lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)Nc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIKey: IRPCQGBTROJCBE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 348.38, ALogP 2.08, HBA 5, HBD 2, PSA 93.73, QED 0.88
Compound (SMILES): Cc1cc(C)n(CC(C)C(=O)O)n1
InChIKey: JQGMPUXUJVGEAE-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose Response validation of Activators of Apaf-1 using a Fluorescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489031, AID492946]
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 182.22, ALogP 1.22, HBA 3, HBD 1, PSA 55.12, QED 0.76
Compound (SMILES): Cc1cc(C)c(NC(=O)c2sc3nc4c(cc3c2N)C(=O)CC(C)(C)C4)c(C)c1
InChIKey: RWGFSSRKYQGHOS-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 407.54, ALogP 5.21, HBA 5, HBD 2, PSA 85.08, QED 0.61
Compound (SMILES): Cc1ccc(OCC(=O)Nc2ccc3c(c2)OCO3)cc1C
InChIKey: OSQYMMJWYRBTEI-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 299.33, ALogP 3.05, HBA 4, HBD 1, PSA 56.79, QED 0.94
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(N=Nc2cccc(OC)c2)c1C
InChIKey: PIPALFJORLHUMM-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 301.35, ALogP 4.23, HBA 5, HBD 1, PSA 76.04, QED 0.66
Compound (SMILES): CCOc1ccc2nc(O)c(CN(CCN3CCCC3)C(S)=Nc3ccccc3OCC)cc2c1
InChIKey: WAGLMMIHAYYBIC-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 494.66, ALogP 5.25, HBA 6, HBD 2, PSA 70.42, QED 0.23
Compound (SMILES): CCCCSc1nc(O)c2c3c(sc2n1)CCC3
InChIKey: NXUBLGNNAOYSPG-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 280.42, ALogP 3.78, HBA 5, HBD 1, PSA 46.01, QED 0.53
Compound (SMILES): COc1cc(S(=O)(=O)N(Cc2ccccn2)Cc2ccco2)ccc1-n1cnnn1
InChIKey: LUKJAOXELHSRMN-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 426.46, ALogP 2.05, HBA 9, HBD 0, PSA 116.24, QED 0.42
Compound (SMILES): C=CCn1c(SCC(=O)Nc2ccc(C(=O)OCC)cc2)nnc1-c1cccs1
InChIKey: SHGUFXGHVBJHTO-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 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 428.54, ALogP 4.1, HBA 8, HBD 1, PSA 86.11, QED 0.31
Compound (SMILES): COc1ccc2cc(C(C)C(=O)N3CCC(C)CC3)ccc2c1
InChIKey: YFKCFNDKFUZKLE-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 311.43, ALogP 4.21, HBA 2, HBD 0, PSA 29.54, QED 0.85
Compound (SMILES): COc1ccc(CCNC(=O)C(C(=O)c2ccc(F)cc2)n2ccccc2=O)cc1OC
InChIKey: IAKAIDPXTLOPJL-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 438.46, ALogP 2.79, HBA 6, HBD 1, PSA 86.63, QED 0.41
Compound (SMILES): C=CCn1c(=O)c2ccc(C(=O)NCc3ccccc3)cc2n(Cc2cccc(Cl)c2)c1=O
InChIKey: RHWIAOAXGLNJPE-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 459.93, ALogP 3.98, HBA 5, HBD 1, PSA 73.1, QED 0.42
Compound (SMILES): CCOC(=O)C(C)Sc1nnc(CNC(=O)c2ccc(OC)cc2)n1C1CCCCC1
InChIKey: USBFEPXVZKJDSA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 446.57, ALogP 3.77, HBA 8, HBD 1, PSA 95.34, QED 0.46
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)cc1S(=O)(=O)N1CCOCC1
InChIKey: OKUPONUODHTQNX-UHFFFAOYSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Lymphoblastoid Cells (LCL) Cytotoxicity Secondary Assay Measured in Cell-Based System Using Plate Reader - 2122-03_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 29864 nM (pChEMBL 4.53000020980835)
