lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccc(N(CC)S(=O)(=O)N2CCCC(C(=O)NCCc3ccccc3OC)C2)cc1
InChIKey: MHUAHIPAROCYRV-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 489.64, ALogP 3.24, HBA 5, HBD 1, PSA 88.18, QED 0.52
Compound (SMILES): CCc1cccc(NC(=O)Cn2c(=O)n(CCC(=O)NCc3ccccc3Cl)c(=O)c3sccc32)c1
InChIKey: DDLVNSWCCSNDHR-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 525.03, ALogP 3.79, HBA 7, HBD 2, PSA 102.2, QED 0.35
Compound (SMILES): COc1ccc(NC(=O)c2cccn2-c2nnc(N3CCCCC3)s2)cc1
InChIKey: TYHHRWNLVKHTTK-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 383.48, ALogP 3.58, HBA 7, HBD 1, PSA 72.28, QED 0.73
Compound (SMILES): Cc1ccc(C)c(CN2C(=O)C3CCCN3c3ccc(C#N)cc32)c1
InChIKey: DUXLYNDCONOMPI-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 331.42, ALogP 3.69, HBA 3, HBD 0, PSA 47.34, QED 0.84
Compound (SMILES): CCCCn1c(N)c(N(CCC(C)C)C(=O)COC(=O)c2cccnc2SC)c(=O)[nH]c1=O
InChIKey: ZUXSTIPLGURFEV-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 477.59, ALogP 2.27, HBA 9, HBD 2, PSA 140.38, QED 0.37
Compound (SMILES): CN(C)CC/C=C1/c2ccccc2Sc2cc(Cl)ccc21.Cl
InChIKey: CQGGAEQZECUEBF-KIUKIJHYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 315.87, ALogP 5.19, HBA 2, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): O=C(O)C(C(=O)/C=C/c1ccco1)=C1SCCS1
InChIKey: HKHAYBJVVCMCFI-ONEGZZNKSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 282.34, ALogP 2.64, HBA 5, HBD 1, PSA 67.51, QED 0.52
Compound (SMILES): CCOC(=O)c1sc(NC(=O)CSc2nc(-c3ccco3)cc(C(F)(F)F)n2)c(C#N)c1C
InChIKey: VREONHNIBGATST-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 496.49, ALogP 4.9, HBA 9, HBD 1, PSA 118.11, QED 0.28
Compound (SMILES): O=[N+]([O-])c1ccccc1CN1CCN(Cc2ccccn2)CC1
InChIKey: KSWIZWIRPZPLCA-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 312.37, ALogP 2.31, HBA 5, HBD 0, PSA 62.51, QED 0.63
Compound (SMILES): CS(=O)(=O)N1CCc2cc(C(=O)NCc3ccccc3)ccc21
InChIKey: QJPPYZAFXPGOCV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 330.41, ALogP 1.94, HBA 3, HBD 1, PSA 66.48, QED 0.93
Compound (SMILES): Cc1cc(N2C(=O)C3CCCN3C2c2ccccc2)no1
InChIKey: JZCACWOHRODOGV-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 283.33, ALogP 2.49, HBA 4, HBD 0, PSA 49.58, QED 0.85
Compound (SMILES): CCOc1ncccc1C(=O)OCC(=O)N1CCc2ccccc21
InChIKey: BAYVQBPIHNKQPC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 326.35, ALogP 2.23, HBA 5, HBD 0, PSA 68.73, QED 0.79
Compound (SMILES): COc1ccccc1CC(=O)NCCc1ccccc1
InChIKey: CXBWJDPCOPPWKT-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 269.34, ALogP 2.6, HBA 2, HBD 1, PSA 38.33, QED 0.88
Compound (SMILES): CSc1ncc(C(=O)Nc2ccc(C)c(Cl)c2)c(-c2ccccc2)n1
InChIKey: VOXXYFZDAHAZRO-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 369.88, ALogP 5.08, HBA 4, HBD 1, PSA 54.88, QED 0.51
Compound (SMILES): COc1ccc(C2CC(O)=C(C3NCCc4ccccc43)C(=O)C2n2cncn2)cc1
InChIKey: OYJSWGKSOSHWLB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 416.48, ALogP 3.28, HBA 7, HBD 2, PSA 89.27, QED 0.68
Compound (SMILES): CCSc1nc2sc3c(c2c(=O)n1CC)CC(C)(C)OC3
InChIKey: GZSFMKIAARFRIF-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 324.47, ALogP 3.44, HBA 6, HBD 0, PSA 44.12, QED 0.64
Compound (SMILES): CCCC(=O)NC(=S)Nc1cccc(Cl)c1N1CCCC1
