lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(N(C)C(=O)Nc2ccc3c(c2)nnn3C)cc1
InChIKey: XVMYWSXJMUXOAC-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 311.35, ALogP 2.65, HBA 5, HBD 1, PSA 72.28, QED 0.81
Compound (SMILES): CCc1ccccc1NS(=O)(=O)c1cc2c(cc1C)n(C)c(=O)c(=O)n2C
InChIKey: NIYMHNUUPQFHOM-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 387.46, ALogP 1.91, HBA 6, HBD 1, PSA 90.17, QED 0.69
Compound (SMILES): Fc1ccc2c(c1)c1nnc(S)nc1n2CCc1ccccc1
InChIKey: XDKAFOFWCMCHSJ-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 324.38, ALogP 3.65, HBA 5, HBD 1, PSA 43.6, QED 0.59
Compound (SMILES): Brc1ccc(Cn2c(-c3ccc(Br)o3)nc3ccccc32)o1
InChIKey: XIYLXOICWPVXGN-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 422.08, ALogP 5.46, HBA 4, HBD 0, PSA 44.1, QED 0.44
Compound (SMILES): Cc1ccc(SCC2=NN(c3nc(C)cc(C)n3)C(=O)C2)cc1
InChIKey: ZQINASOKHOLGOX-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  10471.29 nM (pChEMBL 4.980000019073486)
Descriptors: MW 326.43, ALogP 3.29, HBA 5, HBD 0, PSA 58.45, QED 0.81
Compound (SMILES): COc1ccc(C2CC(c3ccc([N+](=O)[O-])cc3)=NN2C(=O)c2ccccc2)cc1OC
InChIKey: DHNNLEVUIKFPQW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 431.45, ALogP 4.6, HBA 6, HBD 0, PSA 94.27, QED 0.42
Compound (SMILES): O=c1cc(CN2CC=C(c3ccccc3)CC2)c2c(ccc3ccccc32)o1
InChIKey: YNWHSVCAXPJBFT-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 367.45, ALogP 5.24, HBA 3, HBD 0, PSA 33.45, QED 0.37
Compound (SMILES): COC(=O)CCCC1=CC2=C(c3ccccc3)C(=O)C(C)(OC(=O)C3CCCC3)C(=O)C2=CN1C1CCCCC1
InChIKey: UVRQSBGBBJKXJQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 545.68, ALogP 5.84, HBA 7, HBD 0, PSA 89.98, QED 0.3
Compound (SMILES): CCOc1ccc(NCc2nc3ccccc3n2CCOc2ccc(C)cc2)cc1
InChIKey: PMILZGQFJSUVJN-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 401.51, ALogP 5.43, HBA 5, HBD 1, PSA 48.31, QED 0.41
Compound (SMILES): COc1cccc(OCC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)c1
InChIKey: UYAGPGYBWHBKAC-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 383.83, ALogP 5.16, HBA 4, HBD 1, PSA 56.79, QED 0.61
Compound (SMILES): COc1ccc(NC(=O)CC2C(=O)N(c3ccc(Cl)cc3)C(=S)N2NC(=O)c2cccc(F)c2)cc1
InChIKey: NFAYZYDEORQWIU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 526.98, ALogP 4.16, HBA 5, HBD 2, PSA 90.98, QED 0.45
Compound (SMILES): Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1CN(C)C1CCOC1
InChIKey: CIKIRRFWSMBYHX-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 348.45, ALogP 4.54, HBA 4, HBD 0, PSA 38.5, QED 0.68
Compound (SMILES): Oc1nc(Nc2ccccc2)sc1/C=C1\C=Nc2ccccc21
InChIKey: XAKFGUJDOOSGLA-ZRDIBKRKSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 319.39, ALogP 4.85, HBA 5, HBD 2, PSA 57.51, QED 0.73
Compound (SMILES): CCC(C(=O)NC(C)(C)C)N(C(=O)Cn1nnc(-c2cccs2)n1)c1cnc2ccccc2c1