Descriptors: MW 452.53, ALogP 3.64, HBA 5, HBD 1, PSA 84.94, QED 0.62
Compound (SMILES): CCOC(=O)/C(=C\c1c[nH]c2ccccc12)NC(C)=O
InChIKey: RURYKVASRBINOW-RIYZIHGNSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P63316
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71443 nM (pChEMBL 4.145999908447266)
Descriptors: MW 272.3, ALogP 2.21, HBA 3, HBD 2, PSA 71.19, QED 0.66
Compound (SMILES): CCCCn1c(SCc2nnc(-c3ccccc3)o2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: HZHZNNBCEMHRNY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 426.5, ALogP 2.58, HBA 10, HBD 0, PSA 100.74, QED 0.42
Compound (SMILES): O=C1c2ccccc2C(O)N1Cc1ccccc1Cl
InChIKey: KZPSEHDZYRELII-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 273.72, ALogP 2.99, HBA 2, HBD 1, PSA 40.54, QED 0.91
Compound (SMILES): CN1C(=O)C(Cc2cccc3ccccc23)C(=O)N(C)C1=O
InChIKey: QMUOMEHSESLNCG-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 296.33, ALogP 2.05, HBA 3, HBD 0, PSA 57.69, QED 0.8
Compound (SMILES): CCN1CCCC1CNC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCC(C)CC3)c2c1=O
InChIKey: LSJYKAZFZRVSTK-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 p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 495.67, ALogP 1.79, HBA 8, HBD 1, PSA 104.61, QED 0.63
Compound (SMILES): OC(CN(c1ccccc1)c1ccccc1)Cn1cnc2ccccc21
InChIKey: UADOBENHDRZEKF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 343.43, ALogP 4.24, HBA 4, HBD 1, PSA 41.29, QED 0.57
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1cnc2ccc(S(=O)(=O)N3CCOCC3)cc2c1O
InChIKey: UPIKKBYZEMQZLM-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 441.51, ALogP 2.23, HBA 6, HBD 1, PSA 100.04, QED 0.65
Compound (SMILES): c1ccc(-n2ncc3c(NCc4ccccn4)ncnc32)cc1
InChIKey: XGPCFBIAAHVEIE-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 302.34, ALogP 2.82, HBA 6, HBD 1, PSA 68.52, QED 0.63
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCn1c(=O)oc2ccccc21
InChIKey: GJPPCVUBBPPQIM-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 322.32, ALogP 2.28, HBA 5, HBD 0, PSA 72.52, QED 0.69
Compound (SMILES): O=C(c1ccccc1)c1nn(-c2ccc(Cl)cc2)c(=O)cc1C(F)(F)F
InChIKey: XQHUKZSWMUIJAL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 378.74, ALogP 4.14, HBA 4, HBD 0, PSA 51.96, QED 0.64
Compound (SMILES): CCN1CCc2c(sc(NC(=O)c3ccc4ccccc4c3)c2C(N)=O)C1.Cl
InChIKey: PPUWTKVIWKPOPE-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 379.49, ALogP 3.63, HBA 4, HBD 2, PSA 75.43, QED 0.73
Compound (SMILES): CSc1nc(N2CCN(c3ccccc3Cl)CC2)c2ccccc2n1
InChIKey: OBMKABNHORJNQU-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 370.91, ALogP 4.33, HBA 5, HBD 0, PSA 32.26, QED 0.51
Compound (SMILES): CCCc1n[nH]c2c1C(C1CCCCC1)C(C#N)=C(N)O2
InChIKey: BJHIENGXIOZVPE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 286.38, ALogP 3.11, HBA 4, HBD 2, PSA 87.72, QED 0.89
Compound (SMILES): O=C1c2cccc3cccc(c23)N1Cc1cccc(F)c1
InChIKey: ZHVNXBLAAYJPGG-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 277.3, ALogP 4.14, HBA 1, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): Cc1ccc2c(C)nc(N=C(N)NC(=O)N3c4ccccc4Sc4ccccc43)nc2c1
InChIKey: SOIQLXUALSOUKT-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 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 440.53, ALogP 5.21, HBA 5, HBD 2, PSA 96.5, QED 0.31
