lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C(=O)ON=C2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIKey: UZIYXWRXLDDTDS-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 369.38, ALogP 3.42, HBA 7, HBD 0, PSA 94.27, QED 0.46
Compound (SMILES): CN(C)c1ccc(C(=S)N2CCOCC2)cc1Br
InChIKey: NHGYAWZTGZBJHT-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 329.26, ALogP 2.52, HBA 3, HBD 0, PSA 15.71, QED 0.77
Compound (SMILES): CC(C(=O)N1CCN(c2ccc(Cl)cc2)CC1)c1ncc(C(F)(F)F)cc1Cl
InChIKey: ILDZPNJBIOTOEO-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3). (Class of assay: confirmatory) 
Measurement: IC50  3646 nM (pChEMBL 5.438000202178955)
Descriptors: MW 432.27, ALogP 4.86, HBA 3, HBD 0, PSA 36.44, QED 0.7
Compound (SMILES): CC(C)(C)c1ccc(C(=O)CC(Sc2ccc(Cl)cc2)C(=O)O)cc1
InChIKey: LWFKAUBYCJNQTD-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 376.91, ALogP 5.46, HBA 3, HBD 1, PSA 54.37, QED 0.54
Compound (SMILES): Cc1ccc(N2C(=O)N(CC(=O)Nc3cc(C)cc(C)c3)C(=O)C2C)cc1
InChIKey: QEKAOJAAOCFDGO-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 365.43, ALogP 3.41, HBA 3, HBD 1, PSA 69.72, QED 0.84
Compound (SMILES): O=C(CSc1nc(-c2ccc(F)cc2)cs1)N1CCN(C(=O)c2ccco2)CC1
InChIKey: UEFGKXVYGPGTCN-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 431.51, ALogP 3.62, HBA 6, HBD 0, PSA 66.65, QED 0.58
Compound (SMILES): CN(c1cccc(NC(=O)COc2ccccc2)c1)S(C)(=O)=O
InChIKey: WIIXNBWAIWINKE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 334.4, ALogP 2.1, HBA 4, HBD 1, PSA 75.71, QED 0.88
Compound (SMILES): O=C(NNC(=O)c1cc(-c2ccco2)nc2ccccc12)c1ccccc1
InChIKey: KZCRENSGALAUQA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 357.37, ALogP 3.57, HBA 4, HBD 2, PSA 84.23, QED 0.55
Compound (SMILES): Cn1cnnc1SCC(=O)N1N=C2/C(=C/c3ccco3)CCCC2C1c1ccco1
InChIKey: XSOOYTWLQLUBLV-SDNWHVSQSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 423.5, ALogP 3.92, HBA 8, HBD 0, PSA 89.66, QED 0.58
Compound (SMILES): C#CCSc1nnc(-c2ccc(C)cc2)o1
InChIKey: UTNBDQZOZKSNCM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 230.29, ALogP 2.77, HBA 4, HBD 0, PSA 38.92, QED 0.6
Compound (SMILES): CCOC(=O)c1c(N=C(S)Nc2ccc(OCC)cc2)sc2c1CCN(C)C2
InChIKey: BIMLJFOKLXMOEA-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 419.57, ALogP 4.34, HBA 6, HBD 2, PSA 63.16, QED 0.32
Compound (SMILES): CC(C)CC(=O)NC(=S)Nc1ccc(Cl)cn1
InChIKey: GCQOYVWMKMFUKV-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 271.77, ALogP 2.59, HBA 3, HBD 2, PSA 54.02, QED 0.83
Compound (SMILES): O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)NC(=S)Nc1ccc(N2CCOCC2)cc1
InChIKey: UOBPZFOFEWZPQK-XCVCLJGOSA-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 516.65, ALogP 2.07, HBA 7, HBD 2, PSA 100.21, QED 0.44
Compound (SMILES): Nc1c(C(=O)NCCN2CCOCC2)c2nc3ccccc3nc2n1CCc1ccccc1
InChIKey: XLCNLMGLUGYIJN-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 444.54, ALogP 2.47, HBA 7, HBD 2, PSA 98.3, QED 0.45
Compound (SMILES): COc1cc(S(=O)(=O)Nc2ccc(C)cc2)ccc1N/C=C1\C(=O)N(C)C(=O)C(C#N)=C1C
InChIKey: UTCGUCFDDFCNOK-UYRXBGFRSA-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 = 23873 nM (pChEMBL 4.619999885559082)
Descriptors: MW 466.52, ALogP 2.94, HBA 7, HBD 2, PSA 128.6, QED 0.49
Compound (SMILES): Oc1ccccc1Oc1c(F)c(F)nc(N2CCCC2)c1F
InChIKey: SADSOCDJWLWQQJ-UHFFFAOYSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: PubChem BioAssay. Fluorescence polarization aasay to screen for inhibitors that compete for the binding of FadD28 to a bisubstrate Measured in Biochemical System Using Plate Reader - 2147-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  42520 nM (pChEMBL 4.370999813079834)