InChIKey: NMMCECJORDDLGS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 477.59, ALogP 3.68, HBA 8, HBD 1, PSA 105.9, QED 0.44
Compound (SMILES): CN=C(S)N(CCc1c(C)[nH]c2ccc(C)cc12)Cc1cccs1
InChIKey: QKCPZWFKHBBANF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 357.55, ALogP 4.81, HBA 2, HBD 2, PSA 31.39, QED 0.38
Compound (SMILES): O=C(c1cccn2c(=O)c3cc(Cl)ccc3nc12)N1CCC2(CC1)OCCO2
InChIKey: LTWUSAKSGJMCRY-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 399.83, ALogP 2.48, HBA 6, HBD 0, PSA 73.14, QED 0.59
Compound (SMILES): Cc1cccc(C)c1N=C(S)N=Nc1c(O)n(C)c2ccc(S(=O)(=O)N3CCOCC3)cc12
InChIKey: DMPQBGQSCRTZKL-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 487.61, ALogP 4.22, HBA 7, HBD 2, PSA 108.85, QED 0.25
Compound (SMILES): CN(c1cccc(Cl)c1)S(=O)(=O)c1cccc(C(=O)Nc2nc3ccccc3[nH]2)c1
InChIKey: NIDHRUWVWOOWCL-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 440.91, ALogP 4.29, HBA 4, HBD 2, PSA 95.16, QED 0.48
Compound (SMILES): COc1ccc(-c2nc3cc([N+](=O)[O-])ccc3[nH]2)cc1
InChIKey: JICZNRHKLQRCIO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 269.26, ALogP 3.15, HBA 4, HBD 1, PSA 81.05, QED 0.58
Compound (SMILES): CCOC(=O)c1ccc(-c2ccc3ncnc(NCc4cccs4)c3c2)o1
InChIKey: KRJRCFXYZBUBRL-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of Clk2 kinase using ATP as substrate by 33P radiolabeled kinase assay
Measurement: IC50 = 8510 nM (pChEMBL 5.070000171661377)
Descriptors: MW 379.44, ALogP 4.74, HBA 7, HBD 1, PSA 77.25, QED 0.49
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2ccc3ncnc(N4CCNCC4)c3c2)c1
InChIKey: CXLQFQXHYYKXJS-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 383.48, ALogP 2.08, HBA 6, HBD 2, PSA 87.22, QED 0.72
Compound (SMILES): COc1ccc(S(=O)(=O)NC2CCCC2)c(Cl)c1Cl
InChIKey: OJNHHAODNWLQLM-UHFFFAOYSA-N
Target: Mucolipin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDD5
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high-throughput screening assay for agonists of the transient receptor potential channel ML3 (TRPML3). (Class of assay: confirmatory) [Related pubchem assays: 1526, 1424, 1448 ]
Measurement: EC50 = 3550 nM (pChEMBL 5.449999809265137)
Descriptors: MW 324.23, ALogP 3.22, HBA 3, HBD 1, PSA 55.4, QED 0.93
Compound (SMILES): COc1ccc(CC2=CC(=O)c3ccccc3C2=O)cc1
InChIKey: HZDGZAXBWMQSSX-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 278.31, ALogP 3.24, HBA 3, HBD 0, PSA 43.37, QED 0.87
Compound (SMILES): COc1ccc(Br)cc1-c1nc2c(c(=O)[nH]c(=O)n2Cc2ccccc2)n1C
InChIKey: QJTLLDWFHIQWEP-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04578
Assay: PubChem BioAssay. Counterscreen for discovery of small molecules that bind to the HIV-1-gp120 binding antibody, PG9: TR-FRET-based biochemical high throughput dose response assay to identify small molecules that bind to the control antibody, PGV04, which binds to a distinct site on the HIV envelope different from the PG9 binding site. (Class of assay: confirmatory) 