Compound (SMILES): COc1cc(-c2noc(-c3cccs3)n2)cc(OC)c1OC
InChIKey: FBZAJSFJQICZTP-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 318.35, ALogP 3.49, HBA 7, HBD 0, PSA 66.61, QED 0.72
Compound (SMILES): CCC(C)(C)C1CCC(=NNS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)CC1
InChIKey: LPQVNGAZRIGSPI-CYVLTUHYSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 381.5, ALogP 4.16, HBA 5, HBD 1, PSA 101.67, QED 0.59
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N3CCN(C(=O)c4ccco4)CC3)[nH]n2)c(C)c1
InChIKey: ITZYAAQXIPNISB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 378.43, ALogP 2.88, HBA 4, HBD 1, PSA 82.44, QED 0.76
Compound (SMILES): CCC(C)NCCC(=O)Nc1ccc(Cl)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1
InChIKey: NBRNEBZSLMEYFA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 444.38, ALogP 4.51, HBA 4, HBD 3, PSA 87.3, QED 0.53
Compound (SMILES): Cc1nc(Nc2ccc(Cl)c(Cl)c2)sc1C(=O)Nc1ccccc1
InChIKey: ANSFMXTWZJPNEQ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 378.28, ALogP 5.75, HBA 4, HBD 2, PSA 54.02, QED 0.61
Compound (SMILES): COc1ccccc1OCCCOc1cccc(/C=C2\SC(=O)NC2=O)c1
InChIKey: HQQCHWIIIXIXMB-AQTBWJFISA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 385.44, ALogP 3.87, HBA 6, HBD 1, PSA 73.86, QED 0.55
Compound (SMILES): COc1ccc(/C=C2/SC(=S)N(CCCC(=O)Nc3ccc(O)cc3)C2=O)cc1OC
InChIKey: JIYISGORSRKNKF-CPNJWEJPSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 25200 nM (pChEMBL 4.599999904632568)
Descriptors: MW 458.56, ALogP 4.03, HBA 7, HBD 2, PSA 88.1, QED 0.35
Compound (SMILES): CN1C(=O)CSc2ccc(NC(=O)N3CCOCC3)cc21
InChIKey: JYQCGVLETPRZAE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 307.38, ALogP 1.62, HBA 4, HBD 1, PSA 61.88, QED 0.86
Compound (SMILES): CC(C)(C)c1ccc(/C=C2\Oc3c(ccc(O)c3CN3CCN(CCO)CC3)C2=O)cc1
InChIKey: DEXHXASOJYTRII-KQWNVCNZSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 436.55, ALogP 3.42, HBA 6, HBD 2, PSA 73.24, QED 0.7
Compound (SMILES): COc1ccc(-c2csc(Nc3cccc(C)n3)n2)cc1C
InChIKey: GCJYJDOVBMBSCE-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 311.41, ALogP 4.57, HBA 5, HBD 1, PSA 47.04, QED 0.77
Compound (SMILES): CCCCc1c(C)nc2cc(-c3ccco3)nn2c1O
InChIKey: QIZYHNHLTZADLN-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 271.32, ALogP 3.35, HBA 5, HBD 1, PSA 63.56, QED 0.79
Compound (SMILES): Cc1cc(Cl)ccc1C(=O)C1CCCN(C(=O)c2nonc2C)C1
InChIKey: SAEVNZSLIBSAEI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 347.8, ALogP 3.07, HBA 5, HBD 0, PSA 76.3, QED 0.8
Compound (SMILES): COc1ccccc1CN1CN(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc21
InChIKey: IFCXTEDHOXGCCG-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 5129 nM (pChEMBL 5.289999961853027)
Descriptors: MW 432.51, ALogP 3.81, HBA 6, HBD 0, PSA 75.63, QED 0.48
Compound (SMILES): COc1ccc(-c2csc(NC(=S)NC(=O)c3cccs3)n2)cc1OC
InChIKey: HFIPUNBOEBEEST-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 405.53, ALogP 4.02, HBA 7, HBD 2, PSA 72.48, QED 0.62
Compound (SMILES): COc1ccc(S(=O)(=O)n2cnc3ccccc32)cc1.Cl
InChIKey: XIRDYQZIZJYDSU-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 288.33, ALogP 2.28, HBA 5, HBD 0, PSA 61.19, QED 0.74