Descriptors: MW 310.28, ALogP 3.6, HBA 4, HBD 1, PSA 45.59, QED 0.88
Compound (SMILES): Cc1nc(SC2CCOC2=O)c2c(C)c(C)sc2n1
InChIKey: DRTFKGMFRMJVSK-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 294.4, ALogP 3.02, HBA 6, HBD 0, PSA 52.08, QED 0.63
Compound (SMILES): CCCCn1nc(C(=O)Nc2nc3c(s2)CCCC3)c2ccccc2c1=O
InChIKey: GYVAKRJEWZYIFE-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 382.49, ALogP 3.78, HBA 6, HBD 1, PSA 76.88, QED 0.73
Compound (SMILES): O=C(Nc1ccccc1)C1=C(c2ccccc2)S(=O)(=O)CCS1(=O)=O
InChIKey: NZRLBYAVNUTULU-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 377.44, ALogP 1.84, HBA 5, HBD 1, PSA 97.38, QED 0.88
Compound (SMILES): O=c1c2ccccc2nc(SCc2cn3ccsc3n2)n1-c1ccc(F)cc1
InChIKey: URRIRPULKIRWEB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 408.48, ALogP 4.53, HBA 7, HBD 0, PSA 52.19, QED 0.32
Compound (SMILES): S=C(Nc1ccc(N2CCOCC2)cc1)Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: KBQUGQKOZBTLIO-UHFFFAOYSA-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 = 2918 nM (pChEMBL 5.539999961853027)
Descriptors: MW 497.58, ALogP 5.8, HBA 7, HBD 2, PSA 88.59, QED 0.29
Compound (SMILES): O=C(Nc1ccccc1)Oc1ccccc1
InChIKey: XVNKRRXASPPECQ-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Zika NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Zika virus (strain PRVABC59) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 213.24, ALogP 3.3, HBA 2, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)/C1=C\C=C1/N(C)c2ccccc2C1(C)C
InChIKey: VANSFRDHZRBRTF-DFCWUNANSA-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 357.46, ALogP 4.65, HBA 3, HBD 0, PSA 35.91, QED 0.73
Compound (SMILES): CC1=C(C#N)C(=O)N(CCc2ccccc2)C(=O)/C1=C\Nc1ccc(F)cc1
InChIKey: KAFOAVJAABPWKQ-ZHZULCJRSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 93590 nM (pChEMBL 4.03000020980835)
Descriptors: MW 375.4, ALogP 3.57, HBA 4, HBD 1, PSA 73.2, QED 0.64
Compound (SMILES): CC1CCN(S(=O)(=O)c2cc(Cl)ccc2Br)CC1
InChIKey: UKKGIJHMIVCGHV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 352.68, ALogP 3.52, HBA 2, HBD 0, PSA 37.38, QED 0.82
Compound (SMILES): COc1ccc(-c2nc(NC(=O)C3CCN(c4nc5ccccc5o4)CC3)sc2C)cc1
InChIKey: ZAALKEVYFJJSSL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 448.55, ALogP 5.12, HBA 7, HBD 1, PSA 80.49, QED 0.46
Compound (SMILES): COc1cc(CN(C(=O)c2ccco2)c2ccc(C)cc2)ccc1O
InChIKey: DMPBYYNOBGTZTB-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 337.38, ALogP 4.15, HBA 4, HBD 1, PSA 62.91, QED 0.76
Compound (SMILES): COC(=O)c1ccc(CS(=O)(=O)c2ccccc2C)o1
InChIKey: VWEMJDLEUPWCFN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 294.33, ALogP 2.35, HBA 5, HBD 0, PSA 73.58, QED 0.81
Compound (SMILES): Cn1cc(/C=C/c2cc[n+](C)cc2)c2cc(Cl)ccc21.[I-]
InChIKey: YVOBYUIERARUEY-UHFFFAOYSA-M
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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 283.78, ALogP 3.83, HBA 1, HBD 0, PSA 8.81, QED 0.63
Compound (SMILES): CCCc1c(CC)c(=N)c2ccccc2n1C.I
InChIKey: PRRGYAMUBWMGTB-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 228.34, ALogP 3.17, HBA 2, HBD 1, PSA 28.78, QED 0.84
Compound (SMILES): Br.COc1ccccc1C1=Nn2c(COc3ccccc3)nnc2SC1
InChIKey: LZWWGGBFXXJJRM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 352.42, ALogP 3.22, HBA 7, HBD 0, PSA 61.53, QED 0.71