Measurement: IC50  5146 nM (pChEMBL 5.289000034332275)
Descriptors: MW 441.29, ALogP 2.91, HBA 6, HBD 1, PSA 81.91, QED 0.53
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2C(F)(F)F)C(c2sccc2C)NC(S)=N1
InChIKey: ITKQMDBARQDCEF-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 411.47, ALogP 4.92, HBA 4, HBD 3, PSA 53.49, QED 0.63
Compound (SMILES): N#Cc1c(NC(=O)C2CCCO2)sc2c1CCCCCC2
InChIKey: NPZVRSNKMFQWAA-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 304.42, ALogP 3.4, HBA 4, HBD 1, PSA 62.12, QED 0.91
Compound (SMILES): CCc1ccc(C2=C(C)C(N3CCC(C(=O)Nc4ccc(F)cc4)CC3)=NS2(=O)=O)cc1
InChIKey: DEKIQGOZRLEDCP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 455.56, ALogP 4.21, HBA 4, HBD 1, PSA 78.84, QED 0.75
Compound (SMILES): COc1ccc2oc(=O)c(C(=O)NCCc3c(C)[nH]c4c(C)cccc34)cc2c1
InChIKey: RBSLTIPTGDTRFM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 390.44, ALogP 3.87, HBA 4, HBD 2, PSA 84.33, QED 0.51
Compound (SMILES): CCOC(=O)c1sc(N(Cc2ccccc2)C(=O)CSc2nc[nH]n2)nc1C
InChIKey: SZVPRRWISANERO-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 417.52, ALogP 3.07, HBA 8, HBD 1, PSA 101.07, QED 0.44
Compound (SMILES): COC(=O)c1ccc(CSc2ncnc3ccccc23)o1
InChIKey: SRUCKTRKFOXPDQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 300.34, ALogP 3.3, HBA 6, HBD 0, PSA 65.22, QED 0.42
Compound (SMILES): O=C(c1coc2ccccc2c1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: VMGIOMLIXQRFNI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 402.37, ALogP 3.77, HBA 4, HBD 0, PSA 53.76, QED 0.65
Compound (SMILES): Cc1nn(-c2ccc(C(=O)O)cc2)c(N)c1-c1ccccc1
InChIKey: UGBINGQJQGVDDB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 293.33, ALogP 3.13, HBA 4, HBD 2, PSA 81.14, QED 0.78
Compound (SMILES): CCOP(=O)(OCC)C(C#N)=C1SCN(c2ccc(Cl)cc2)CS1
InChIKey: ZALVDCZZODGNLH-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 404.88, ALogP 5.5, HBA 7, HBD 0, PSA 62.56, QED 0.46
Compound (SMILES): CC(C)(c1ccccc1)c1ccc(OCCCN2CCNCC2)cc1.O=C(O)C(=O)O
InChIKey: ONLUJSVNPQOYEM-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224]
Measurement: EC50 = 60710 nM (pChEMBL 4.21999979019165)
Descriptors: MW 338.5, ALogP 3.69, HBA 3, HBD 1, PSA 24.5, QED 0.78
Compound (SMILES): Cc1nc2sc(C(N)=O)c(N)c2c(C)c1CC(=O)c1ccccc1
InChIKey: HMLNXHABJLZURU-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 339.42, ALogP 3.02, HBA 5, HBD 2, PSA 99.07, QED 0.71
Compound (SMILES): Cc1cc(N)n2ncc(-c3cccc(Br)c3)c2n1
InChIKey: ZICNUCDPXGCYHT-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 303.16, ALogP 3.05, HBA 4, HBD 1, PSA 56.21, QED 0.75
Compound (SMILES): Cc1nn(C)c(C)c1S(=O)(=O)N(CC(=O)Nc1ccc2c(c1)OCO2)c1ccc(C(C)C)cc1
