lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C)c2c(O)nc(SCc3ccccc3)nc2n1
InChIKey: WZVOLRGGVHCJKA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 297.38, ALogP 3.64, HBA 5, HBD 1, PSA 58.9, QED 0.59
Compound (SMILES): Cc1cccc(OCC(=O)NC(=S)N2CCCc3ccccc32)c1
InChIKey: MIFCIOSXIXIIRZ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 340.45, ALogP 3.23, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): CCN(C(=O)c1ccccc1Cl)c1ccccc1
InChIKey: CLYJUAKTPOEIAZ-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 259.74, ALogP 4.01, HBA 1, HBD 0, PSA 20.31, QED 0.82
Compound (SMILES): CC(C)(C)NC(=O)C(=O)NNC(=O)COc1ccc(Br)cc1
InChIKey: ZCHHLGHWXDWTDU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 372.22, ALogP 0.89, HBA 4, HBD 3, PSA 96.53, QED 0.54
Compound (SMILES): CN(Cc1c(F)cccc1Cl)S(=O)(=O)c1cccs1
InChIKey: BTOUYSBEUMMTTK-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 319.81, ALogP 3.36, HBA 3, HBD 0, PSA 37.38, QED 0.87
Compound (SMILES): O=C(CSc1nnc(-c2ccco2)o1)c1ccc[nH]1
InChIKey: CGBBFACQKKWJSA-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 275.29, ALogP 2.63, HBA 6, HBD 1, PSA 84.92, QED 0.57
Compound (SMILES): COc1ccc(-c2noc(-c3cccc(Cl)c3)n2)cc1OC
InChIKey: ITDKKBUNLWLIDV-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 316.74, ALogP 4.07, HBA 5, HBD 0, PSA 57.38, QED 0.73
Compound (SMILES): Cc1cc2nsnc2c(S(=O)(=O)NCC(=O)O)c1C
InChIKey: ICPOYWRUPZYGHM-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 301.35, ALogP 0.67, HBA 6, HBD 2, PSA 109.25, QED 0.86
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(-c2ccco2)nc2ccccc12.Cl
InChIKey: ISMSASIBTXZSRX-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 337.42, ALogP 3.57, HBA 4, HBD 1, PSA 58.37, QED 0.72
Compound (SMILES): COc1ccc(-c2nc(CSCC(=O)NC3CCCC3)c(C)o2)cc1OC
InChIKey: VLIUFUYKWPJVGT-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 390.51, ALogP 3.96, HBA 6, HBD 1, PSA 73.59, QED 0.74
Compound (SMILES): CCOCCCNC(=O)C1c2cc(OC)c(OC)cc2C(=O)N2CCCCC12
InChIKey: ASGQLHRVGCFUGN-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 390.48, ALogP 2.34, HBA 5, HBD 1, PSA 77.1, QED 0.69
Compound (SMILES): CSCC[C@H](NC(=O)C(C)Oc1ccc(Cl)cc1)c1nc2ccccc2[nH]1
InChIKey: IFBOYAFSTRYIPG-UWBLVGDVSA-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 403.94, ALogP 4.59, HBA 4, HBD 2, PSA 67.01, QED 0.58
Compound (SMILES): O=C(NCCO)C(=O)Nc1cc2c3c(c1)CCC(=O)N3CCC2
InChIKey: AVJDNZYKYKHZGV-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 317.35, ALogP -0.04, HBA 4, HBD 3, PSA 98.74, QED 0.68
Compound (SMILES): CN(Cc1ccc(F)cc1)C(=O)c1sccc1-c1ccccc1
InChIKey: VVSLBKHDQSXDPA-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 325.41, ALogP 4.83, HBA 2, HBD 0, PSA 20.31, QED 0.67
Compound (SMILES): CCOC(=O)N1C2C=C(C)[C@@H]2[C@@H]2CC(=O)N21
InChIKey: VFLSFDOFXUHWMN-CFGJQEBVSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 222.24, ALogP 0.92, HBA 3, HBD 0, PSA 49.85, QED 0.49
Compound (SMILES): Cc1nn(-c2ccc(N3CCCCC3)nn2)c(C)c1CCC(=O)NCc1ccccc1
