lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CCc1cc(Cl)ccc1OCCNCCCOC.O=C(O)C(=O)O
InChIKey: WGYVEZBRBINRCH-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 283.8, ALogP 3.07, HBA 3, HBD 1, PSA 30.49, QED 0.53
Compound (SMILES): O=C(Nc1ccccc1)OCc1cn(-c2ccccc2)nn1
InChIKey: BDQSGYIUXWSWHJ-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 294.31, ALogP 3.02, HBA 5, HBD 1, PSA 69.04, QED 0.8
Compound (SMILES): O=C(O)c1ccccc1N1C(=O)C2C3c4ccccc4C(Br)(c4ccccc43)C2C1=O
InChIKey: NSVDRYODDBNTFR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 474.31, ALogP 4.29, HBA 3, HBD 1, PSA 74.68, QED 0.44
Compound (SMILES): O=C(CCSc1nnnn1-c1ccccc1)N1CCOCC1
InChIKey: FNRUIXNNGVCMJW-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 319.39, ALogP 1, HBA 7, HBD 0, PSA 73.14, QED 0.77
Compound (SMILES): Cn1c(CO)cnc1SCC(=O)c1ccc(Br)cc1
InChIKey: XKRWVEKRDJDNNK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 341.23, ALogP 2.65, HBA 5, HBD 1, PSA 55.12, QED 0.67
Compound (SMILES): CCOc1ccccc1CNC(=O)c1cc2oc3ccccc3c2n1C
InChIKey: VJLRLPUZYDVCND-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 348.4, ALogP 4.25, HBA 4, HBD 1, PSA 56.4, QED 0.59
Compound (SMILES): Cn1c(C(=O)N2CCc3ccccc3C2)cc2c(=O)n3ccccc3nc21
InChIKey: MXEYKZCVFLSIEZ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 358.4, ALogP 2.38, HBA 5, HBD 0, PSA 59.61, QED 0.52
Compound (SMILES): Cc1sc2nc3n(c(=O)c2c1C)CCCS3
InChIKey: FAGUTPWOTHLFHR-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 252.36, ALogP 2.57, HBA 5, HBD 0, PSA 34.89, QED 0.68
Compound (SMILES): O=C(NNC(=O)c1cc(-c2ccccc2)nn1-c1ccccc1)c1ccccc1
InChIKey: BWSDYKXKOONUOR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 382.42, ALogP 3.61, HBA 4, HBD 2, PSA 76.02, QED 0.53
Compound (SMILES): Cc1cc(C)n(Cc2ccc(NC(=O)c3ccc(COc4ccccc4Br)cc3)cc2)n1
InChIKey: LSIJVGVQXDFLSS-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 490.4, ALogP 6.14, HBA 4, HBD 1, PSA 56.15, QED 0.34
Compound (SMILES): C=CCNC(=O)C12CCC(C)(C(=O)[C@H]1Br)C2(C)C
InChIKey: JRRPIBNLDTXMLD-BZFQTPOWSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 314.22, ALogP 2.45, HBA 2, HBD 1, PSA 46.17, QED 0.64
Compound (SMILES): CC(N=C(S)Nc1ccccc1)C1COc2ccccc2O1
InChIKey: OFWGWRCVTONDAC-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 314.41, ALogP 3.61, HBA 3, HBD 2, PSA 42.85, QED 0.52
Compound (SMILES): O=c1cc(CN2CCN(c3ccc(O)cc3)CC2)nc2scc(-c3ccccc3)n12
InChIKey: GRHHVJNBLUNOKZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 418.52, ALogP 3.45, HBA 7, HBD 1, PSA 61.08, QED 0.55
Compound (SMILES): CCN1C(C(=O)c2ccccc2)=C(O)c2ccccc2S1(=O)=O
InChIKey: JMAPLYWTURMZDC-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 329.38, ALogP 2.82, HBA 4, HBD 1, PSA 74.68, QED 0.88
Compound (SMILES): Cc1ccccc1OCCNC(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIKey: NCTQOMCGXYLRMS-DHZHZOJOSA-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 326.35, ALogP 3.11, HBA 4, HBD 1, PSA 81.47, QED 0.37
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)c2cc(C)n(CC(c3ccccc3)N(C)C)c2C)cc1
InChIKey: CKBZLYCBSLDIOK-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 439.58, ALogP 3.83, HBA 5, HBD 1, PSA 71.41, QED 0.61
Compound (SMILES): O=C(CNC(=S)NC(=O)c1ccco1)c1ccccc1