InChIKey: AOWRQRVBAUXZMU-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 325.87, ALogP 3.55, HBA 3, HBD 2, PSA 44.37, QED 0.83
Compound (SMILES): Cc1cc(C)n(C(=O)c2ccc3c(c2)OCO3)n1
InChIKey: IXCICYVXWKMZOL-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for PERK inhibitors: Dose response cell-based high throughput screening assay to measure inhibition of PERK at 6 hours. (Class of assay: confirmatory) [Related pubchem assays: 1522, 1416 ]
Measurement: EC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 244.25, ALogP 1.92, HBA 5, HBD 0, PSA 53.35, QED 0.77
Compound (SMILES): O=C(CSC1=NCCS1)N1CCOCC1
InChIKey: LFHKRXQRSJVKAB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 246.36, ALogP 0.68, HBA 5, HBD 0, PSA 41.9, QED 0.72
Compound (SMILES): Nc1ccc2c(c1)C(=O)N(CCCCCC(=O)O)C2
InChIKey: BLOQYYKMOQYWRX-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 262.31, ALogP 1.87, HBA 3, HBD 2, PSA 83.63, QED 0.61
Compound (SMILES): C=C1c2ccccc2N=C(S)N1Cc1ccc2c(c1)OCO2
InChIKey: VMRHKOJLIVPVET-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 310.38, ALogP 3.82, HBA 4, HBD 1, PSA 34.06, QED 0.86
Compound (SMILES): Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)C3(c4ccccc4)CCCC3)cc2)n1
InChIKey: OMEQLKVBJQLNNB-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 450.56, ALogP 4.34, HBA 5, HBD 2, PSA 101.05, QED 0.58
Compound (SMILES): CC(=O)Nc1ccc(N2CCCCC2)c(C(=O)Nc2cccc(C)c2)c1
InChIKey: BHIKBSHRZJOLSF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 351.45, ALogP 4.2, HBA 3, HBD 2, PSA 61.44, QED 0.87
Compound (SMILES): CC(C)CC(=O)Nc1nnc(S(=O)(=O)Nc2ccccc2)s1
InChIKey: ONVGXRWDKOZXLK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 340.43, ALogP 2.32, HBA 6, HBD 2, PSA 101.05, QED 0.79
Compound (SMILES): Cc1cnc(NC(=O)C2CCC(C(C)(C)C)CC2)s1
InChIKey: LQNYSPIWBXMFPP-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 280.44, ALogP 4.24, HBA 3, HBD 1, PSA 41.99, QED 0.88
Compound (SMILES): CC1(C)Cc2ccccc2C(NC(Cc2c[nH]c3ccccc23)C(=O)O)=N1
InChIKey: VYWADWPICLYLCL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 361.45, ALogP 3.53, HBA 3, HBD 3, PSA 77.48, QED 0.67
Compound (SMILES): O=C(N/C=C/c1ccc(Cl)cc1)NCc1ccc(Cl)cc1
InChIKey: JGKPPGDPPZEFAG-MDZDMXLPSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 321.21, ALogP 4.46, HBA 1, HBD 2, PSA 41.13, QED 0.86
Compound (SMILES): CCOC(=O)NC(=O)COC(=O)c1ccc(Sc2nc[nH]n2)c([N+](=O)[O-])c1
InChIKey: GBKXUTIJFNRQEC-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 395.35, ALogP 1.29, HBA 10, HBD 2, PSA 166.41, QED 0.4
Compound (SMILES): Cc1ccc(-n2cnnn2)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: UZFHBNXXAPGYCI-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 309.35, ALogP -0.01, HBA 7, HBD 0, PSA 90.21, QED 0.79
Compound (SMILES): Cc1ccc2oc(=O)c3cc(C(=O)N4CCN(c5ccccc5F)CC4)sc3c2c1
InChIKey: PXSJNXWWCADDBC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 422.48, ALogP 4.42, HBA 5, HBD 0, PSA 53.76, QED 0.45
Compound (SMILES): COc1ccc(-c2nnc(SCC(=O)NC(=O)NCc3ccco3)o2)cc1
InChIKey: RAUOJYGLWHJFKK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 388.41, ALogP 2.46, HBA 8, HBD 2, PSA 119.49, QED 0.59
Compound (SMILES): CCOc1ccc(CCNC(=O)c2ccc3c(=O)[nH]c4c(C(=O)NC(C)C)sc(=S)n4c3c2)cc1