Compound (SMILES): CSc1ccc(NC(=O)NCCCN2CCN(c3ccccc3F)CC2)cc1
InChIKey: WOHOPYMSIBACDV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 402.54, ALogP 3.88, HBA 4, HBD 2, PSA 47.61, QED 0.55
Compound (SMILES): O=C(C1CCC(CNc2c(N3CCCCC3)c(=O)c2=O)CC1)N1CCc2ccccc2C1
InChIKey: KWTPGCSHKDEJDY-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 435.57, ALogP 3.08, HBA 5, HBD 1, PSA 69.72, QED 0.73
Compound (SMILES): CCOC(=O)c1c(NC(=O)CN2C(=O)NC3(CCC(CC)CC3)C2=O)sc(C)c1-c1ccc(C)cc1
InChIKey: FRRDRCRUTIDOQB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 511.64, ALogP 5.04, HBA 6, HBD 2, PSA 104.81, QED 0.4
Compound (SMILES): Cc1ccc(C(=O)NCCc2cccc(Cl)c2)cc1[N+](=O)[O-]
InChIKey: BPIGKQWKPZLRNF-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 318.76, ALogP 3.53, HBA 3, HBD 1, PSA 72.24, QED 0.68
Compound (SMILES): Cc1ccc([N+](=O)[O-])c(OCCN2C(=O)NC(C)(C)C2=O)c1
InChIKey: UCMJUAWKBZFGAS-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 307.31, ALogP 1.61, HBA 5, HBD 1, PSA 101.78, QED 0.51
Compound (SMILES): COc1ccc(OCCCC(=O)NC(C)c2ccccc2)cc1
InChIKey: SURFBHJSULCRFD-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 313.4, ALogP 3.73, HBA 3, HBD 1, PSA 47.56, QED 0.76
Compound (SMILES): CCCN(c1nc(C)cc(OC)n1)S(=O)(=O)c1ccccc1
InChIKey: UACKYABEMYKEJV-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  2113.3 nM (pChEMBL 5.675000190734863)
Descriptors: MW 321.4, ALogP 2.4, HBA 5, HBD 0, PSA 72.39, QED 0.82
Compound (SMILES): COc1ccc(Cl)cc1CSc1n[nH]c(C)n1
InChIKey: HCSZKWSWCNRAPP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 269.76, ALogP 3.07, HBA 4, HBD 1, PSA 50.8, QED 0.87
Compound (SMILES): CCC(=O)c1ccc(OCC(O)CN2C(=O)NC(C)(C)C2=O)cc1
InChIKey: NPPRJZKEWVOECQ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 334.37, ALogP 1.35, HBA 5, HBD 2, PSA 95.94, QED 0.58
Compound (SMILES): CCOC(=O)c1c(NC(=O)C(C)Sc2cn(C)c3ccccc23)sc2c1CCC2
InChIKey: MOPWGVGTACZIBN-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 428.58, ALogP 5.02, HBA 6, HBD 1, PSA 60.33, QED 0.44
Compound (SMILES): CC(C)COP(=O)(c1ccc(N(C)C)cc1)C(O)c1ccccc1F
InChIKey: QOVNMUHVDCGDOR-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 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 365.39, ALogP 4.16, HBA 4, HBD 1, PSA 49.77, QED 0.75
Compound (SMILES): Cc1ccc(C(CC(=O)O)Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1
InChIKey: WVSNBQMWNXFFPT-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 428.49, ALogP 1.48, HBA 9, HBD 2, PSA 112.94, QED 0.67
Compound (SMILES): Nc1c(N2CCOCC2)cc(Cl)c2nonc12
InChIKey: JRWLTKVLNIYLIT-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 254.68, ALogP 1.29, HBA 6, HBD 1, PSA 77.41, QED 0.77
Compound (SMILES): CCC(=O)N(Cc1ccc(C)cc1)Cc1cc2cc3c(cc2nc1O)OCO3
InChIKey: DOBAFPCUPZRPOE-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: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 378.43, ALogP 3.92, HBA 5, HBD 1, PSA 71.89, QED 0.73
Compound (SMILES): Cc1ccc(NC(=O)CSc2n[nH]c(-c3ccncc3)n2)cc1
InChIKey: AUEIHIBILHFHBH-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 325.4, ALogP 2.91, HBA 5, HBD 2, PSA 83.56, QED 0.7
Compound (SMILES): COc1ccc(C(=O)NC(=S)Nc2ccccc2[N+](=O)[O-])cc1OC