InChIKey: RTHUAJRQVCXFAY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 288.33, ALogP 1.77, HBA 4, HBD 2, PSA 71.34, QED 0.66
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCC1)n2CCCSc1nc2ccccc2o1
InChIKey: IRHAVPMKUGWQIE-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 426.5, ALogP 2.35, HBA 9, HBD 1, PSA 101.95, QED 0.37
Compound (SMILES): O=C(Nc1ccccc1N1CCN(c2ccc(F)cc2)CC1)C1CCCCC1
InChIKey: SYOVHAWDOLJOAN-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 381.5, ALogP 4.67, HBA 3, HBD 1, PSA 35.58, QED 0.84
Compound (SMILES): CC(=O)N1CCN(c2ccc(NC(=O)c3ccc(OCc4ccccc4)cc3)cc2)CC1
InChIKey: JZHKOQIVIBVGJX-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 429.52, ALogP 4.19, HBA 4, HBD 1, PSA 61.88, QED 0.64
Compound (SMILES): CC(C)/C=C/C(=O)N1CCCC(N2CCN(c3ccccc3F)CC2)C1
InChIKey: YMCGTUUIRCFIIG-MDZDMXLPSA-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 359.49, ALogP 3.15, HBA 3, HBD 0, PSA 26.79, QED 0.77
Compound (SMILES): COc1ccc(C(=O)Nc2ccc([N+](=O)[O-])cn2)cc1OC
InChIKey: KGYVWHNYODNIIM-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 303.27, ALogP 2.26, HBA 6, HBD 1, PSA 103.59, QED 0.67
Compound (SMILES): O=[N+]([O-])c1cc([N+](=O)[O-])c(-c2cc[nH]n2)s1
InChIKey: LADJOTIRVFRCJJ-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 240.2, ALogP 1.95, HBA 6, HBD 1, PSA 114.96, QED 0.65
Compound (SMILES): CC(=O)NC(c1ccc(C)cc1)c1cc([N+](=O)[O-])c2cccnc2c1O
InChIKey: VNUHGJFWJAIONI-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 351.36, ALogP 3.38, HBA 5, HBD 2, PSA 105.36, QED 0.55
Compound (SMILES): CCN(CC)c1ccc(NC(=O)CSc2nc(C)cc(O)n2)cc1
InChIKey: KXEFCMFPOYOYRY-UHFFFAOYSA-N
Target: Aspartyl aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8I2J3
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of M1 and M17 aminopeptidases: QFRET-based biochemical high throughput dose response assay for inhibitors of the Plasmodium falciparum M18 Aspartyl Aminopeptidase (PFM18AAP). (Class of assay: confirmatory) [Related PubChem assays: 1619 (Screening assay (M17LAP inhibitors).), 1445 (Screening assay (M1AAP inhibitors).)]
Measurement: IC50 > 73456 nM (pChEMBL 4.133999824523926)
Descriptors: MW 346.46, ALogP 3.07, HBA 6, HBD 2, PSA 78.35, QED 0.59
Compound (SMILES): CCN(C(=O)c1c(OC)cccc1OC)c1nnc(-c2cccnc2)s1
InChIKey: FZKVYHJJWFYWHF-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 370.43, ALogP 3.28, HBA 7, HBD 0, PSA 77.44, QED 0.66
Compound (SMILES): O=C(/C=C/c1ccccc1Cl)Nc1ccc2c(c1)C(=O)NC2=O
InChIKey: JENMTPUZLVWREN-VMPITWQZSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Confirmation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 2528 (qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 6461.8 nM (pChEMBL 5.190000057220459)
Descriptors: MW 326.74, ALogP 2.88, HBA 3, HBD 2, PSA 75.27, QED 0.67
Compound (SMILES): O=C1NC(=O)C(CCc2ccncc2)(Cc2cccc(Cl)c2Cl)C(=O)N1c1ccc(Br)cc1
InChIKey: SMSOKPXVDHTHHH-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 547.24, ALogP 5.6, HBA 4, HBD 1, PSA 79.37, QED 0.41
Compound (SMILES): Cc1cc(C)c2c(-n3cccc3)c(NC(=O)OC(C)C)sc2n1
InChIKey: MFNCFTZOIXGWAC-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 329.43, ALogP 4.66, HBA 5, HBD 1, PSA 56.15, QED 0.76