InChIKey: HMYROYDAOFGJIK-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immunodeficiency Virus Fusion Inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1991, AID434967]
Measurement: IC50 = 62500 nM (pChEMBL 4.199999809265137)
Descriptors: MW 510.64, ALogP 4.08, HBA 7, HBD 3, PSA 104.7, QED 0.31
Compound (SMILES): CC(O)/C=C/c1ccc2ccccc2n1
InChIKey: ADKSCVCKVNMDDX-SOFGYWHQSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 199.25, ALogP 2.63, HBA 2, HBD 1, PSA 33.12, QED 0.81
Compound (SMILES): CC(C)COC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: BGLNQFGMNKPOED-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 487.56, ALogP 3.49, HBA 9, HBD 0, PSA 100.81, QED 0.46
Compound (SMILES): Cc1cccc(Nc2cc(C)nc(-n3nc(C)cc3C)n2)c1
InChIKey: UVRHTNTVDHKUSH-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 293.37, ALogP 3.64, HBA 5, HBD 1, PSA 55.63, QED 0.8
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2csc(Cl)c2OC)c1
InChIKey: SZNLJVSBWDBXSV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 327.79, ALogP 3.68, HBA 5, HBD 1, PSA 56.79, QED 0.91
Compound (SMILES): CCn1c(C)nc2cc(OC)ccc21
InChIKey: JKTFDLJKIHUERI-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 190.25, ALogP 2.37, HBA 3, HBD 0, PSA 27.05, QED 0.73
Compound (SMILES): O=C(O)CSc1ncnc2sc(-c3ccccc3)cc12
InChIKey: CLMDSUMBQJGJOH-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 302.38, ALogP 3.54, HBA 5, HBD 1, PSA 63.08, QED 0.59
Compound (SMILES): Cl.O=C(c1cc2ccccn2n1)N1CCN(Cc2ccccc2)CC1
InChIKey: QWVGCNOJUKGWKE-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 320.4, ALogP 2.29, HBA 4, HBD 0, PSA 40.85, QED 0.74
Compound (SMILES): Nn1c(SCC(=O)NC(=O)NCc2ccccc2)nnc1C1CC1
InChIKey: RNLDGKUVNRGEFF-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 346.42, ALogP 0.99, HBA 7, HBD 3, PSA 114.93, QED 0.53
Compound (SMILES): O=C(NNC(=O)c1nn(-c2ccc(F)cc2)ccc1=O)c1ccc(Cl)cc1
InChIKey: YKJJUPPPFYDFAN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 386.77, ALogP 2.1, HBA 5, HBD 2, PSA 93.09, QED 0.67
Compound (SMILES): Cc1ccccc1-c1ccc2ncnc(NCc3cccs3)c2c1
InChIKey: JCXYQXGBSULZJL-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 331.44, ALogP 5.28, HBA 4, HBD 1, PSA 37.81, QED 0.55
Compound (SMILES): Cl.O=C(O)C(c1ccccc1)N1CCCCC1
InChIKey: MULQQZUACAAXSJ-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 219.28, ALogP 2.3, HBA 2, HBD 1, PSA 40.54, QED 0.85
Compound (SMILES): COCCNC(=O)C1CCC(Cn2c(=S)[nH]c3ccccc3c2=O)CC1
InChIKey: KFXLQROCBSAZFL-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 375.49, ALogP 2.63, HBA 5, HBD 2, PSA 76.12, QED 0.6
Compound (SMILES): CC(C)CCn1c2ccccc2c2cc(CC(N)=O)ccc21
InChIKey: XILAMHMKCQCPOF-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 294.4, ALogP 3.87, HBA 2, HBD 1, PSA 48.02, QED 0.76
Compound (SMILES): COc1ccc(Cl)cc1C(=O)Nc1nc2ccccc2[nH]1
InChIKey: ORQJJWYENVQNLT-UHFFFAOYSA-N
Target: Krueppel-like factor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13887
Assay: PUBCHEM_BIOASSAY: Luminescence-based dose response cell-based high throughput screening assay for inhibitors of kruppel-like factor 5 (KLF5). (Class of assay: confirmatory) [Related pubchem assays: 1700 (Primary screen.), 1834 (Confirmation screen.), 1905 (Counterscreen.), 1858 (Summary AID.)]
