lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1oc2ccc(OCC(N)=O)cc2c1C(=O)OC(C)C
InChIKey: RISOMZYXVKYFBK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 = 44860 nM (pChEMBL 4.349999904632568)
Descriptors: MW 291.3, ALogP 2.17, HBA 5, HBD 1, PSA 91.76, QED 0.85
Compound (SMILES): CN(C(=S)NC(=O)C1(C)CC1(Cl)Cl)c1ccccc1
InChIKey: IFSUAVMIUGUSKU-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 317.24, ALogP 3.11, HBA 2, HBD 1, PSA 32.34, QED 0.67
Compound (SMILES): O=C(CSc1nnc(-c2ccco2)n1Cc1ccco1)Nc1ccccc1
InChIKey: PGPBEEHSFFQMNA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 380.43, ALogP 3.91, HBA 7, HBD 1, PSA 86.09, QED 0.49
Compound (SMILES): O=C(Nc1cccnc1)c1cc2c(s1)-c1ccccc1OC2
InChIKey: ZOCRZDPQFKQMKM-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 308.36, ALogP 3.95, HBA 4, HBD 1, PSA 51.22, QED 0.78
Compound (SMILES): CC1(C)NC(=O)N(CCCCOc2ccccc2[N+](=O)[O-])C1=O
InChIKey: DCJGYPRKHXZWMI-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 321.33, ALogP 2.08, HBA 5, HBD 1, PSA 101.78, QED 0.36
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)COC(=O)/C(=C/c2ccccc2)n2nnnc2C)cc1
InChIKey: VZYIWZDCGRRUMF-UNOMPAQXSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 420.43, ALogP 2.12, HBA 8, HBD 2, PSA 128.1, QED 0.44
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(NC(=O)COc2ccc(C(=O)c3ccccc3)cc2)cc1
InChIKey: APNORAHSYLCDPW-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 452.49, ALogP 2.76, HBA 6, HBD 2, PSA 118.64, QED 0.51
Compound (SMILES): CCCn1c(N)c(Sc2ccc([N+](=O)[O-])cc2)c(=O)n(CCC)c1=O
InChIKey: GDWLHUQKHXYGCW-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 364.43, ALogP 2.47, HBA 8, HBD 1, PSA 113.16, QED 0.6
Compound (SMILES): Cc1ccc(C)c(OCC(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)c1C
InChIKey: LJHKTONSRZFVKQ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 371.42, ALogP 4.15, HBA 6, HBD 1, PSA 94.36, QED 0.54
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)N1CCN(C(=O)c2ccco2)CC1
InChIKey: XHGVAMOKZSJHSM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 357.45, ALogP 2.72, HBA 3, HBD 1, PSA 65.79, QED 0.88
Compound (SMILES): CC(C)CNC(=S)NC(=O)c1csc([N+](=O)[O-])c1
InChIKey: MOUCKFMDANGNKQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 287.37, ALogP 1.92, HBA 5, HBD 2, PSA 84.27, QED 0.5
Compound (SMILES): COc1ccc(CNC(=O)c2sc(=S)n(-c3ccccc3)c2N)cc1
InChIKey: QDACFDYXTCCNHQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 371.49, ALogP 3.79, HBA 6, HBD 2, PSA 69.28, QED 0.67
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(C)CCc2ccccc2)cc1
InChIKey: YRYMLTSEHHHZBP-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 303.43, ALogP 3.29, HBA 2, HBD 1, PSA 46.17, QED 0.89
Compound (SMILES): CC(=O)NCCOc1ccc(C(=O)O)cc1
InChIKey: RARYSZHXJOYKDU-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 223.23, ALogP 0.9, HBA 3, HBD 2, PSA 75.63, QED 0.73
Compound (SMILES): CN(Cc1nc(-c2ccncc2)no1)S(=O)(=O)c1ccc(Br)cc1
InChIKey: XZOJWWPXJOCSNF-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 409.27, ALogP 2.71, HBA 6, HBD 0, PSA 89.19, QED 0.64
Compound (SMILES): CC(=O)Nc1sc2c(c1CN1CCN(c3ccccn3)CC1)CCCC2
InChIKey: FZFFGUPJAJMGRS-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 370.52, ALogP 3.3, HBA 5, HBD 1, PSA 48.47, QED 0.9