Compound (SMILES): CSc1ccc(-c2nc(CSCC(=O)NCCCN3CCCC3=O)c(C)o2)cc1
InChIKey: XGVIPYXPGKKIQP-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 433.6, ALogP 3.73, HBA 6, HBD 1, PSA 75.44, QED 0.45
Compound (SMILES): Cc1cc(C)c2c(c1)-c1cc(C)nn1C(c1cccnc1)N2
InChIKey: SIYCNGDFELIGGB-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 1774 nM (pChEMBL 5.75)
Descriptors: MW 290.37, ALogP 3.84, HBA 4, HBD 1, PSA 42.74, QED 0.74
Compound (SMILES): COc1ccc(OCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1
InChIKey: FSSMIHBFLCRSIM-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 424.91, ALogP 2.26, HBA 5, HBD 0, PSA 76.15, QED 0.71
Compound (SMILES): CCN1C(C)=C(C)S/C1=C1\SC(=S)N(N)C1=O
InChIKey: FVNGKHVKDJDONU-CLFYSBASSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 287.44, ALogP 2.21, HBA 6, HBD 1, PSA 49.57, QED 0.35
Compound (SMILES): CCn1c(SCC(=O)C(C)(C)C)nnc1-c1ccccn1
InChIKey: JRRCRKBDYZPBHT-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 304.42, ALogP 3.07, HBA 6, HBD 0, PSA 60.67, QED 0.79
Compound (SMILES): CC1(C)Cc2nc(NC3CCCCC3)c(C#N)cc2CO1
InChIKey: NMIPGTKZQFIPIC-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 285.39, ALogP 3.55, HBA 4, HBD 1, PSA 57.94, QED 0.9
Compound (SMILES): Cc1cc(Cl)ccc1OCc1cn2cccnc2n1
InChIKey: VIEYBSQJYOJUSR-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 273.72, ALogP 3.27, HBA 4, HBD 0, PSA 39.42, QED 0.74
Compound (SMILES): CCC(C)NC(=O)CSC1=Nc2ccccc2C2=NC(CC(=O)NCc3ccccc3)C(=O)N12
InChIKey: KTTDSJVWEUPSFS-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 477.59, ALogP 3, HBA 6, HBD 2, PSA 103.23, QED 0.61
Compound (SMILES): C=CCn1c(=N)c(S(=O)(=O)c2ccc(C)c(C)c2)cc2c(=O)n3ccccc3nc21
InChIKey: FHRJSUUAGIDHJY-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 = 52200 nM (pChEMBL 4.28000020980835)
Descriptors: MW 420.49, ALogP 2.76, HBA 7, HBD 1, PSA 97.29, QED 0.41
Compound (SMILES): Cc1ccc(C(=O)C2Oc3ccccc3C3CC(c4ccc(C)cc4)=NN23)cc1
InChIKey: POAOKVLBUMZPNR-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 382.46, ALogP 5.06, HBA 4, HBD 0, PSA 41.9, QED 0.6
Compound (SMILES): Nc1cc(-c2ccccc2)nn1Cc1ccc(Cl)cc1
InChIKey: FRRXTDGETSNRAZ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 283.76, ALogP 3.83, HBA 3, HBD 1, PSA 43.84, QED 0.79
Compound (SMILES): CN(C)CCSc1nc(-c2ccccc2)nc2c1CCCC2
InChIKey: OIOIVQUTUSYVRX-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 313.47, ALogP 3.68, HBA 4, HBD 0, PSA 29.02, QED 0.62
Compound (SMILES): CCN1CCCC1CNCc1cccc(OC)c1OCc1ccc(F)cc1.Cl
InChIKey: LYNDQQHZDNYWGF-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 372.48, ALogP 3.99, HBA 4, HBD 1, PSA 33.73, QED 0.72
Compound (SMILES): CCN1CCN(CC(=O)NC2CCCC2)C(=O)C1=O
InChIKey: CGEWXFFLHDDBPZ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 267.33, ALogP -0.26, HBA 3, HBD 1, PSA 69.72, QED 0.71
Compound (SMILES): CCOc1cc2[nH]c(=S)n(Cc3ccc(C(=O)N4CCN(C)CC4)cc3)c(=O)c2cc1OCC
InChIKey: VYKWJOKNHQZTBV-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 482.61, ALogP 3.29, HBA 7, HBD 1, PSA 79.8, QED 0.52
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(CCO)CC2)cc1-c1nnc2c3ccccc3c(C)nn12
InChIKey: YXKDUPCQAJHYCS-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 466.57, ALogP 1.86, HBA 8, HBD 1, PSA 103.93, QED 0.48