Measurement: IC50 = 4034 nM (pChEMBL 5.389999866485596)
Descriptors: MW 301.73, ALogP 3.48, HBA 3, HBD 2, PSA 67.01, QED 0.78
Compound (SMILES): COc1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccncc2)cc1OC
InChIKey: SHTCLFDWYWFLCD-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 428.44, ALogP 3.95, HBA 6, HBD 0, PSA 81.87, QED 0.48
Compound (SMILES): Cc1cc(=O)oc(C)c1C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIKey: FIMUIQREJUDIOR-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 353.38, ALogP 2.31, HBA 6, HBD 1, PSA 86.24, QED 0.78
Compound (SMILES): NNC(=O)c1nc(Cl)c(Cl)c(N)c1Cl
InChIKey: WTTWCEILJTYVET-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 255.49, ALogP 1.23, HBA 4, HBD 3, PSA 94.03, QED 0.3
Compound (SMILES): CC(=O)c1ccc(NC(=O)C(C)N(C)CC(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: AULKXBCCBODBBB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 387.87, ALogP 3.44, HBA 4, HBD 2, PSA 78.51, QED 0.71
Compound (SMILES): O=C(NNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)Nc1cccc(C(=O)O)c1
InChIKey: DHGKYAVUNXQKCS-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 12332 nM (pChEMBL 4.909999847412109)
Descriptors: MW 408.35, ALogP 0.24, HBA 7, HBD 4, PSA 184.81, QED 0.3
Compound (SMILES): COc1cc2c(cc1C1NC(S)=NC(C)=C1C(=O)N(C)C)CCCC2
InChIKey: VFQMUZPUVMEXNW-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 359.5, ALogP 2.87, HBA 4, HBD 2, PSA 53.93, QED 0.82
Compound (SMILES): O=C(Nc1cccc(Cl)c1)NC1CC2CCC1C2
InChIKey: KHWMXALDGHPVGM-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 264.76, ALogP 3.65, HBA 1, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): COc1ccccc1CN1CCNC(=O)C1=O
InChIKey: XGPWCAXLRDFYIZ-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 234.25, ALogP 0.15, HBA 3, HBD 1, PSA 58.64, QED 0.76
Compound (SMILES): COc1cccc(C2N(c3cccc(Cl)c3)C(=O)C3CCCN32)c1OC
InChIKey: AOBJLLIVAWTGBS-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 372.85, ALogP 3.87, HBA 4, HBD 0, PSA 42.01, QED 0.82
Compound (SMILES): CC(C)NC(=O)CC1N=C2c3ccccc3NC(=S)N2C1=O
InChIKey: RRUUHFFBGKDKHZ-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 316.39, ALogP 1.27, HBA 4, HBD 2, PSA 73.8, QED 0.82
Compound (SMILES): CCO[C@@H]1c2c(ccc3ccc(=O)oc23)OC(C)(C)[C@H]1O
InChIKey: UCLKQWHJVUDTFJ-CABCVRRESA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQA3
Assay: PubChem BioAssay. Fluorescence-based biochemical high throughput dose response assay for inhibitors of the fructose-bisphosphate aldolase (FBA) of M. tuberculosis. (Class of assay: confirmatory) 
Measurement: IC50 > 1110 nM (pChEMBL 5.954999923706055)
Descriptors: MW 290.32, ALogP 2.4, HBA 5, HBD 1, PSA 68.9, QED 0.86
Compound (SMILES): Cc1ccc(C2NC(=O)CCC2[N+](=O)[O-])cc1
InChIKey: DLQZVKNZVDCCIV-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 234.25, ALogP 1.59, HBA 3, HBD 1, PSA 72.24, QED 0.62
Compound (SMILES): COc1ccc(C2=NCC(=O)N(CC(=O)NCc3ccco3)c3sc4c(c32)CCCC4)cc1OC
InChIKey: ZYLXACQBYAYEKJ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 493.59, ALogP 3.74, HBA 7, HBD 1, PSA 93.37, QED 0.54
Compound (SMILES): O=C(OCC(=O)N1CCCc2ccccc21)c1ccc(Br)o1