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCCN3CCCCCC3)CC2)cc1
InChIKey: MOLRJFVTADCBIF-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 407.58, ALogP 2.39, HBA 4, HBD 1, PSA 69.72, QED 0.79
Compound (SMILES): CC1=Nc2ccccc2/C1=C\c1nc(-c2ccc(C(F)(F)F)cc2)oc1O
InChIKey: IKOYWCSTYAXJCF-GDNBJRDFSA-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 370.33, ALogP 5.71, HBA 4, HBD 1, PSA 58.62, QED 0.63
Compound (SMILES): Cl.O=C(Nc1cccc(Cl)c1)N1CCN(Cc2ccccc2)CC1
InChIKey: WMFCAUNCGGQQJO-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 329.83, ALogP 3.69, HBA 2, HBD 1, PSA 35.58, QED 0.93
Compound (SMILES): COc1cc(OC)c2c(-c3ccccc3)cc(=O)oc2c1C(CC(=O)N1CCN(c2ccccc2)CC1)c1ccc2c(c1)OCO2
InChIKey: QVARCZDQNPDSNK-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 618.69, ALogP 6.08, HBA 8, HBD 0, PSA 90.68, QED 0.19
Compound (SMILES): O=C(COC(=O)c1ccccc1Nc1ccccc1)Nc1ccccc1
InChIKey: GHIIANVHNHRYIX-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 346.39, ALogP 4.23, HBA 4, HBD 2, PSA 67.43, QED 0.66
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2ccc(-n3cnnn3)c(C)c2)c1
InChIKey: NFMXLMWDGJITBD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 339.36, ALogP 2.24, HBA 7, HBD 1, PSA 91.16, QED 0.77
Compound (SMILES): Cc1cc(N)c(-n2cc3c(=O)n(C)c(=O)n(C)c3c2)cc1C
InChIKey: FXCXWBBKCSNAPQ-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 298.35, ALogP 1.23, HBA 6, HBD 1, PSA 74.95, QED 0.69
Compound (SMILES): CC(C)(C)NC(=O)C(c1ccncc1)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1ccccc1F
InChIKey: BMBOWVHHPFBGEG-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 505.53, ALogP 3.7, HBA 7, HBD 1, PSA 105.9, QED 0.41
Compound (SMILES): O=c1c2ccccc2c(-c2ccccc2)nn1-c1ccc(Cl)c(Cl)c1
InChIKey: PTHOVBVFVQLMGA-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 367.24, ALogP 5.36, HBA 3, HBD 0, PSA 34.89, QED 0.48
Compound (SMILES): CN(C)C/C(Cl)=C(\Cl)c1ccccc1
InChIKey: YNNGOSAGSRZWNJ-ZHACJKMWSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 230.14, ALogP 3.39, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): Cc1nc2nc(-c3ccccc3)nn2c(O)c1Cc1ccccc1
InChIKey: KGHVEUDPOYMSMG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 316.36, ALogP 3.4, HBA 5, HBD 1, PSA 63.31, QED 0.63
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)N(Cc1cccs1)Cc1cccs1
InChIKey: JKEFAFNHHRVWMR-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 362.91, ALogP 5.7, HBA 3, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): Cc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)C2CCCO2)cc1C
InChIKey: YLBVBGGHVNPQHG-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 378.43, ALogP 4.42, HBA 4, HBD 2, PSA 80.57, QED 0.7
Compound (SMILES): [O-][N+]1=CC(c2cc3ccccc3o2)=[N+]([O-])C2CCCCC21
InChIKey: PEQPGPBZDAYBSK-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 284.31, ALogP 2.64, HBA 3, HBD 0, PSA 65.28, QED 0.6
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)N(Cc1nc(-c2ccccc2)no1)C1CCCCC1
InChIKey: NCPIYWXWRWXBOZ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 476.96, ALogP 6.33, HBA 6, HBD 0, PSA 85.26, QED 0.32
Compound (SMILES): O=c1oc2ccc(Cl)cc2nc1/C=C(\O)c1ccco1
InChIKey: QKPZFMVTSNNDIS-XFFZJAGNSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: Luminescence-based dose response biochemical high throughput screening assay for inhibitors of the Heat Shock Protein 90 (HSP90). (Class of assay: confirmatory) [Related pubchem assays: 1831 (Summary AID.), 1846 (Confirmation screen.), 1789 (Primary screen.)]