InChIKey: AFOGCNCFKRITSF-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 418.55, ALogP 3.52, HBA 6, HBD 1, PSA 75.94, QED 0.64
Compound (SMILES): CCn1c(=S)sc2c(O)nc(SCC(=O)Nc3cc(OC)ccc3OC)nc21
InChIKey: UHPBTGJFEUCPPG-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 6575 nM (pChEMBL 5.179999828338623)
Descriptors: MW 438.56, ALogP 3.7, HBA 10, HBD 2, PSA 98.5, QED 0.33
Compound (SMILES): Cn1c(=O)c(Sc2ccccc2)c(O)c2ccccc21
InChIKey: WPJZKSCMQWHANJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 283.35, ALogP 3.4, HBA 4, HBD 1, PSA 42.23, QED 0.78
Compound (SMILES): O=C(NCC1CCCN1S(=O)(=O)c1cccs1)C(=O)Nc1ccc(F)cc1F
InChIKey: ATQLZFJZFVZOKR-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 429.47, ALogP 1.93, HBA 5, HBD 2, PSA 95.58, QED 0.71
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc3nc(N4CCCCC4)cc(C)c3c2)cc1
InChIKey: ZXZHCCUMHSOTRH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 389.5, ALogP 4.72, HBA 4, HBD 1, PSA 54.46, QED 0.69
Compound (SMILES): CCCNC(=O)CN(C)C(=O)c1[nH]nc2ccccc12
InChIKey: PGDBMOAAFZUDDB-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 274.32, ALogP 1.16, HBA 3, HBD 2, PSA 78.09, QED 0.86
Compound (SMILES): CCNc1ccc(C(=O)OCC)cc1NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: LMVJRZCKRDXQJE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 461.54, ALogP 2.57, HBA 7, HBD 2, PSA 114.04, QED 0.58
Compound (SMILES): Cc1nc2ccccc2nc1OCC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1
InChIKey: XZZTZQYYOASIFV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 446.43, ALogP 3.81, HBA 6, HBD 1, PSA 76.58, QED 0.64
Compound (SMILES): COc1cccc(-n2cc(-c3ccc(F)cc3)nc2S)c1
InChIKey: GHIXZXRURQJMSC-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 300.36, ALogP 3.98, HBA 4, HBD 1, PSA 27.05, QED 0.74
Compound (SMILES): O=C(C1CC2CCC1C2)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: KGLVIMQUKMJOGD-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 342.44, ALogP 2.5, HBA 4, HBD 0, PSA 42.01, QED 0.85
Compound (SMILES): CCOc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(OC)c(OC)cc3[N+](=O)[O-])C2=O)cc1
InChIKey: AOBLHCMYBCLMQH-OQLLNIDSSA-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 441.4, ALogP 2.68, HBA 8, HBD 1, PSA 137.31, QED 0.3
Compound (SMILES): Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)N2CCCC2)cc1
InChIKey: NNGAZBQBBFBGJC-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 = 100 nM (pChEMBL 7)
Descriptors: MW 344.44, ALogP 3.03, HBA 3, HBD 1, PSA 66.48, QED 0.93
Compound (SMILES): COc1ncc2nc(C)c(=O)n(CCc3ccccc3)c2n1
InChIKey: SQOBIHKPKNFIPB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 296.33, ALogP 1.75, HBA 6, HBD 0, PSA 69.9, QED 0.73
Compound (SMILES): Cc1cc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)C2c2cccc(Br)c2)no1
InChIKey: HCGAVPSFKRXFFM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 479.29, ALogP 5.27, HBA 6, HBD 1, PSA 96.78, QED 0.4
Compound (SMILES): Cc1cc(C)c(NC(=O)CN2C(=O)NC3(CCOc4ccccc43)C2=O)c(C)c1