InChIKey: NXBJIYZVKAMOMC-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 364.2, ALogP 3.18, HBA 4, HBD 0, PSA 59.75, QED 0.79
Compound (SMILES): CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)NCC(c3ccco3)N(C)C)cc2)cc1
InChIKey: KHSAEUDGQUPNFN-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 457.55, ALogP 3.51, HBA 6, HBD 2, PSA 100.88, QED 0.48
Compound (SMILES): Cl.O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)N1CCN(CCO)CC1
InChIKey: WDOWLGHHGUUAGM-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 429.97, ALogP 1.65, HBA 5, HBD 1, PSA 81.16, QED 0.77
Compound (SMILES): CCCOC(=O)Nc1nc2ccccc2o1
InChIKey: VPHVYSDHIRJLTB-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 220.23, ALogP 2.79, HBA 4, HBD 1, PSA 64.36, QED 0.86
Compound (SMILES): CCc1nn(C(C)C(=O)N2CCN(c3ccc(OC)cc3)CC2)c(=O)c2cc3occc3n12
InChIKey: HGZICEAKJLVHPR-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 449.51, ALogP 2.72, HBA 8, HBD 0, PSA 85.22, QED 0.47
Compound (SMILES): COc1ccc(NC(=O)c2cc3c(=O)n(Cc4ccco4)ccc3nc2C)cc1
InChIKey: LJOCPTWBRGWRDG-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 389.41, ALogP 3.61, HBA 6, HBD 1, PSA 86.36, QED 0.56
Compound (SMILES): COCCNC(=O)CCc1nc(-c2ccccc2)no1
InChIKey: YFPKYFHDXYHOOU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 275.31, ALogP 1.43, HBA 5, HBD 1, PSA 77.25, QED 0.77
Compound (SMILES): CCOc1cc(-c2noc(CCC(=O)Nc3cccnc3)n2)ccc1OC
InChIKey: NSHXULXCBGWYLB-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 368.39, ALogP 3.11, HBA 7, HBD 1, PSA 99.37, QED 0.65
Compound (SMILES): CCC(=O)N1N=C(c2ccc(NS(C)(=O)=O)cc2)CC1c1ccc(C)cc1
InChIKey: IKYNQFBBHXDGMG-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 385.49, ALogP 3.45, HBA 4, HBD 1, PSA 78.84, QED 0.86
Compound (SMILES): O=C(NCC(c1cccnc1)N1CCN(Cc2ccccc2)CC1)C(=O)Nc1ccc(Cl)cc1
InChIKey: YSPGYDAMEFIFKK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 478, ALogP 3.35, HBA 5, HBD 2, PSA 77.57, QED 0.51
Compound (SMILES): CN(C)C(=O)c1ccc2c(c1)N(CC(=O)NCc1ccc(F)cc1)C(=O)C1CCCCN21
InChIKey: OPXWKZVYPWYGPQ-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 438.5, ALogP 2.55, HBA 4, HBD 1, PSA 72.96, QED 0.78
Compound (SMILES): Cc1cccc(-n2c(=O)c3ccccc3n3c(S)nnc23)c1C
InChIKey: BLZLSOAYWCNFDM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 322.39, ALogP 2.94, HBA 6, HBD 1, PSA 52.19, QED 0.55
Compound (SMILES): COc1ccc(NC(=O)c2cc(S(=O)(=O)NCC3COc4ccccc4O3)ccc2F)cc1
InChIKey: GUHZKGVFQHFQLW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 472.49, ALogP 3.2, HBA 6, HBD 2, PSA 102.96, QED 0.55
Compound (SMILES): CCCCN(CC(=O)Nc1c(C)cccc1CC)C(=O)SCC
InChIKey: HJLKVBLWEWPNKY-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 336.5, ALogP 4.47, HBA 3, HBD 1, PSA 49.41, QED 0.76
Compound (SMILES): Cc1ccoc1C(=O)N1CCCC(CCC(=O)N2CCN(c3ccccn3)CC2)C1
InChIKey: RKZPGPILDKXCEQ-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 410.52, ALogP 2.96, HBA 5, HBD 0, PSA 69.89, QED 0.76
Compound (SMILES): O=C(Nc1cccnc1)OCc1ccccc1
InChIKey: WKCRLJFVJSENNX-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 228.25, ALogP 2.83, HBA 3, HBD 1, PSA 51.22, QED 0.88
Compound (SMILES): CCOc1ccc(-c2nc(CSCC(=O)NCc3ccc(Cl)cc3)c(C)o2)cc1