Measurement: IC50 = 2733 nM (pChEMBL 5.559999942779541)
Descriptors: MW 289.67, ALogP 3.49, HBA 5, HBD 1, PSA 76.47, QED 0.73
Compound (SMILES): CC(C)(C)NC(=O)NC(=O)COC(=O)c1ccc(OC(F)(F)F)cc1
InChIKey: MDHSSRSHPZWLKV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 362.3, ALogP 2.37, HBA 5, HBD 2, PSA 93.73, QED 0.8
Compound (SMILES): O=C1/C(=C/N(C(=O)c2ccco2)c2ccc(Cl)cc2)Sc2ccccc21
InChIKey: YIJRSDWBIRIQQS-PDGQHHTCSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 381.84, ALogP 5.41, HBA 4, HBD 0, PSA 50.52, QED 0.57
Compound (SMILES): CCn1c(CNc2ccccc2Cl)nnc1SCC(=O)OC1CCCCC1
InChIKey: APQWWESOSGWSNQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 408.96, ALogP 4.53, HBA 7, HBD 1, PSA 69.04, QED 0.51
Compound (SMILES): O=C(CSc1nc2ccccc2[nH]1)c1ccco1
InChIKey: ZKZVDVMDGIOTCQ-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 258.3, ALogP 3.13, HBA 4, HBD 1, PSA 58.89, QED 0.58
Compound (SMILES): CCn1c(C)cc(/C=C2/SC(=S)NC2=O)c1C
InChIKey: GGVNEIPBUXHWIQ-UXBLZVDNSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 266.39, ALogP 2.61, HBA 4, HBD 1, PSA 34.03, QED 0.66
Compound (SMILES): O=C(NC(=S)NC1C2CC3CC(C2)CC1C3)c1ccccc1
InChIKey: CIEQGDRRNMOZKC-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 314.45, ALogP 3.12, HBA 2, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): CCCCn1nnnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2
InChIKey: BYQIJYYJOGNQNF-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 376.51, ALogP 3.02, HBA 8, HBD 1, PSA 96.49, QED 0.75
Compound (SMILES): CCn1c(SCC(=O)c2ccccc2)nnc1-c1cnccn1
InChIKey: NBWOSFMRMMWDNQ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 325.4, ALogP 2.73, HBA 7, HBD 0, PSA 73.56, QED 0.51
Compound (SMILES): Cc1ccc(C)c(N/C([S-])=C(/C(=O)c2ccc(Cl)s2)[n+]2ccccc2)c1
InChIKey: MDVCNMIUAATELP-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 400.96, ALogP 4.97, HBA 4, HBD 1, PSA 32.98, QED 0.28
Compound (SMILES): COCCn1c(NC(=S)NC(=O)C2CC2)cc(=O)[nH]c1=O
InChIKey: MDGKLASUZASITL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 312.35, ALogP -0.59, HBA 6, HBD 3, PSA 105.22, QED 0.63
Compound (SMILES): CC(=O)Oc1ccc(C(=O)Nc2cc(NC(=O)c3ccc(OC(C)=O)cc3)cc(C(=O)NC(C)(C)C)c2)cc1
InChIKey: VLRLGHXVWKZSTD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 531.57, ALogP 4.57, HBA 7, HBD 3, PSA 139.9, QED 0.3
Compound (SMILES): CN1/C(=C\C(=O)COC(=O)c2ccc([N+](=O)[O-])o2)C(C)(C)c2ccccc21
InChIKey: LZDQKUCBJSPLPJ-YBEGLDIGSA-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 370.36, ALogP 3.23, HBA 7, HBD 0, PSA 102.89, QED 0.34
Compound (SMILES): Cc1sc2ncnc(NCC(c3ccco3)N(C)C)c2c1C.O=C(O)C(=O)O
InChIKey: UACOTZKZONUQMJ-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 316.43, ALogP 3.62, HBA 6, HBD 1, PSA 54.19, QED 0.78
Compound (SMILES): COc1cccc(-n2c(SCC(=O)Nc3cc(C)on3)nc3c4ccccc4nc-3c2O)c1
InChIKey: ZFWIWRLCXPIRGN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 461.5, ALogP 4.27, HBA 9, HBD 2, PSA 115.3, QED 0.28
Compound (SMILES): Cc1nc2ccccn2c1C(=O)CSc1ccccc1Cl
InChIKey: DPYMKBZCDMZABK-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 316.81, ALogP 4.27, HBA 4, HBD 0, PSA 34.37, QED 0.53