Compound (SMILES): CCOc1ccc(N2C(=O)C3ON(c4ccccc4)C(c4cccs4)C3C2=O)cc1
InChIKey: ZPZGLGQNLNPWBX-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 420.49, ALogP 4.2, HBA 6, HBD 0, PSA 59.08, QED 0.58
Compound (SMILES): CCCC1(C(=O)O)NC(c2ccccc2O)C2C(=O)N(Cc3ccccc3)C(=O)C21
InChIKey: QVVUVUFAZOMDEA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 408.45, ALogP 2.46, HBA 5, HBD 3, PSA 106.94, QED 0.63
Compound (SMILES): CCc1cccc(NC(=O)CCS(=O)(=O)c2ccc(Br)cc2)c1
InChIKey: BGTAGOPNOZXAMC-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: PUBCHEM_BIOASSAY: Dose Response of inhibitors of GRK2 binding with RNA aptamer, Cherry Pick 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488855]
Measurement: EC50 = 6250 nM (pChEMBL 5.199999809265137)
Descriptors: MW 396.31, ALogP 3.81, HBA 3, HBD 1, PSA 63.24, QED 0.81
Compound (SMILES): Cc1ccc(C)n1-c1ccc(-c2ccnc(N)n2)cc1
InChIKey: CNHXIPNFSLPIAK-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 264.33, ALogP 3.13, HBA 4, HBD 1, PSA 56.73, QED 0.77
Compound (SMILES): CCOC(=O)c1cc(OC(=O)c2ccccc2)n(-c2ccccc2)n1
InChIKey: IAJOGIUVBHPQQF-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 336.35, ALogP 3.27, HBA 6, HBD 0, PSA 70.42, QED 0.67
Compound (SMILES): CCOc1c(OC(C)=O)ccc(/C=C2\N=C(SCC)SC2=O)c1[N+](=O)[O-]
InChIKey: TXBQYUBGQCWFSY-FLIBITNWSA-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 396.45, ALogP 3.64, HBA 9, HBD 0, PSA 108.1, QED 0.24
Compound (SMILES): COC(=O)c1cc(NC(=O)CCc2c(C)nc3ncnn3c2C)cc(C(=O)OC)c1
InChIKey: LEAJUJFVBLLMCM-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 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 411.42, ALogP 1.89, HBA 9, HBD 1, PSA 124.78, QED 0.61
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1NC(C)=O
InChIKey: QGHQXDXTYPHRTK-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 346.41, ALogP 2.4, HBA 4, HBD 1, PSA 75.71, QED 0.92
Compound (SMILES): O=C(CCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)N1CCN(C2CCCCC2)CC1
InChIKey: CXTWPUSTEZCKLH-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 458.58, ALogP 3.04, HBA 7, HBD 1, PSA 79.8, QED 0.69
Compound (SMILES): Cc1cc(N2CCOCC2)nc2ccc(NC(=O)CCC(=O)N3CCN(c4ccccc4)CC3)cc12
InChIKey: KBZVFICNXBPKEB-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 487.6, ALogP 3.45, HBA 6, HBD 1, PSA 78.01, QED 0.57
Compound (SMILES): CCOCc1nc(C)c(Cl)c(NS(=O)(=O)c2ccc(N)cc2)n1
InChIKey: DDUKEKZWGVKFLZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 356.84, ALogP 2.36, HBA 6, HBD 2, PSA 107.2, QED 0.77
Compound (SMILES): Nc1nc(SC23CC4CC(CC(C4)C2)C3)ns1
InChIKey: KLMCXAZBYOGSEU-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 267.42, ALogP 3.18, HBA 5, HBD 1, PSA 51.8, QED 0.89
Compound (SMILES): COc1cccc(CCNCc2cccc(C(F)(F)F)c2)c1.O=C(O)C(=O)O
InChIKey: PUHURAMZQCWACU-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 309.33, ALogP 4.05, HBA 2, HBD 1, PSA 21.26, QED 0.81
Compound (SMILES): COc1nc(-c2ccc(Cl)cc2)ccc1-c1noc(-c2ccco2)n1
InChIKey: RRZSHVNNRIXKIU-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Potentiators Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 639 (Primary screen preceding this dose response confirmation assay.)]