InChIKey: QAEPRMCWMSPOGH-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 361.38, ALogP 2.74, HBA 6, HBD 2, PSA 102.73, QED 0.48
Compound (SMILES): CCOc1cc(CNCCc2c[nH]c3ccccc23)cc(Cl)c1OCC(N)=O.Cl
InChIKey: OLHQQOQPOFBOFD-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 401.89, ALogP 3.42, HBA 4, HBD 3, PSA 89.37, QED 0.45
Compound (SMILES): O=S(=O)(NCc1ccccn1)c1ccc(Cl)c(C(F)(F)F)c1
InChIKey: YHYMUOGIYGBPRQ-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 350.75, ALogP 3.23, HBA 3, HBD 1, PSA 59.06, QED 0.92
Compound (SMILES): Cc1ccc(C(=O)NCCC(=O)N2CCOCC2)cc1
InChIKey: ZNMOLDJXNUWRQY-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 276.34, ALogP 0.97, HBA 3, HBD 1, PSA 58.64, QED 0.89
Compound (SMILES): Cc1nn2cc(-c3ccc(Cl)cc3)cnc2c1Br
InChIKey: KFHROFOPUCONNI-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 322.59, ALogP 4.12, HBA 3, HBD 0, PSA 30.19, QED 0.67
Compound (SMILES): CN1/C(=C\C(=O)COC(=O)Cn2nnc(-c3ccccc3)n2)C(C)(C)c2ccccc21
InChIKey: ZZNAEKUGXVDZFY-MOSHPQCFSA-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 417.47, ALogP 2.76, HBA 8, HBD 0, PSA 90.21, QED 0.45
Compound (SMILES): Cn1c(C(=O)NCc2ccco2)cc2c(O)nc3ccccc3c21
InChIKey: OQVSVPSMGQBUMJ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 321.34, ALogP 2.96, HBA 5, HBD 2, PSA 80.29, QED 0.61
Compound (SMILES): COc1cccc2sc(N(CCCN(C)C)C(=O)CCS(=O)(=O)c3ccccc3)nc12
InChIKey: NTLRBRADFHKEGP-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 461.61, ALogP 3.45, HBA 7, HBD 0, PSA 79.81, QED 0.46
Compound (SMILES): COC(=O)[C@@H]1CCCN1C(=O)CCc1nnc(CCc2c[nH]c3ccccc23)o1
InChIKey: BEUCCNADAUFBEI-KRWDZBQOSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 396.45, ALogP 2.43, HBA 6, HBD 1, PSA 101.32, QED 0.62
Compound (SMILES): CCOC(=O)CCC(=O)NCc1ccc2c(c1)cc(C)n2C
InChIKey: FJCFORPMDZJQJY-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 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 302.37, ALogP 2.45, HBA 4, HBD 1, PSA 60.33, QED 0.83
Compound (SMILES): COCCNC(=O)/C(C#N)=C/c1cn(CC(=O)NCc2ccco2)c2ccccc12
InChIKey: RNFJEQIACXIKBK-LFIBNONCSA-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 406.44, ALogP 2.22, HBA 6, HBD 2, PSA 109.29, QED 0.32
Compound (SMILES): CCOC(=O)C1=C(CS(=O)(=O)c2ccc(F)c(C)c2)NC(=O)NC1c1ccc(O)c(O)c1
InChIKey: NPTIRTKTUKFTHJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 464.47, ALogP 2.19, HBA 7, HBD 4, PSA 142.03, QED 0.29
Compound (SMILES): S=C(Nc1cccnc1)Nc1cccc2cnccc12
InChIKey: QCQWNVYGTJDGSY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 280.36, ALogP 3.44, HBA 3, HBD 2, PSA 49.84, QED 0.7
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1ccc(C)s1)CC2
InChIKey: BCUGTGMYTMRNGO-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 303.43, ALogP 3.63, HBA 4, HBD 0, PSA 21.7, QED 0.86
Compound (SMILES): Br.CCCCCCC1CC(C)(C(=O)CNc2nncs2)OC1=O
InChIKey: TYIDDGRIJUMSPE-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 325.43, ALogP 2.81, HBA 7, HBD 1, PSA 81.18, QED 0.56
Compound (SMILES): COc1cccc(Nc2cc(N3CCOCC3)c3nonc3c2[N+](=O)[O-])c1
InChIKey: WHKNKJABNGBMGT-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 371.35, ALogP 2.72, HBA 9, HBD 1, PSA 115.79, QED 0.53
Compound (SMILES): CC12CCCCN1CCCc1c2[nH]c2ccccc12.Cl