Compound (SMILES): CCO/C(O)=C(/C(=O)Nc1ccc(Cl)cc1Cl)C1=NC(C)(C)Cc2ccccc21
InChIKey: RHPZFPKZRYWLDF-DYTRJAOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 433.34, ALogP 5.56, HBA 4, HBD 2, PSA 70.92, QED 0.48
Compound (SMILES): O=C(C[n+]1ccc(-c2nnc3n2CCCCC3)cc1)c1ccc(Cl)cc1.[Br-]
InChIKey: SSJZWNFOIYUZDY-UHFFFAOYSA-M
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 367.86, ALogP 3.5, HBA 4, HBD 0, PSA 51.66, QED 0.52
Compound (SMILES): O=C(c1ccc2oc(CCCc3ccccc3)nc2c1)N1CCCC1
InChIKey: VJFKBCSNSSRUNC-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 334.42, ALogP 4.24, HBA 3, HBD 0, PSA 46.34, QED 0.7
Compound (SMILES): Oc1ccc(Cl)cc1CNn1cnnc1
InChIKey: DXHHDPYDOJGYAV-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 224.65, ALogP 1.38, HBA 5, HBD 2, PSA 62.97, QED 0.83
Compound (SMILES): Oc1nc(N2CCN(c3ccccc3)CC2)nc2c1CCC2
InChIKey: GFJGWBGVLQJDFB-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 296.37, ALogP 2, HBA 5, HBD 1, PSA 52.49, QED 0.92
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)Nc1ccccc1F
InChIKey: PFMSKWIZQXQRNQ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 351.4, ALogP 3.03, HBA 3, HBD 2, PSA 78.51, QED 0.89
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-n3nc(C)cc3C)cc2)cc1OC
InChIKey: MFRYOSAKHOACKW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 351.41, ALogP 3.76, HBA 5, HBD 1, PSA 65.38, QED 0.76
Compound (SMILES): Cc1ccc(-c2cc(C(=O)OCC(=O)Nc3ncc(C(F)(F)F)cc3Cl)c3ccccc3n2)cc1
InChIKey: DMSCQHJCDWXAKX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 499.88, ALogP 6.07, HBA 5, HBD 1, PSA 81.18, QED 0.34
Compound (SMILES): CN(C)S(=O)(=O)Oc1ccsc1C(=O)Nc1ccc(Br)cc1
InChIKey: KWTDMROADGOLEY-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 405.3, ALogP 2.95, HBA 5, HBD 1, PSA 75.71, QED 0.83
Compound (SMILES): COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1
InChIKey: HJPWDBYNFMCBIT-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 413.46, ALogP 2.33, HBA 7, HBD 1, PSA 99.52, QED 0.67
Compound (SMILES): Cc1ccccc1OCCNCC(C)O.O=C(O)C(=O)O
InChIKey: UPWCXYJLLBEZJL-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 209.29, ALogP 1.34, HBA 3, HBD 2, PSA 41.49, QED 0.69
Compound (SMILES): Cc1ccc(CSc2nnc(CCCCCNC(=O)OC(C)(C)C)o2)cc1
InChIKey: RIQRMOFDLUOCSW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 391.54, ALogP 4.91, HBA 6, HBD 1, PSA 77.25, QED 0.48
Compound (SMILES): CCOc1ccc(Cc2nc(-c3nonc3N)no2)cc1OCC
InChIKey: INYFXZYTOBSEMS-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 331.33, ALogP 2.09, HBA 9, HBD 1, PSA 122.32, QED 0.69
Compound (SMILES): Cc1nc2ncnn2c(O)c1CC(=O)O
InChIKey: UVDKJBHCXWAYPH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 208.18, ALogP -0.23, HBA 6, HBD 2, PSA 100.61, QED 0.71
Compound (SMILES): O=C(NCCn1ccc2ccccc21)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: QMGDYINHVGUQDW-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 411.53, ALogP 3.25, HBA 4, HBD 1, PSA 71.41, QED 0.68
Compound (SMILES): CC(=O)Nc1cccc(N(C)C)c1
InChIKey: MHGIJXSAUHOIDU-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 178.23, ALogP 1.71, HBA 2, HBD 1, PSA 32.34, QED 0.75
Compound (SMILES): O=C(CSc1nnc(-c2cccnc2)s1)Nc1ccc(C(=O)O)cc1