InChIKey: LGQUXHWIWDFVNO-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 484.58, ALogP 3.72, HBA 7, HBD 1, PSA 102.76, QED 0.55
Compound (SMILES): CC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: ATFNUSPXCODRJQ-VXNXHJTFSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 489.66, ALogP 3.98, HBA 5, HBD 3, PSA 113.6, QED 0.37
Compound (SMILES): Cc1oc(-c2ccccc2)nc1C[S+]([O-])CC(=O)N1CCc2ccccc2C1
InChIKey: WFBKPRSCLOHXMD-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 394.5, ALogP 3.48, HBA 4, HBD 0, PSA 69.4, QED 0.62
Compound (SMILES): Cc1cccc(C)c1N=C(S)N(CCN(C)C)Cc1cccs1
InChIKey: YWMOOGZLZREJIF-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 347.55, ALogP 4.35, HBA 3, HBD 1, PSA 18.84, QED 0.48
Compound (SMILES): CCOc1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2c2ccc(C)cn2)cc1OC
InChIKey: AXFTUHAZCXHICJ-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 442.47, ALogP 4.65, HBA 6, HBD 0, PSA 81.87, QED 0.45
Compound (SMILES): CCCNC(=O)COC(=O)c1cc(-c2ccc(OC)cc2)nc2ccccc12
InChIKey: UIQAMHFWRDTMFZ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 378.43, ALogP 3.59, HBA 5, HBD 1, PSA 77.52, QED 0.64
Compound (SMILES): O=c1c2ccccc2c(-c2ccccc2)nn1Cc1c(Cl)cccc1Cl
InChIKey: UYQUBFQFKVIFFG-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 381.26, ALogP 5.42, HBA 3, HBD 0, PSA 34.89, QED 0.48
Compound (SMILES): O=C(CSc1c2c(nc3ccc(Cl)cc13)CCCC2)N1CCN(C(=O)c2ccco2)CC1
InChIKey: GUPHTHSGBNNSPA-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 469.99, ALogP 4.44, HBA 5, HBD 0, PSA 66.65, QED 0.53
Compound (SMILES): Cc1nn(-c2ccccc2)c2sc(C(=O)NC3CCCCC3)cc12
InChIKey: XYHHLWDUYVJKSX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 339.46, ALogP 4.46, HBA 4, HBD 1, PSA 46.92, QED 0.77
Compound (SMILES): O=C(Cc1cccs1)Nc1nc(-c2ccccc2)cs1
InChIKey: FAPGLCHVGWEYQH-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 300.41, ALogP 4.05, HBA 4, HBD 1, PSA 41.99, QED 0.79
Compound (SMILES): CCOC(=O)c1cc(OC(=O)c2ccccc2OC)n(-c2ccccc2)n1
InChIKey: DPYRAVRFXZCNIB-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 366.37, ALogP 3.28, HBA 7, HBD 0, PSA 79.65, QED 0.62
Compound (SMILES): COc1ccc(CCNc2nc(-c3ccc(NC(C)=O)cc3)cs2)cc1OC
InChIKey: BJOFZEVMXDLZOG-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 397.5, ALogP 4.44, HBA 6, HBD 2, PSA 72.48, QED 0.59
Compound (SMILES): C[C@@]12CC[C@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2N(CCO)CCO
InChIKey: IEQZBQLFRAVFHT-HPTKSSEUSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 377.57, ALogP 2.97, HBA 4, HBD 3, PSA 63.93, QED 0.64
Compound (SMILES): O=C(CSc1[nH]cnc2ncnc1-2)Nc1nnc(SCc2ccc(Cl)c(Cl)c2)s1
InChIKey: LDHUEKPRJPAVQW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 484.42, ALogP 4.49, HBA 9, HBD 2, PSA 109.34, QED 0.22
Compound (SMILES): CC(C)(C)NC(=O)C(c1ccco1)N(Cc1ccc(F)cc1)C(=O)c1snc(C(N)=O)c1N