InChIKey: SAJGGIYXRUCFJP-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 393.44, ALogP 2.78, HBA 4, HBD 2, PSA 87.74, QED 0.79
Compound (SMILES): COc1ccc(NC(=O)COCc2cc(-c3ccc4c(c3)OCO4)on2)cc1
InChIKey: AGWVKSMQILAOSK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 382.37, ALogP 3.23, HBA 7, HBD 1, PSA 92.05, QED 0.67
Compound (SMILES): Cc1nc(CN2CCN(S(=O)(=O)c3c(Cl)cc(Br)cc3Cl)CC2)cs1.O=C(O)C(=O)O
InChIKey: PUCXTAGDZJMKGM-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 485.26, ALogP 4.03, HBA 5, HBD 0, PSA 53.51, QED 0.66
Compound (SMILES): CC1(C)CC(=O)C=C(NCCN2CCN(C(=O)Nc3ccccc3)CC2)C1
InChIKey: WEQYSHSBPPNCDV-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 370.5, ALogP 2.7, HBA 4, HBD 2, PSA 64.68, QED 0.84
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)CCc2ccccc2)CC1
InChIKey: LPVNNCVGKXMING-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 296.39, ALogP 0.72, HBA 3, HBD 0, PSA 57.69, QED 0.82
Compound (SMILES): O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCC(c2nnnn2-c2ccc(F)cc2)CC1
InChIKey: AOVZEVFZBRBILD-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 471.44, ALogP 3.27, HBA 7, HBD 0, PSA 90.21, QED 0.53
Compound (SMILES): CCOc1ccc(NC(=O)CN(C)C(=O)c2ccccc2SCc2c(C)noc2C)cc1OCC
InChIKey: ATDPCCANKQPRTF-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 497.62, ALogP 5.09, HBA 7, HBD 1, PSA 93.9, QED 0.37
Compound (SMILES): N#Cc1cccc(CS(=O)(=O)c2nc3ccccc3s2)c1
InChIKey: RKNFMPKKGSHYIR-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 314.39, ALogP 3.14, HBA 5, HBD 0, PSA 70.82, QED 0.74
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIKey: SXBKBZFXLXMVMK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 388.45, ALogP 2.13, HBA 5, HBD 1, PSA 84.94, QED 0.85
Compound (SMILES): O=C(CNC1CC1)Nc1cc(C(F)(F)F)ccc1Cl.O=C(O)C(=O)O
InChIKey: OJNZWWIERXOLAN-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 292.69, ALogP 3.05, HBA 2, HBD 2, PSA 41.13, QED 0.9
Compound (SMILES): Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)OCc1nnc(-c2ccccc2)o1
InChIKey: JVEVCVQDSSBIEU-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 408.85, ALogP 4.3, HBA 7, HBD 0, PSA 83.04, QED 0.44
Compound (SMILES): O=C(O)C(=O)O.O=C(c1ccccc1)c1ccc(OCC(O)CNCc2ccc(F)cc2)cc1
InChIKey: OXNCTMHZMZIHQY-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 379.43, ALogP 3.59, HBA 4, HBD 2, PSA 58.56, QED 0.56
Compound (SMILES): O=C(c1cc(-c2ccc(Cl)c(Cl)c2)on1)N1CCN(c2ccccc2)CC1
InChIKey: ZVKVIJBQRWUTSE-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 402.28, ALogP 4.61, HBA 4, HBD 0, PSA 49.58, QED 0.64
Compound (SMILES): CC(=O)C1=C(C)N=C2C(=C(O)c3ccccc32)C1c1ccccc1
InChIKey: JFDMJILXRCTUOJ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 315.37, ALogP 4.42, HBA 3, HBD 1, PSA 49.66, QED 0.89
Compound (SMILES): CCOC(=O)c1c(C)c(C(=O)NCc2ccc(Cl)cc2)c(C)n1C
InChIKey: XGTQGZCQSQBIFJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 348.83, ALogP 3.4, HBA 4, HBD 1, PSA 60.33, QED 0.84