InChIKey: GUYCPRZZAYZCOF-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 372.43, ALogP 3.03, HBA 7, HBD 2, PSA 105.07, QED 0.64
Compound (SMILES): COc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)ccc1Oc1ccc([N+](=O)[O-])cn1
InChIKey: HRMXCMSSULCOOK-YBFXNURJSA-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 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 503.47, ALogP 3.63, HBA 8, HBD 2, PSA 153, QED 0.2
Compound (SMILES): Cc1cccc(C)c1OCC(=O)NNC(=O)CCNC(=O)c1ccc(Br)cc1
InChIKey: PNWGIKDPRADWNQ-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 448.32, ALogP 2.41, HBA 4, HBD 3, PSA 96.53, QED 0.57
Compound (SMILES): Cn1cc(/C=C/C(=O)c2ccccc2)c2ccccc21
InChIKey: CILQBPPLINUZPV-VAWYXSNFSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 261.32, ALogP 4.07, HBA 2, HBD 0, PSA 22, QED 0.51
Compound (SMILES): Cc1cc(NC(=O)CCC(=O)N(CC(=O)NCC2CCCO2)c2ccc3c(c2)OCCO3)no1
InChIKey: GOWMCPDXPOYNCN-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 472.5, ALogP 1.8, HBA 8, HBD 2, PSA 132.23, QED 0.56
Compound (SMILES): CCCc1n(CC(O)COC2CCCCC2)c2ccccc2[n+]1C.[I-]
InChIKey: XNXFIRBCAFTONW-UHFFFAOYSA-M
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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 331.48, ALogP 3.13, HBA 3, HBD 1, PSA 38.27, QED 0.79
Compound (SMILES): Cc1ccc(C)c(N2C(=N)S/C(=C\c3ccc(-c4ccccc4C(=O)O)o3)C2=O)c1
InChIKey: UNELMGUYQOCWST-HTHTTXKWSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 10410 nM (pChEMBL 4.980000019073486)
Descriptors: MW 418.47, ALogP 5.32, HBA 5, HBD 2, PSA 94.6, QED 0.56
Compound (SMILES): CCCCN1C(=O)CC(Nc2ccc(CC)cc2)C1=O
InChIKey: AKJMHPBPLSALRC-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 274.36, ALogP 2.59, HBA 3, HBD 1, PSA 49.41, QED 0.81
Compound (SMILES): c1ccc2sc(NCC3CCCO3)nc2c1
InChIKey: ZBYZZQOXZMQOCI-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 234.32, ALogP 2.89, HBA 4, HBD 1, PSA 34.15, QED 0.89
Compound (SMILES): O=[N+]([O-])/C(C(Cl)=C(Cl)Cl)=C(\Nc1ccc(F)cc1)n1cncn1
InChIKey: CWNFJWOWSFHTRP-ZRDIBKRKSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 378.58, ALogP 3.82, HBA 6, HBD 1, PSA 85.88, QED 0.49
Compound (SMILES): CCOc1ccc(S(=O)(=O)NCCC(=O)Nc2cccc(C(=O)OC)c2)cc1
InChIKey: WFBCFFFMDGUDNW-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 406.46, ALogP 2.18, HBA 6, HBD 2, PSA 110.8, QED 0.62
Compound (SMILES): CCOC(=O)COc1ccc(S(=O)(=O)NCc2cccnc2)cc1
InChIKey: ARYKBENZXGJEQR-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 350.4, ALogP 1.5, HBA 6, HBD 1, PSA 94.59, QED 0.73
Compound (SMILES): Cc1ccccc1OCC(=O)OC(C)CN1CCN(C)CC1.Cl
InChIKey: ILZTWVJQORCVLB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 306.41, ALogP 1.55, HBA 5, HBD 0, PSA 42.01, QED 0.75
Compound (SMILES): CCn1c(NC(=O)c2ccccc2)nc2ccccc21
InChIKey: FIPQMNCEYYBWTC-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 265.32, ALogP 3.31, HBA 3, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): CCc1sc(N(C(=O)Cc2ccccc2)c2ccc(F)cc2)nc1-c1ccccc1
InChIKey: OSBQCJAPWIRSKL-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 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 416.52, ALogP 6.42, HBA 3, HBD 0, PSA 33.2, QED 0.36
Compound (SMILES): Cn1c(=O)oc2cc(S(=O)(=O)NCCC(=O)NC3CCCC3)ccc21