InChIKey: XUUFNGVDMWCRBB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 473.53, ALogP 2.85, HBA 7, HBD 3, PSA 144.55, QED 0.48
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nc(-n3cncn3)n2)cc1
InChIKey: KIIXTPQSPKGAJF-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 321.26, ALogP 2.75, HBA 6, HBD 0, PSA 65.72, QED 0.74
Compound (SMILES): COc1ccc(N/C(C)=C/C(S)=Nc2ccccc2)cc1
InChIKey: ZPEOWFKSPVXLPY-OUKQBFOZSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 298.41, ALogP 4.67, HBA 3, HBD 2, PSA 33.62, QED 0.48
Compound (SMILES): CCN(CC)CCNc1c2c(c(C#N)c3nc4ccccc4n13)CCCC2
InChIKey: OPPRXNURMZWNBU-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 361.49, ALogP 3.99, HBA 5, HBD 1, PSA 56.36, QED 0.72
Compound (SMILES): O=C(Nc1ccc2c(c1)nc1n2CCOC1)C1CCCCC1
InChIKey: VJWRAWAQAKECPJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 299.37, ALogP 3.09, HBA 4, HBD 1, PSA 56.15, QED 0.93
Compound (SMILES): COc1ccc(N2C(=O)C(Cl)=C(N3CCN(Cc4ccccc4)CC3)C2=O)cc1
InChIKey: QAUBSZJYHZZHRQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 411.89, ALogP 2.84, HBA 5, HBD 0, PSA 53.09, QED 0.71
Compound (SMILES): CCc1nnc(NC(=O)c2ccc(S(=O)(=O)N(CC)Cc3ccccc3)cc2)o1
InChIKey: VDEIOWOVGIGEBW-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 = 100 nM (pChEMBL 7)
Descriptors: MW 414.49, ALogP 3.1, HBA 6, HBD 1, PSA 105.4, QED 0.61
Compound (SMILES): Oc1ccc2ccccc2c1N=Nc1ccccc1F
InChIKey: BXEHJGARPVEOGU-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 266.28, ALogP 5.1, HBA 3, HBD 1, PSA 44.95, QED 0.64
Compound (SMILES): CCOc1ccc(Cc2nnc(SCC(=O)Nc3ccc(C(C)=O)cc3)nc2O)cc1
InChIKey: JQIFTZICKKFGJG-UHFFFAOYSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inverse agonists of the Steroidogenic Factor 1 Nuclear Receptor (SF1; NR5A1). (Class of assay: confirmatory) 
Measurement: IC50  5097 nM (pChEMBL 5.293000221252441)
Descriptors: MW 438.51, ALogP 3.5, HBA 8, HBD 2, PSA 114.3, QED 0.39
Compound (SMILES): COc1ccc(-n2c(N)c(C(=O)NCc3ccco3)c3nc4ccccc4nc32)cc1
InChIKey: CQMVPBRMNWFVTR-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 413.44, ALogP 3.69, HBA 7, HBD 2, PSA 108.2, QED 0.45
Compound (SMILES): O=C(/C=C/c1cccs1)Nc1ccc(Br)cn1
InChIKey: YYCYTYFYPONJSL-GQCTYLIASA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 309.19, ALogP 3.56, HBA 3, HBD 1, PSA 41.99, QED 0.88
Compound (SMILES): CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2ccc(O)c(Cl)c2)CC1
InChIKey: DCLHRRNJOZJGKD-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PubChem BioAssay. Turbidimetric Biochemical Primary HTS to identify inhibitors of Protein Disulfide Isomerase Measured in Biochemical System Using Plate Reader - 2137-01_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) 
Measurement: AC50  599 nM (pChEMBL 6.2230000495910645)
Descriptors: MW 417.93, ALogP 4.66, HBA 5, HBD 1, PSA 59, QED 0.63