Compound (SMILES): CCN=c1ccc(Br)cc(C(=O)/C=C/c2c(Cl)cccc2Cl)c1O
InChIKey: PNJIZAARSJFIJX-VQHVLOKHSA-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 427.13, ALogP 5.28, HBA 3, HBD 1, PSA 49.66, QED 0.53
Compound (SMILES): O=C(c1sc2ccccc2c1Cl)N1CCN(c2ccc(F)cc2)CC1
InChIKey: XVKWMIZOXJNNMC-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 374.87, ALogP 4.66, HBA 3, HBD 0, PSA 23.55, QED 0.65
Compound (SMILES): c1ccc(CSc2nnc(-c3c[nH]c4ccccc34)o2)cc1
InChIKey: MOVDKHAIOCRVHH-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 307.38, ALogP 4.51, HBA 4, HBD 1, PSA 54.71, QED 0.56
Compound (SMILES): COc1ccccc1OCC(=O)NC1CCCCCC1
InChIKey: XXSZZDAACPYXKZ-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 277.36, ALogP 2.91, HBA 3, HBD 1, PSA 47.56, QED 0.84
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)OCc2nnc(-c3ccccc3)o2)cc1[N+](=O)[O-]
InChIKey: FQHLMXHNMDYRBH-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 403.37, ALogP 2.41, HBA 9, HBD 0, PSA 142.5, QED 0.34
Compound (SMILES): COc1ccc(NC(=O)/C(Cl)=C(/Cl)S(=O)(=O)Cc2ccc(C)cc2)cn1
InChIKey: WYMDXXSMQXLDSI-FOCLMDBBSA-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 415.3, ALogP 3.6, HBA 5, HBD 1, PSA 85.36, QED 0.73
Compound (SMILES): Cc1cc2ccccn2c1C(=O)c1ccc(Cl)cc1
InChIKey: XWSTXMJMXOVOBY-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 269.73, ALogP 4.13, HBA 2, HBD 0, PSA 21.48, QED 0.64
Compound (SMILES): Cc1nnc(NC(=O)c2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)o1
InChIKey: PBFBIRXVBJCHBB-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 386.43, ALogP 2.45, HBA 6, HBD 1, PSA 105.4, QED 0.7
Compound (SMILES): CCn1cc(CN2CCC(C(=O)Nc3cccc(-c4cccc(Cl)c4)c3)CC2)c(C)n1
InChIKey: FNZIQFHZOIRQGG-UHFFFAOYSA-N
Target: Xylosyl- and glucuronyltransferase LARGE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95461
Assay: PubChem BioAssay. Dose response confirmation of small molecule activators of alpha dystroglycan glycosylation. (Class of assay: confirmatory) 
Measurement: EC50  6990 nM (pChEMBL 5.156000137329102)
Descriptors: MW 436.99, ALogP 5.38, HBA 4, HBD 1, PSA 50.16, QED 0.56
Compound (SMILES): COc1ccc2c(C#N)c3ccccn3c2c1
InChIKey: XFTUIYAMZMOGOC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 222.25, ALogP 2.97, HBA 3, HBD 0, PSA 37.43, QED 0.63
Compound (SMILES): CN(C)c1cccc2c(C#N)ccc(N(C)C)c12
InChIKey: ZZJPUYGHSRTAPO-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 239.32, ALogP 2.84, HBA 3, HBD 0, PSA 30.27, QED 0.81
Compound (SMILES): COC(=O)c1sc2nc(C)cc(-c3ccccc3)c2c1N
InChIKey: BVYAJSZTEHJZQQ-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 298.37, ALogP 3.64, HBA 5, HBD 1, PSA 65.21, QED 0.73
Compound (SMILES): Nc1ccc(-c2cnc(-c3ccc(N)cc3)nc2)cc1
InChIKey: LJQRDZHDYMOIIO-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 262.32, ALogP 2.98, HBA 4, HBD 2, PSA 77.82, QED 0.7
Compound (SMILES): O=C(CCCCCn1c(=S)[nH]c2ccc(N3CCOCC3)cc2c1=O)NCc1ccc(Cl)cc1
InChIKey: DJJPOYVHYVGPMV-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 501.05, ALogP 4.43, HBA 6, HBD 2, PSA 79.36, QED 0.34