Measurement: EC50 = 10933.33 nM (pChEMBL 4.960000038146973)
Descriptors: MW 353.77, ALogP 4.72, HBA 6, HBD 0, PSA 74.18, QED 0.53
Compound (SMILES): O=C(O)c1ccc(NC2=Nc3cccc4cccc2c34)cc1
InChIKey: HUJDUXHMVGBSCA-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 288.31, ALogP 4.04, HBA 3, HBD 2, PSA 61.69, QED 0.75
Compound (SMILES): CC(C)Cc1ccc(CN2CCC(n3nccc3NC(=O)C3CCCC3)CC2)cc1
InChIKey: OWXLTPJSOPFIDL-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 408.59, ALogP 5.05, HBA 4, HBD 1, PSA 50.16, QED 0.7
Compound (SMILES): CC(=O)c1c(N2CCN(Cc3ccccc3)CC2)nc(=S)n(Cc2ccccc2)c1C
InChIKey: GVZMIWSPUPJHFD-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 432.59, ALogP 4.49, HBA 6, HBD 0, PSA 41.37, QED 0.42
Compound (SMILES): Cc1ccccc1OCCC(=O)OCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl
InChIKey: VJCZKCJUYNQREE-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 496.97, ALogP 2.62, HBA 7, HBD 1, PSA 111.24, QED 0.53
Compound (SMILES): Cc1sc2c(c1C)c(=O)n(-c1ccccc1)c1nnc(C)n21
InChIKey: KQCUNKCNFHPXIO-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 310.38, ALogP 3.02, HBA 6, HBD 0, PSA 52.19, QED 0.54
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1Cl)NCc1ccncc1
InChIKey: VWRCJILLXRTJKR-DUXPYHPUSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 307.18, ALogP 3.72, HBA 2, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): O=S(=O)(c1ccc2c(c1)C(=NO)c1cc(S(=O)(=O)N3CCCCC3)ccc1-2)N1CCCCC1
InChIKey: XYZXEEIUKQGUHB-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 = 749 nM (pChEMBL 6.130000114440918)
Descriptors: MW 489.62, ALogP 3.24, HBA 6, HBD 1, PSA 107.35, QED 0.45
Compound (SMILES): Cc1oc(C(C)(C)C)cc1-c1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)[nH]n1
InChIKey: IYAZMQXEZOBAMN-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 368.39, ALogP 4.44, HBA 5, HBD 2, PSA 114.06, QED 0.52
Compound (SMILES): CCC(NC(=O)c1ccccc1NC(=O)c1ccccc1)C(=O)NNC(=O)c1cccnc1
InChIKey: DLHOTEXBXIERNA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 445.48, ALogP 2.3, HBA 5, HBD 4, PSA 129.29, QED 0.41
Compound (SMILES): Cc1ncsc1C(=O)Nc1nc2c(s1)CCCC2
InChIKey: XAFUDWOTERGSKN-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 279.39, ALogP 3.04, HBA 5, HBD 1, PSA 54.88, QED 0.92
Compound (SMILES): O=C(COC(=O)C1CC(=O)N(Cc2ccccc2)C1)c1ccc(Br)cc1
InChIKey: SJHBYRVQMJCXAG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 416.27, ALogP 3.22, HBA 4, HBD 0, PSA 63.68, QED 0.54
Compound (SMILES): COc1cccc(N2CCN(Cc3cccc(Cl)c3)CC2)c1
InChIKey: OSPMWQLNNLFNSG-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 316.83, ALogP 3.67, HBA 3, HBD 0, PSA 15.71, QED 0.86
Compound (SMILES): O=C1COc2ccc(C(=O)COc3ccc([N+](=O)[O-])cc3)cc2N1
InChIKey: NGBBURGYEUPXNF-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 328.28, ALogP 2.19, HBA 6, HBD 1, PSA 107.77, QED 0.51
Compound (SMILES): Cc1nn(CC(=O)N2CCN(C)CC2)c(=O)c2ccccc12
InChIKey: TWQBZZIJNALPGH-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 300.36, ALogP 0.48, HBA 5, HBD 0, PSA 58.44, QED 0.81
Compound (SMILES): Nc1nc(-c2ccccc2)c(-c2ccc([N+](=O)[O-])cc2)s1
InChIKey: DABFRTXQVAEIHW-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 297.34, ALogP 3.97, HBA 5, HBD 1, PSA 82.05, QED 0.59
Compound (SMILES): CCOC(=O)COc1ccc2c(=O)cc(-c3ccccc3)oc2c1