Compound (SMILES): O=C(O)CCC(=O)N1N=C(c2ccc(Br)cc2)CC1c1ccc(Br)cc1
InChIKey: PRFNAXHRPXVAOF-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 480.16, ALogP 4.75, HBA 3, HBD 1, PSA 69.97, QED 0.67
Compound (SMILES): O=C(CSc1nc2ccccc2s1)NCCOc1ccccc1
InChIKey: VEBIFNQLJFTSLJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 344.46, ALogP 3.58, HBA 5, HBD 1, PSA 51.22, QED 0.53
Compound (SMILES): O=C(CSc1nc(O)cc(NS(=O)(=O)c2ccccc2)n1)Nc1ccc(Cl)cc1
InChIKey: PLEOKYLLNRSVLZ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 450.93, ALogP 3.37, HBA 7, HBD 3, PSA 121.28, QED 0.37
Compound (SMILES): COC(=O)c1cc2occc2n1CC(=O)Nc1ccc(C(C)C)cc1
InChIKey: PMKQYFDBOSZASS-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 340.38, ALogP 3.78, HBA 5, HBD 1, PSA 73.47, QED 0.72
Compound (SMILES): CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)c1ccc([N+](=O)[O-])o1
InChIKey: MPAZZXPVAPDGQH-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 360.37, ALogP 3.17, HBA 6, HBD 0, PSA 102.89, QED 0.45
Compound (SMILES): CCOC(=O)C1CCN(S(=O)(=O)c2c(Cl)ccc3nonc23)CC1
InChIKey: IVRFIEILCVIPFK-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 373.82, ALogP 1.84, HBA 7, HBD 0, PSA 102.6, QED 0.75
Compound (SMILES): Cc1cccc(Nc2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccccc23)c1
InChIKey: VKYYUIDNHOUPGY-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 415.48, ALogP 4.16, HBA 7, HBD 1, PSA 89.25, QED 0.47
Compound (SMILES): CC(CCCc1ccccc1)NC(=O)c1nn(-c2ccc(Cl)cc2)nc1CO
InChIKey: JMGLXYGPIUYFMN-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 398.89, ALogP 3.55, HBA 5, HBD 2, PSA 80.04, QED 0.61
Compound (SMILES): O=C(CCCN1C(=O)c2cccnc2C1=O)N1CC(=O)N(CCc2ccccc2)C(=O)C1
InChIKey: BQRRUJHHMVPWSQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 434.45, ALogP 0.9, HBA 6, HBD 0, PSA 107.96, QED 0.6
Compound (SMILES): Cc1c(N2C(=O)c3ccccc3C2=O)c(=O)n(-c2ccccc2)n1C
InChIKey: IPPCCZCGDDPWDT-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 333.35, ALogP 2.29, HBA 5, HBD 0, PSA 64.31, QED 0.68
Compound (SMILES): COc1ccc(S(=O)(=O)CC(=O)c2cc3cccc(C)c3oc2=O)cc1
InChIKey: JBBCRTHXDWLCEW-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 372.4, ALogP 2.77, HBA 6, HBD 0, PSA 90.65, QED 0.51
Compound (SMILES): N#CC(c1ccc(Cl)nn1)c1c(F)cccc1Cl
InChIKey: WPKNFVRIDSHDLH-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 Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 282.11, ALogP 3.58, HBA 3, HBD 0, PSA 49.57, QED 0.85
Compound (SMILES): COc1ccc(C2=NN(C(=O)CSc3ncccn3)C(c3cccc(OC)c3OC)C2)cc1
InChIKey: WJTOOTXNAISVNC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 464.55, ALogP 3.97, HBA 8, HBD 0, PSA 86.14, QED 0.37
Compound (SMILES): CCc1ccccc1NC(=O)Nc1cccc(F)c1
InChIKey: ZIPNPHODCJOAKC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 258.3, ALogP 4.03, HBA 1, HBD 2, PSA 41.13, QED 0.86
Compound (SMILES): CC(C)CNC(=O)COC(=O)c1[nH]nc2ccccc12
InChIKey: NKRSYTYUMVIAOS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 275.31, ALogP 1.49, HBA 4, HBD 2, PSA 84.08, QED 0.81
