc(Br)c2)NC(=O)NC1=O
InChIKey: GWKFINAXYHAEHZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 269.1, ALogP 1.5, HBA 2, HBD 2, PSA 58.2, QED 0.76
Compound (SMILES): Cc1sc2ncnc(Nc3ccc(N4CCOCC4)cc3)c2c1-c1ccccc1
InChIKey: UDCRWKIJVYVEIX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 402.52, ALogP 5.25, HBA 6, HBD 1, PSA 50.28, QED 0.51
Compound (SMILES): O=C(CN1C(=O)NC2(CCCCCC2)C1=O)NC1CCCCCCC1
InChIKey: UXMLOXXUMWKXPV-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 349.48, ALogP 2.86, HBA 3, HBD 2, PSA 78.51, QED 0.77
Compound (SMILES): C=CCn1c(Br)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: GNCMXCGTXLKHJF-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 299.13, ALogP 0.38, HBA 6, HBD 0, PSA 61.82, QED 0.59
Compound (SMILES): O=C(COC(=O)c1ccc2ccccc2n1)NCc1ccccc1
InChIKey: AUEHNAIGOJTVQN-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 320.35, ALogP 2.71, HBA 4, HBD 1, PSA 68.29, QED 0.73
Compound (SMILES): Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3c[nH]cn3)CC2)nc1
InChIKey: COILCGZOLPTBLB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 349.42, ALogP 1.15, HBA 5, HBD 2, PSA 108.05, QED 0.86
Compound (SMILES): CCCOc1ccc(C(=O)NNC(=S)NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1
InChIKey: OZQGMSXLFRKLSE-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 484.58, ALogP 4.64, HBA 5, HBD 3, PSA 92.35, QED 0.27
Compound (SMILES): O=C(Nc1nsc(-c2ccccc2)n1)c1ccc(F)cc1
InChIKey: YGEZZZKWXNGMFD-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 299.33, ALogP 3.6, HBA 4, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): CCOc1ccc2nc(N3CCCC(C(=O)Nc4cccc(Cl)c4C)C3)sc2c1
InChIKey: AYOIDZCEHXSFSB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 429.97, ALogP 5.51, HBA 5, HBD 1, PSA 54.46, QED 0.58
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1[nH]cnc1C(=O)NCC(=O)OC(C)(C)C
InChIKey: WNLCBEGUWODQIA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 372.43, ALogP 1.75, HBA 5, HBD 2, PSA 104.39, QED 0.75
Compound (SMILES): O=C(O)c1ccc(NC(S)=NC2CCCCC2)cc1
InChIKey: QJEZMLRPVYNMOA-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 278.38, ALogP 3.42, HBA 2, HBD 3, PSA 61.69, QED 0.45
Compound (SMILES): O=C(c1ccco1)N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIKey: SDOPVRHXTMFUPI-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 342.44, ALogP 2.78, HBA 3, HBD 0, PSA 53.76, QED 0.83
Compound (SMILES): CCCNC(=O)CSCc1nc(-c2ccc(SC)cc2)oc1C
InChIKey: RIGBJSXZWPMTBF-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 350.51, ALogP 4.13, HBA 5, HBD 1, PSA 55.13, QED 0.73
Compound (SMILES): CCN(CCn1cccn1)C(=O)CCc1nnc(-c2ccccc2)o1
InChIKey: YIZANVKEPSWGCM-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 = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 339.4, ALogP 2.41, HBA 6, HBD 0, PSA 77.05, QED 0.63
Compound (SMILES): CCOc1ccc(C(=O)NCC(=O)OCc2c(F)cccc2Cl)cc1OCC
InChIKey: WXXXRGWAQHNTRB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 409.84, ALogP 3.75, HBA 5, HBD 1, PSA 73.86, QED 0.64
Compound (SMILES): CCn1c(SCC(=O)c2ccccc2)nnc1-c1cccnc1
InChIKey: LUIQOKJUYBUMBA-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 324.41, ALogP 3.34, HBA 6, HBD 0, PSA 60.67, QED 0.51
Compound (SMILES): COC(=O)[C@@]12CCCCN1[C@H](c1ccc(-c3ccc(F)cc3)cc1)[C@@H]1C(=O)N(C)C(=O)[C@@H]12.O=C(O)C(F)(F)F
InChIKey: RDEFIXBEAVMDIQ-BJWSJTOGSA-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 436.48, ALogP 3.18, HBA 5, HBD 0, PSA 66.92, QED 0.55
Compound (SMILES): Cc1c(C(=O)NCCN2CCOCC2)oc2ccc(Br)cc12
InChIKey: PEGUNCMCAMMUQF-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 367.24, ALogP 2.57, HBA 4, HBD 1, PSA 54.71, QED 0.9