InChIKey: ZVXBAHLOGZCFTP-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 324.33, ALogP 3.4, HBA 5, HBD 0, PSA 65.74, QED 0.67
Compound (SMILES): NC(=O)c1ccc(-n2nnnc2Oc2ccccc2C(=O)N2CCOCC2)cc1
InChIKey: IJSMKAZQNPLDQU-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 = 3937.78 nM (pChEMBL 5.409999847412109)
Descriptors: MW 394.39, ALogP 1.03, HBA 8, HBD 1, PSA 125.46, QED 0.68
Compound (SMILES): Cc1ccc(-[n+]2c(-c3cccs3)cn3c2CCc2ccccc2-3)cc1C.[Br-]
InChIKey: UHKIRCCTXJYLSP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 357.5, ALogP 5.2, HBA 2, HBD 0, PSA 8.81, QED 0.44
Compound (SMILES): Cc1csc(SCCn2c(Br)nc3c2c(=O)[nH]c(=O)n3C)n1
InChIKey: GCCFEKMWKNARSF-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 402.3, ALogP 1.74, HBA 8, HBD 1, PSA 85.57, QED 0.53
Compound (SMILES): CC1CC(C)CN(c2nc3c(c(=O)n(C)c(=O)n3C)n2C)C1
InChIKey: KBLIGQYDSKDSEU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 305.38, ALogP 0.45, HBA 7, HBD 0, PSA 65.06, QED 0.77
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2ccco2)sc2c1CCCC2
InChIKey: QZLXLJOCFGSAEV-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 319.38, ALogP 3.65, HBA 5, HBD 1, PSA 68.54, QED 0.87
Compound (SMILES): Cc1cc(C2(O)C(=O)Nc3ccccc32)ccc1F
InChIKey: OLRCZDCIVGHZRA-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 257.26, ALogP 2.32, HBA 2, HBD 2, PSA 49.33, QED 0.82
Compound (SMILES): O=C(NC(=S)Nc1ccccc1Br)c1ccc2c(c1)OCO2
InChIKey: IPXXKFIXFXXORK-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 379.24, ALogP 3.3, HBA 4, HBD 2, PSA 59.59, QED 0.78
Compound (SMILES): COc1ccccc1NC(=S)NC(=O)c1ccc(Cn2cc(Br)cn2)cc1
InChIKey: NLTHBNQDXUQATI-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 445.34, ALogP 3.83, HBA 5, HBD 2, PSA 68.18, QED 0.58
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(Cc3ccccc3)CC2)cc1C
InChIKey: JZRYXWDVFLWPKF-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 431.56, ALogP 1.97, HBA 5, HBD 0, PSA 70.16, QED 0.67
Compound (SMILES): Cc1c(N/C=C2/C(=O)N(Cc3ccco3)C(=O)c3ccccc32)c(=O)n(-c2ccccc2)n1C
InChIKey: SPUYWBRASNCZCJ-PXLXIMEGSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 454.49, ALogP 3.71, HBA 7, HBD 1, PSA 89.48, QED 0.37
Compound (SMILES): O=C(CC1NCCNC1=O)Nc1ccc2c(c1)OCO2
InChIKey: IKTXNTUDXIGCHZ-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 277.28, ALogP -0.17, HBA 5, HBD 3, PSA 88.69, QED 0.71
Compound (SMILES): C/C(=C\c1ccccc1)C1NC(=O)c2c(sc3c2CCCC3)N1
InChIKey: PZIWACDABVKRCO-VAWYXSNFSA-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 324.45, ALogP 4.21, HBA 3, HBD 2, PSA 41.13, QED 0.87
Compound (SMILES): Cc1cc(OCC(=O)c2cccc(C(F)(F)F)c2)n2cnnc2n1
InChIKey: RETDNTNWBSPMGJ-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 336.27, ALogP 2.71, HBA 6, HBD 0, PSA 69.38, QED 0.69
Compound (SMILES): O=C(COc1ccc2ccc(=O)oc2c1)NCc1ccccn1
InChIKey: OWRIGHCUFISMEC-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 310.31, ALogP 1.88, HBA 5, HBD 1, PSA 81.43, QED 0.73
Compound (SMILES): COc1ccccc1C(=O)NC1CCN(C(=O)Nc2ccc(F)cc2)CC1
InChIKey: IVPPWQIZDFWKHG-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 371.41, ALogP 3.26, HBA 3, HBD 2, PSA 70.67, QED 0.87
Compound (SMILES): CCCCC(=O)Nc1nc(C)c(-c2csc(Nc3ccc(Cl)cc3)n2)s1
InChIKey: GFODDHNUTNUCDX-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 406.96, ALogP 6.1, HBA 6, HBD 2, PSA 66.91, QED 0.5
Compound (SMILES): CN(Cc1c(C(=O)N2CCc3ccccc3C2)nc2ccc(Cl)cn12)C(C1CC1)C1CC1