Compound (SMILES): Cc1nc2ccc3ccccc3c2c(O)c1C/C=C/Cl
InChIKey: QLQATCZVKBMHDG-ONNFQVAWSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 283.76, ALogP 4.7, HBA 2, HBD 1, PSA 33.12, QED 0.69
Compound (SMILES): CSc1ccccc1N=C(S)NCc1ccc(Cl)cc1
InChIKey: RGCBXNSOVMZXEY-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 322.89, ALogP 4.77, HBA 2, HBD 2, PSA 24.39, QED 0.37
Compound (SMILES): Cc1ccc(/N=C2\N=C(N)c3ccccc32)c(C)c1
InChIKey: AGYIICBPHFMLLK-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 249.32, ALogP 3.1, HBA 2, HBD 1, PSA 50.74, QED 0.83
Compound (SMILES): CN1C(=O)CC(=O)N(C)c2cc(S(=O)(=O)N(C)Cc3ccccc3)ccc21
InChIKey: LUJNMDCYWMFMEV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 387.46, ALogP 1.84, HBA 4, HBD 0, PSA 78, QED 0.75
Compound (SMILES): CSCCC1NC(=O)N(CC(=O)Nc2c(C(C)C)cccc2C(C)C)C1=O
InChIKey: DJPKGPSYUDELTN-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 391.54, ALogP 3.55, HBA 4, HBD 2, PSA 78.51, QED 0.66
Compound (SMILES): CCCCC(CC)C(=O)NCC(C)NC(=O)C(CC)CCCC
InChIKey: NQBVGWKSYOLZMJ-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 326.53, ALogP 4.04, HBA 2, HBD 2, PSA 58.2, QED 0.54
Compound (SMILES): CCc1c(C)nc(N)nc1Cl
InChIKey: PYPBCCFJYPGJBA-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 171.63, ALogP 1.58, HBA 3, HBD 1, PSA 51.8, QED 0.65
Compound (SMILES): Oc1ccc(CCc2ccccc2)c2cccnc12
InChIKey: BQZMRISVTJDRJE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) [Related pubchem assays: 2147 (qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E)), 2421 (Probe Summary for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E))]
Measurement: Potency = 9127.5 nM (pChEMBL 5.039999961853027)
Descriptors: MW 249.31, ALogP 3.73, HBA 2, HBD 1, PSA 33.12, QED 0.77
Compound (SMILES): CCn1c(=O)c2cc(C(=O)Nc3cc(OC)c(OC)c(OC)c3)sc2c2ccccc21
InChIKey: XJUXERTZGLXLLP-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 438.51, ALogP 4.51, HBA 7, HBD 1, PSA 78.79, QED 0.48
Compound (SMILES): O=C1c2c(O)ccc([N+](=O)[O-])c2C(=O)c2c([N+](=O)[O-])ccc(O)c21
InChIKey: GJCHQJDEYFYWER-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of NS2B-NS3 intramolecular cleavage in Dengue virus 2 infected in LLC-MK2 cells assessed as inhibition of viral replication measured afer 48 hrs by ELISA
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 330.21, ALogP 1.69, HBA 8, HBD 2, PSA 160.88, QED 0.53
Compound (SMILES): Cc1cc(C)n(-c2nc3ccccc3n3cnnc23)n1
InChIKey: VBMMPUSWRUWCPR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 264.29, ALogP 2.08, HBA 6, HBD 0, PSA 60.9, QED 0.53
Compound (SMILES): O=C(CSc1nnc(-c2cccnc2)n1Cc1ccco1)c1ccc2ccccc2c1
InChIKey: NVHCJNOULMMCIK-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 426.5, ALogP 5.11, HBA 7, HBD 0, PSA 73.81, QED 0.27
Compound (SMILES): Cc1c(CC(=O)NCCCCCC(=O)O)c(=O)oc2c(C)c3oc4c(c3cc12)CCCC4
InChIKey: JOSWPVGNRRIFGB-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of STriatal-Enriched Phosphatase (STEP) in the dual-specificity protein-tyrosine phosphatase VHR Inhibition Assay. (Class of assay: confirmatory) 