Compound (SMILES): COc1ccccc1OCCCCCc1c(C)n[nH]c1C
InChIKey: RLBDOCZNVOPWMH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 288.39, ALogP 3.83, HBA 3, HBD 1, PSA 47.14, QED 0.75
Compound (SMILES): N#CC1=C2SC=C(c3ccc(Br)cc3)N2CCCC1=O
InChIKey: IQAITVLWGUFXPT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 347.24, ALogP 3.89, HBA 4, HBD 0, PSA 44.1, QED 0.77
Compound (SMILES): Cc1ccc(S(=O)(=O)CCc2nc3ccccc3n2CCC#N)cc1
InChIKey: LBWBFOYVXRZDJB-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Assay Multiplex Screening to Identify Dual Action Probes in a Cell Model of Huntington: Cytoprotection (Protease release). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471, 1688 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 353.45, ALogP 3.27, HBA 5, HBD 0, PSA 75.75, QED 0.68
Compound (SMILES): Brc1ccc(-c2csc(N3CCC(c4ccccc4)C3)n2)cc1
InChIKey: VVPPEWSHABGJGH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 385.33, ALogP 5.57, HBA 3, HBD 0, PSA 16.13, QED 0.59
Compound (SMILES): COc1ccc(Cn2nnnc2C(c2cc3ccc(OC)cc3nc2O)N2CCC(C)CC2)cc1
InChIKey: YWUZYXACBGAZHW-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 474.57, ALogP 3.81, HBA 9, HBD 1, PSA 98.42, QED 0.43
Compound (SMILES): Cc1cc(NC(=O)C2CCCC2)n(-c2nc3ccccc3[nH]2)n1
InChIKey: ZWCWKOGFSPPIJA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 309.37, ALogP 3.19, HBA 4, HBD 2, PSA 75.6, QED 0.78
Compound (SMILES): CC(C)c1ccc(NC(S)=NN(c2ccccc2)c2ccccc2)cc1
InChIKey: IZBYLHOYWUWZES-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists for GPR55. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2026, AID2809, AID2814, AID2815, AID2820, AID2822, AID2835, AID2836, AID485277, AID485278, AID485282, AID485283, AID485285, AID485286, AID485287, AID488947]
Measurement: IC50 = 793.27 nM (pChEMBL 6.099999904632568)
Descriptors: MW 361.51, ALogP 6.26, HBA 2, HBD 2, PSA 27.63, QED 0.24
Compound (SMILES): Cn1c(-c2ccccc2)c(C(=O)CCl)c2ccccc21
InChIKey: HOAGPQCXLQZDIU-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 283.76, ALogP 4.27, HBA 2, HBD 0, PSA 22, QED 0.52
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2N2CCc3ccccc3C2)cc1
InChIKey: BOKPCMPHEOIMDY-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 430.53, ALogP 4.3, HBA 5, HBD 1, PSA 75.19, QED 0.52
Compound (SMILES): Cc1cccc(OCCn2c(=O)n(C)c3ccccc32)c1
InChIKey: KKVZCKQQKLWOEC-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 282.34, ALogP 2.73, HBA 4, HBD 0, PSA 36.16, QED 0.74
Compound (SMILES): Cc1cccc(N2C(=O)/C(=C\Nc3cc(O)ccc3C)c3ccccc3C2=O)n1
InChIKey: GVDFTYQQFZWBOD-UYRXBGFRSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 385.42, ALogP 4.04, HBA 5, HBD 2, PSA 82.53, QED 0.53
Compound (SMILES): O=C(CSc1nc2ccccc2nc1SCC(=O)N1CCCCC1)N1CCCCC1
InChIKey: PBEHOHKOBWOEDJ-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 444.63, ALogP 3.84, HBA 6, HBD 0, PSA 66.4, QED 0.63
Compound (SMILES): Br.FC(F)Oc1ccc(-c2csc(NNC3=NCCCCC3)n2)cc1
InChIKey: XBKTWGYWAPBQIZ-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 352.41, ALogP 4.3, HBA 6, HBD 2, PSA 58.54, QED 0.79