InChIKey: BAXVLUDDVQJEOT-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 449, ALogP 4.81, HBA 4, HBD 0, PSA 40.85, QED 0.54
Compound (SMILES): CN(Cc1ccco1)S(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1
InChIKey: RQZMTAMWNVURKO-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 = 100 nM (pChEMBL 7)
Descriptors: MW 412.88, ALogP 2.86, HBA 7, HBD 1, PSA 105.4, QED 0.62
Compound (SMILES): COc1ccc(N2/C(=C/C(C)=O)NC(=O)c3c(C)cc(C)nc32)cc1
InChIKey: FVXZQZYCRIPCMH-MHWRWJLKSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 337.38, ALogP 3.02, HBA 5, HBD 1, PSA 71.53, QED 0.87
Compound (SMILES): Cc1cc(=O)oc(C)c1C(=O)NCc1ccccn1
InChIKey: JWNWDVCMUOPRJK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 258.28, ALogP 1.58, HBA 4, HBD 1, PSA 72.2, QED 0.91
Compound (SMILES): Cc1ccc(C(=O)Nc2ccccc2C(=O)N2CCCCCC2)cc1
InChIKey: GWUGBGGKAOCMNX-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 336.44, ALogP 4.26, HBA 2, HBD 1, PSA 49.41, QED 0.91
Compound (SMILES): CCN(CC)CCN(C(=O)Cn1nnc(-c2ccc(C)o2)n1)C(C(=O)NC1CCCC1)c1ccc(F)cc1
InChIKey: FFCLKJSLEUGLLO-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 525.63, ALogP 3.35, HBA 8, HBD 1, PSA 109.39, QED 0.39
Compound (SMILES): COc1ccc(/C=C(/CC(=O)Nc2ccc(C)cc2)c2nc3ccccc3s2)cc1
InChIKey: FRLGXXJNQLBDEC-CYVLTUHYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 414.53, ALogP 6.18, HBA 4, HBD 1, PSA 51.22, QED 0.41
Compound (SMILES): N=C(CSc1ccc(Cl)cc1)NNC(=O)c1ccncc1
InChIKey: XZVHNYUSNHGUGE-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 320.81, ALogP 2.74, HBA 4, HBD 3, PSA 77.87, QED 0.35
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(NCCO)c([N+](=O)[O-])c2)n1
InChIKey: TZZBXEPUENOQNG-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 316.32, ALogP 1.95, HBA 6, HBD 3, PSA 117.39, QED 0.55
Compound (SMILES): COC(=O)c1cc(NC(=O)Cc2coc3cc(OC)ccc23)cc(C(=O)OC)c1
InChIKey: DFOLYEZUIUMRRC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 397.38, ALogP 3.2, HBA 7, HBD 1, PSA 104.07, QED 0.64
Compound (SMILES): Cc1oc(-c2cccs2)nc1CN1CCN(C2CCCC2)C(CCO)C1
InChIKey: GRLBSTQUFGJOOP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 375.54, ALogP 3.52, HBA 6, HBD 1, PSA 52.74, QED 0.84
Compound (SMILES): CCCC1CCc2c(sc(NC(=O)OCC)c2C#N)C1
InChIKey: WHEFQRIANOUFIG-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 292.4, ALogP 4.09, HBA 4, HBD 1, PSA 62.12, QED 0.91
Compound (SMILES): CC1CN(C(=O)/C(C#N)=C2\N=C(NC(=O)c3ccc(F)cc3)c3ccccc32)CC(C)O1
InChIKey: ICYIUICJMQBKAZ-MRCUWXFGSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 432.46, ALogP 2.89, HBA 5, HBD 1, PSA 94.79, QED 0.58
Compound (SMILES): CC(=O)c1ccccc1NC(=O)COC(=O)c1ccccc1NC(=O)c1ccccc1
InChIKey: VRFSANPTNOVYJB-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 416.43, ALogP 3.94, HBA 5, HBD 2, PSA 101.57, QED 0.45
Compound (SMILES): COC(=O)CS(=O)(=O)c1cc(Br)cc2c1N(C(C)=O)CC2
InChIKey: SXXGBHQFUAIHLS-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 376.23, ALogP 1.3, HBA 5, HBD 0, PSA 80.75, QED 0.74
Compound (SMILES): Cc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3)c2)cc1[N+](=O)[O-]
InChIKey: WCIGAQFHVTWTCR-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 434.48, ALogP 4.28, HBA 5, HBD 3, PSA 113.37, QED 0.31
Compound (SMILES): Cc1ccc(CCNC(=O)CCNS(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)cc1