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(C(=O)NCCSc2c(-c3ccc(Br)cc3)[nH]c3ccccc23)cc1
InChIKey: FPVZZKPBZXTANR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 558.52, ALogP 5.37, HBA 4, HBD 2, PSA 82.27, QED 0.23
Compound (SMILES): O=C(COC(=O)Cc1ccsc1)NCc1ccc(Cl)cc1
InChIKey: VXNAXQIRLVKSNY-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 323.8, ALogP 2.8, HBA 4, HBD 1, PSA 55.4, QED 0.83
Compound (SMILES): CC(=O)c1cc(-c2ccccc2)n(CC(=O)NCc2cccs2)c1C
InChIKey: QILRSGZKTDWJQU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 352.46, ALogP 4.04, HBA 4, HBD 1, PSA 51.1, QED 0.68
Compound (SMILES): O=c1n(Cc2ccccc2)c2cc(Cl)cnc2n1Cc1ccccc1
InChIKey: OCHRYOCOJQPCER-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 349.82, ALogP 3.95, HBA 4, HBD 0, PSA 39.82, QED 0.56
Compound (SMILES): CCn1c(S)nnc1CCCCc1nnc(S)n1CC
InChIKey: DGNFAOVHTZRYHA-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 312.47, ALogP 2.05, HBA 8, HBD 2, PSA 61.42, QED 0.61
Compound (SMILES): COC(=O)CN1C(=O)Nc2ccc(Cl)cc2C1c1ccccc1
InChIKey: JRMJFPRLKCGTEW-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 330.77, ALogP 3.45, HBA 3, HBD 1, PSA 58.64, QED 0.88
Compound (SMILES): COc1ccccc1CNC(=O)c1cc2c(s1)-c1ccccc1OC2
InChIKey: SVQNEKGBAPIKOC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 351.43, ALogP 4.25, HBA 4, HBD 1, PSA 47.56, QED 0.76
Compound (SMILES): COc1cccc(CNc2ncc(-c3ccccc3)n2C)c1
InChIKey: BARPEIVVCNYBIT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 293.37, ALogP 3.71, HBA 4, HBD 1, PSA 39.08, QED 0.78
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)c1cc(S(=O)(=O)N2CCc3ccccc3C2)ccc1F
InChIKey: MIJKKGGIEODRKN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 479.36, ALogP 5.13, HBA 3, HBD 1, PSA 66.48, QED 0.56
Compound (SMILES): Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)cc1
InChIKey: DZRJCGLLHOWLAB-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 432.29, ALogP 2.16, HBA 6, HBD 2, PSA 114.46, QED 0.65
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3cccc(C)c3)cc2)nc(OC)n1
InChIKey: ZCNCHUWWRUFHTG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 458.5, ALogP 2.62, HBA 8, HBD 2, PSA 128.74, QED 0.5
Compound (SMILES): COc1cccc(N2CC(C(=O)Nc3c(C)cccc3C)CC2=O)c1
InChIKey: ZPDOENHHPQQZPG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 338.41, ALogP 3.3, HBA 3, HBD 1, PSA 58.64, QED 0.93
Compound (SMILES): Cc1ccc(C(=O)Nc2nc(C)c(C(=O)Nc3ccc4c(c3)CCC4)s2)cc1
InChIKey: ATKBHPCMMTXFNF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 391.5, ALogP 4.75, HBA 4, HBD 2, PSA 71.09, QED 0.67
Compound (SMILES): O=C1CC(c2cc(F)cc(F)c2)c2cc3c(cc2N1)OCO3
InChIKey: AYNGNKICEAHPHC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 303.26, ALogP 3.17, HBA 3, HBD 1, PSA 47.56, QED 0.88
Compound (SMILES): COc1ccccc1OCC(=O)NCc1nc(-c2ccc(Cl)cc2)no1
InChIKey: FMAANAOYRDRPMU-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 373.8, ALogP 3.09, HBA 6, HBD 1, PSA 86.48, QED 0.68
Compound (SMILES): O=C(c1csnn1)N1CCC2(CC1)CCN(c1ccncc1)CC2
InChIKey: IMWIBCFLGGZQCV-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 343.46, ALogP 2.46, HBA 6, HBD 0, PSA 62.22, QED 0.84
Compound (SMILES): Cc1ccc(C(=O)N2c3nc(-c4ccco4)nn3C3(CCCCC3)[C@@H]3CCCC[C@@H]32)cc1
InChIKey: CFKDGSLKTZRYEL-RTWAWAEBSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 430.55, ALogP 5.73, HBA 5, HBD 0, PSA 64.16, QED 0.52
Compound (SMILES): NCCNC[C@H](O)CO
InChIKey: XNFWIOGJYCWFBP-YFKPBYRVSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 134.18, ALogP -2.11, HBA 4, HBD 4, PSA 78.51, QED 0.32
Compound (SMILES): O=C(CSc1nnnn1-c1ccccc1)c1ccco1
InChIKey: CHRHVYMVZYFEQP-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 286.32, ALogP 2.23, HBA 7, HBD 0, PSA 73.81, QED 0.53