InChIKey: DLQKOSZJCZKWSD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 430.96, ALogP 5.25, HBA 5, HBD 1, PSA 64.36, QED 0.5
Compound (SMILES): O=C(CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1)Nc1ccc2c(c1)OCO2
InChIKey: BVDQPFRWWMDOAS-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 468.49, ALogP 3.02, HBA 7, HBD 1, PSA 103.4, QED 0.59
Compound (SMILES): O=C(O)c1ccc(CSc2nnc(-c3ccncc3)n2CC2CCCO2)cc1
InChIKey: XUTITNYKUJXAPQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 396.47, ALogP 3.51, HBA 7, HBD 1, PSA 90.13, QED 0.61
Compound (SMILES): C=CCn1c(S)nnc1CSc1ccccc1[N+](=O)[O-]
InChIKey: VWFIHGWHMXSTAO-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 nsp13 helicase-associated activity using 5'- AGT CTT CTC CTG GTG CTC GAA CAG TGA CCy3-3', 5'- BHQ-2-GTC ACT GTT CGA GCA CCA CCT CTT CTG A-3' DNA as substrate preincubated for 10 mins followed by substrate addition and measured after 15 mins in the presence of ATP by fluorescent-based helicase unwind assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 308.39, ALogP 2.95, HBA 7, HBD 1, PSA 73.85, QED 0.29
Compound (SMILES): COc1ccc2c(C)c(CCC(=O)NCc3ccccc3Cl)c(=O)oc2c1C
InChIKey: YICYTHIONGXPOX-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 399.87, ALogP 4.32, HBA 4, HBD 1, PSA 68.54, QED 0.63
Compound (SMILES): Cc1onc(C(=O)N2CCN(c3ccccc3F)CC2)c1-c1ccccc1Cl
InChIKey: HHZMWKNOCCEMIJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 399.85, ALogP 4.4, HBA 4, HBD 0, PSA 49.58, QED 0.65
Compound (SMILES): O=C1COc2ccc(C(=O)COC(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3F)cc2N1
InChIKey: CCPDZOACDVLKQS-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 478.45, ALogP 1.22, HBA 8, HBD 1, PSA 128.31, QED 0.48
Compound (SMILES): CNC(=O)CSc1nnc(CCc2ccccc2)n1-c1ccccc1
InChIKey: YBWBYZYGHHPGEW-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 352.46, ALogP 2.89, HBA 5, HBD 1, PSA 59.81, QED 0.66
Compound (SMILES): CCOc1ccccc1-c1nc(-c2cc3ccccc3nc2OC)no1
InChIKey: LLNNAMCBVWHVQU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 347.37, ALogP 4.36, HBA 6, HBD 0, PSA 70.27, QED 0.53
Compound (SMILES): CC(=O)N1CCc2c(sc3c2c(=O)n(-c2ccccc2)c(=O)n3Cc2ccccc2Cl)C1
InChIKey: MJPUEVTYAUOPLD-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 465.96, ALogP 3.82, HBA 6, HBD 0, PSA 64.31, QED 0.46
Compound (SMILES): O=C(c1sc2ccccc2c1Cl)N(Cc1ccccc1Cl)C1CCS(=O)(=O)C1
InChIKey: CJKKVVUFQINWRQ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 454.4, ALogP 5.04, HBA 4, HBD 0, PSA 54.45, QED 0.56
Compound (SMILES): Cc1nc2cc(-c3ccccc3)sc2c(=O)n1N
InChIKey: YHVCBUHGIBCVTQ-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 257.32, ALogP 2.15, HBA 5, HBD 1, PSA 60.91, QED 0.68
Compound (SMILES): CC(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(N)=O
InChIKey: ZZLDZPJNDYTWFK-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 319.41, ALogP 0.75, HBA 3, HBD 3, PSA 101.29, QED 0.66
Compound (SMILES): COC(=O)c1ccc(N2C(=O)CC(N(C)CCc3ccc(OC)c(OC)c3)C2=O)cc1
InChIKey: HDVZQUUOZDTAEB-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 426.47, ALogP 2.3, HBA 7, HBD 0, PSA 85.38, QED 0.47