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 439.51, ALogP 4.34, HBA 5, HBD 2, PSA 109.75, QED 0.4
Compound (SMILES): Cc1ccc(-n2ncc3c(Nc4cccc(C(F)(F)F)c4)ncnc32)cc1C
InChIKey: FERNNXNDWUYLKQ-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 383.38, ALogP 5.19, HBA 5, HBD 1, PSA 55.63, QED 0.53
Compound (SMILES): CC(C)=CCc1c(O)c(CC=C(C)C)c2c(c1O)-c1cc(O)c(O)cc1CC2
InChIKey: YJJXCOSDPIJFJR-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intestinal Alkaline Phosphatase using Placental Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 380.48, ALogP 5.29, HBA 4, HBD 4, PSA 80.92, QED 0.43
Compound (SMILES): CC(=O)c1ccc(N2CCN(c3ccc(S(=O)(=O)NCCN(C)C)cc3[N+](=O)[O-])CC2)cc1
InChIKey: NPHMBLQOWYMFTC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 475.57, ALogP 1.96, HBA 8, HBD 1, PSA 116.1, QED 0.33
Compound (SMILES): Cc1ccc(-n2c(SCC(=O)Nc3cccc(S(=O)(=O)NC4=NCCCCC4)c3)nc3ccccc3c2=O)cc1C
InChIKey: HAADWFVHLHTKGR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 589.74, ALogP 4.98, HBA 8, HBD 2, PSA 122.52, QED 0.23
Compound (SMILES): COc1ccc(OC)c(NC(=O)C2=C(C)C(=O)OC23CCN(C(C)C)CC3)c1
InChIKey: IBIUMCKSDNEUIR-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 388.46, ALogP 2.76, HBA 6, HBD 1, PSA 77.1, QED 0.78
Compound (SMILES): Cc1nc2c(sc3nc4c(cc32)COC(C)(C)C4)c(=O)n1Cc1ccccc1
InChIKey: CEIOZDWPIWXFJJ-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 391.5, ALogP 4.21, HBA 6, HBD 0, PSA 57.01, QED 0.51
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)NCc3ccc(C)cc3)CC2)cc1
InChIKey: GUEZPKYNSUOOMZ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 403.5, ALogP 2.22, HBA 4, HBD 1, PSA 78.95, QED 0.83
Compound (SMILES): Cc1ccc(NC(=O)COC(=O)CCc2c[nH]c3ccccc23)cc1[N+](=O)[O-]
InChIKey: AORBWWRGQMIDBT-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 381.39, ALogP 3.5, HBA 5, HBD 2, PSA 114.33, QED 0.37
Compound (SMILES): COc1ccc(-c2nc(-c3cccnc3)no2)cc1
InChIKey: QGSSZLCOCAZPAW-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 253.26, ALogP 2.81, HBA 5, HBD 0, PSA 61.04, QED 0.72
Compound (SMILES): Cc1ccc(CSc2nc3ccc(NC(=O)COc4ccccc4)cc3s2)cc1
InChIKey: YHUWQBIJTRGZDW-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 420.56, ALogP 5.91, HBA 5, HBD 1, PSA 51.22, QED 0.38
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSCc1c(C)noc1C
InChIKey: LVYZCVKDASXFKL-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 439.56, ALogP 2.49, HBA 7, HBD 1, PSA 101.74, QED 0.71
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(NC(=O)c3oc4ccc(F)cc4c3C)cc2)c1C
InChIKey: CFSDIFISNFKWGO-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 9875 nM (pChEMBL 5)
Descriptors: MW 443.46, ALogP 4.54, HBA 6, HBD 2, PSA 114.44, QED 0.47
Compound (SMILES): CN(C)/C=C1\N=C(c2cccs2)OC1=O
InChIKey: DHXSEDABKLPSGP-SREVYHEPSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 222.27, ALogP 1.45, HBA 5, HBD 0, PSA 41.9, QED 0.56