InChIKey: QWXMMACHGLHWNI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 254.38, ALogP 3.82, HBA 1, HBD 1, PSA 19.03, QED 0.76
Compound (SMILES): CC(C)CNS(=O)(=O)c1cc(C(=O)OCC(=O)c2ccc3c(c2)OCCO3)c(Cl)cc1Cl
InChIKey: ZHYXENXQQXHTBF-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 502.37, ALogP 3.74, HBA 7, HBD 1, PSA 108, QED 0.43
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@]1(C)C[C@@H]1[C@@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIKey: BLQONRUDPRMAHL-MGLAESSXSA-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 500.6, ALogP 4.58, HBA 5, HBD 2, PSA 93.73, QED 0.4
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)cs1)c1ccc(O)nc1
InChIKey: QATNBGMYNUMTAS-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 297.34, ALogP 3.16, HBA 5, HBD 2, PSA 75.11, QED 0.78
Compound (SMILES): O=C(NN/C=C1\C(=O)N(Cc2ccccc2)C(=O)c2ccccc21)c1cccnc1
InChIKey: ISFBUHKLGKVGDR-ZHZULCJRSA-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 398.42, ALogP 2.54, HBA 5, HBD 2, PSA 91.4, QED 0.39
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(CC(O)c3ccccc3)CC2)cc1
InChIKey: RVEQKNWVNPAICL-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 360.48, ALogP 2.03, HBA 4, HBD 1, PSA 60.85, QED 0.89
Compound (SMILES): COc1cccc(NC(=O)NCc2ccc(F)cc2)c1
InChIKey: ADAAUQXIHWBUMZ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 274.3, ALogP 3.16, HBA 2, HBD 2, PSA 50.36, QED 0.9
Compound (SMILES): Cc1c(OC(=O)CNC(=O)OC(C)(C)C)ccc2c3c(c(=O)oc12)CCC3
InChIKey: YCWAMAPBTSZOPK-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 373.41, ALogP 3.02, HBA 6, HBD 1, PSA 94.84, QED 0.5
Compound (SMILES): COc1ccccc1NC(=O)CN1CCN(c2ccccc2F)CC1
InChIKey: SLWSEHAQNPRDLB-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 343.4, ALogP 2.6, HBA 4, HBD 1, PSA 44.81, QED 0.91
Compound (SMILES): CC(=O)C1=C(C)NC(SCC(=O)c2ccc(-c3ccccc3)cc2)=C(C#N)C1c1cccnc1
InChIKey: FFWJRTODHUJXEL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 465.58, ALogP 5.65, HBA 6, HBD 1, PSA 82.85, QED 0.45
Compound (SMILES): CCOCCCNCC(=O)NCC1CCCCC1.O=C(O)C(=O)O
InChIKey: AEFXMRPYDVEVHA-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 7062.7 nM (pChEMBL 5.150000095367432)
Descriptors: MW 256.39, ALogP 1.7, HBA 3, HBD 2, PSA 50.36, QED 0.62
Compound (SMILES): COc1cccc(C2c3[nH]c4ccccc4c3CCN2Cc2ncc[nH]2)c1
InChIKey: KFERLRBBOBFRAN-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 358.44, ALogP 4.05, HBA 3, HBD 2, PSA 56.94, QED 0.58
Compound (SMILES): CC1=NN(C(=O)COc2ccccc2)C(O)(c2ccccc2)C1
InChIKey: CRRYMHCMTNQKEB-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 310.35, ALogP 2.52, HBA 4, HBD 1, PSA 62.13, QED 0.94
Compound (SMILES): COC(=O)c1ccc(NC2CC(=O)N(c3ccccc3C)C2=O)cc1
InChIKey: ZTCNLAPDWMLEKF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 338.36, ALogP 2.53, HBA 5, HBD 1, PSA 75.71, QED 0.68
Compound (SMILES): Cc1oc2ccc(O)cc2c1C(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: LSJQEBFYNGYQLZ-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 297.27, ALogP 3.59, HBA 5, HBD 1, PSA 93.58, QED 0.45
Compound (SMILES): Cc1c2c(nc3c(C(=O)NC4CC4)cnn13)CCCC2
InChIKey: NZCMKJKSUVBZTN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 270.34, ALogP 1.81, HBA 4, HBD 1, PSA 59.29, QED 0.91