InChIKey: JGEYSLVWZUGVRU-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 367.43, ALogP 0.86, HBA 6, HBD 2, PSA 110.41, QED 0.79
Compound (SMILES): O=C(NC(c1cccnc1)C(F)(F)F)c1cc(COc2ccc3c(c2)CCCC3)on1
InChIKey: COQSUFWQMCGSLD-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 431.41, ALogP 4.56, HBA 5, HBD 1, PSA 77.25, QED 0.62
Compound (SMILES): O=C(CN1CCCCCC1)Nc1ccc(F)c(F)c1F
InChIKey: WNROZSOABXSQKV-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 286.3, ALogP 2.92, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): Cc1ccc(CN2CCSc3ccc(C(=O)NCCCN4CCOCC4)cc32)cc1
InChIKey: SXGPZFJKMHVTRP-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 425.6, ALogP 3.56, HBA 5, HBD 1, PSA 44.81, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(Cc3cccs3)n2-c2ccccc2)cc1
InChIKey: ZRAWNCUPBJISSB-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 485.62, ALogP 3.3, HBA 8, HBD 2, PSA 119.97, QED 0.37
Compound (SMILES): CCOC(=O)C1CCCN(CC(=O)c2c[nH]c3ccc(C)cc23)C1
InChIKey: FHMCZCLQNLMUQY-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 328.41, ALogP 2.93, HBA 4, HBD 1, PSA 62.4, QED 0.68
Compound (SMILES): O=C(CCOc1ccccc1)N1CCN(c2ccc(O)cc2)CC1
InChIKey: OVRLSAUXCAQZRL-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 326.4, ALogP 2.51, HBA 4, HBD 1, PSA 53.01, QED 0.92
Compound (SMILES): CCc1n(CC(O)COCC2CC=CCC2)c2ccccc2[n+]1C.[I-]
InChIKey: UBJWVWWATXQNIL-UHFFFAOYSA-M
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 329.46, ALogP 2.76, HBA 3, HBD 1, PSA 38.27, QED 0.63
Compound (SMILES): CC(=O)c1cnc(-c2ccccc2)s1
InChIKey: QAJAPTFQPWENFK-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: Counter Screen using XIAP-Bir3 for Chemical Antagonists of Bir1/2 domains of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1514, AID1638, AID1749, AID1750, AID488957, AID488963]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 203.27, ALogP 3.01, HBA 3, HBD 0, PSA 29.96, QED 0.7
Compound (SMILES): CN(C)C(=O)/C(=C\c1cccc(Oc2ccccc2)c1)NC(=O)c1ccccc1
InChIKey: JHGHBKKCLCUXFB-OQKWZONESA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 386.45, ALogP 4.34, HBA 3, HBD 1, PSA 58.64, QED 0.64
Compound (SMILES): COc1c(C)cc(C(=O)C2CCCN(Cc3cccc(O)c3)C2)cc1C
InChIKey: LYEPYNGDPQCPDC-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 353.46, ALogP 4.11, HBA 4, HBD 1, PSA 49.77, QED 0.82
Compound (SMILES): COc1cccc(C(=O)Nc2nnc(S(=O)(=O)N(C)Cc3ccccc3)s2)c1
InChIKey: PLDQCIJKXJSEEI-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 418.5, ALogP 2.62, HBA 7, HBD 1, PSA 101.49, QED 0.59
Compound (SMILES): CSc1ncccc1C(=O)OCC(=O)Nc1ccc2c(c1)OCO2
InChIKey: NSGXWGGORJWGHR-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 < 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 346.36, ALogP 2.33, HBA 7, HBD 1, PSA 86.75, QED 0.66
Compound (SMILES): Cc1nnc(NC(=O)CSc2nnc(C)n2Cc2ccccc2)s1
InChIKey: QZZBDPKTKBILFV-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 360.47, ALogP 2.53, HBA 8, HBD 1, PSA 85.59, QED 0.68
Compound (SMILES): COc1ccc(N2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3Cc3cccc(C)c3)CC2)cc1
InChIKey: RVDFNVRUAHBFKQ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 460.54, ALogP 2.12, HBA 8, HBD 1, PSA 88.39, QED 0.49