InChIKey: QFZQQDONSKWFGE-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 458.54, ALogP 0.57, HBA 7, HBD 2, PSA 119.27, QED 0.51
Compound (SMILES): CCOc1ccccc1NC(=O)N1CCC(c2nc3ccccc3[nH]2)CC1
InChIKey: AMNHGXPVFGIEQT-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 364.45, ALogP 4.37, HBA 3, HBD 2, PSA 70.25, QED 0.72
Compound (SMILES): COc1ccc(CC(=O)OC(C)CN2CCCC2)cc1.Cl
InChIKey: CJOVXQWNXBEZDQ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 277.36, ALogP 2.27, HBA 4, HBD 0, PSA 38.77, QED 0.75
Compound (SMILES): CC1CCC(C(C)C)C(OC(=O)COC(=O)c2cc(O)ccc2N)C1
InChIKey: WDRPKXRCIPXKPQ-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 349.43, ALogP 3.14, HBA 6, HBD 2, PSA 98.85, QED 0.48
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2)cc1
InChIKey: LBSPLINHKANYAF-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 445.54, ALogP 1.68, HBA 6, HBD 0, PSA 79.39, QED 0.7
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3c[nH]nc3c2)cc1S(=O)(=O)N1CCCCC1
InChIKey: IGYFOGAWVHNAOI-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 398.49, ALogP 3.3, HBA 4, HBD 2, PSA 95.16, QED 0.7
Compound (SMILES): Cc1ccc(COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1
InChIKey: QUENMWHMXOJNPA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 356.38, ALogP 3.1, HBA 6, HBD 0, PSA 81.91, QED 0.47
Compound (SMILES): O=C(O)/C(=C\c1ccc(Cl)cc1)c1ccc(F)cc1
InChIKey: CDSOETPFPCFBHL-ZROIWOOFSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 276.69, ALogP 4.1, HBA 1, HBD 1, PSA 37.3, QED 0.68
Compound (SMILES): CC1=C(OC(=O)C(C)(C)C)C(C)(C)C(c2ccccc2)OC1=O
InChIKey: MWPGVKRNZSBZPI-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 316.4, ALogP 4.17, HBA 4, HBD 0, PSA 52.6, QED 0.77
Compound (SMILES): COc1ccc(CC(=O)N[C@@H](CCSC)C(=O)N2CCC3(CC2)NCCc2[nH]cnc23)cc1
InChIKey: KMDDZIVNDIHMSW-FQEVSTJZSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 471.63, ALogP 1.86, HBA 6, HBD 3, PSA 99.35, QED 0.54
Compound (SMILES): Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)O)c2n1
InChIKey: UBPPSOBNDLDLMY-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 286.11, ALogP 3.31, HBA 3, HBD 1, PSA 59.42, QED 0.94
Compound (SMILES): O=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl
InChIKey: FQYDHIOYNXGLDS-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 521.04, ALogP 2.61, HBA 7, HBD 1, PSA 91.42, QED 0.6
Compound (SMILES): O=C(CSc1nc(-c2ccccc2)nc2ccc(F)cc12)Nc1cccc(C(=O)O)c1
InChIKey: ZJBZFXZXTODAAI-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 433.46, ALogP 4.86, HBA 5, HBD 2, PSA 92.18, QED 0.33
Compound (SMILES): O=C(NCc1ccco1)C1CCCCN1S(=O)(=O)c1ccc(F)cc1
InChIKey: LQGOTVNDIDVEAX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 366.41, ALogP 2.28, HBA 4, HBD 1, PSA 79.62, QED 0.88
Compound (SMILES): N#Cc1ccc(CSc2nnc(NC(=O)C3CCCO3)s2)cc1
InChIKey: RNCUSVTUNNPXRK-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 346.44, ALogP 2.82, HBA 7, HBD 1, PSA 87.9, QED 0.66
Compound (SMILES): Cc1ccccc1OCC(O)CN(CCO)Cc1ccccc1.Cl
InChIKey: AVGAYJFQBFRFCU-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 315.41, ALogP 2.23, HBA 4, HBD 2, PSA 52.93, QED 0.74
Compound (SMILES): CCOC(=O)C1CCN(S(=O)(=O)c2cccc(-c3csc(C)n3)c2)CC1
InChIKey: MVKRXYDDMAUKSQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 394.52, ALogP 3.08, HBA 6, HBD 0, PSA 76.57, QED 0.73