Compound (SMILES): O=C(COC(=O)c1[nH]nc2ccccc12)NC(=O)NCc1ccco1
InChIKey: YBECUMBXTXNMPX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 342.31, ALogP 1.34, HBA 6, HBD 3, PSA 126.32, QED 0.6
Compound (SMILES): CCOC(=O)Nc1ccc(C(=O)Oc2ccccc2)c(O)c1
InChIKey: FAKOKJBRBSMSSZ-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 301.3, ALogP 3.18, HBA 5, HBD 2, PSA 84.86, QED 0.67
Compound (SMILES): CC(C)c1nc(SCC(=O)Nc2nc3c(s2)CCCC3)c2ccccc2n1
InChIKey: APKUCKKHQWGBDN-UHFFFAOYSA-N
Target: Major prion protein (SINGLE PROTEIN), Homo sapiens
UniProt: P04156
Assay: PubChem BioAssay. TRFRET-based cell-based high throughput dose response assay to identify inhibitors of cell surface Prion Protein (PRPC).   (Class of assay: confirmatory) 
Measurement: IC50 = 5968 nM (pChEMBL 5.21999979019165)
Descriptors: MW 398.56, ALogP 4.82, HBA 6, HBD 1, PSA 67.77, QED 0.49
Compound (SMILES): O=C(c1cc(-c2cccs2)on1)N1CCCCC1
InChIKey: LCIGQGPHUWDYGN-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 262.33, ALogP 3.03, HBA 4, HBD 0, PSA 46.34, QED 0.84
Compound (SMILES): CCOc1cccc(-c2nnc3sc(-c4ccc(C)cc4)nn23)c1
InChIKey: ZSUYYEWACNYSEY-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 336.42, ALogP 4.23, HBA 6, HBD 0, PSA 52.31, QED 0.56
Compound (SMILES): CCOc1c(Cl)cc(C(=O)Nc2ccccc2-c2ccccc2)cc1Cl
InChIKey: FJABSAVSZSBULU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 386.28, ALogP 6.31, HBA 2, HBD 1, PSA 38.33, QED 0.56
Compound (SMILES): CCOC(=O)c1nnsc1Nc1ccc(C)c(C)c1
InChIKey: XQSGYKPMPQQTRL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: Concentration response confirmation assay for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) [Related pubchem assays: 2551 (Primary screen tested at 6 concentrations from 46 uM to 3 nM)]
Measurement: Potency = 35338.5 nM (pChEMBL 4.449999809265137)
Descriptors: MW 277.35, ALogP 3.08, HBA 6, HBD 1, PSA 64.11, QED 0.87
Compound (SMILES): CC(=O)[C@@H]1[C@@H](C(=O)c2ccc(F)cc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(F)ccc3N12
InChIKey: HFMMCFRSDDRWCH-KALPRAJFSA-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 470.48, ALogP 4.53, HBA 4, HBD 1, PSA 66.48, QED 0.57
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(=O)Nc3ccc(C)cc3C(=O)O)c2)c(C(=O)O)c1
InChIKey: WIWUKVPAJZLOCF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 432.43, ALogP 4.2, HBA 4, HBD 4, PSA 132.8, QED 0.46
Compound (SMILES): CCCCOC(=O)c1ccc(N=Nc2c(O)nc(O)c(C#N)c2C)cc1
InChIKey: IBWMERFETDXLRG-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 354.37, ALogP 4.05, HBA 8, HBD 2, PSA 128.16, QED 0.46
Compound (SMILES): COc1ccc(-c2cc(C(=O)Nc3c(C)nn(Cc4ccccc4Cl)c3C)no2)cc1OC
InChIKey: JQTTTXKIMRLWHM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 466.93, ALogP 5.13, HBA 7, HBD 1, PSA 91.41, QED 0.41
Compound (SMILES): CC(C)c1ccc(OC(=O)c2cc(-c3ccccc3)on2)cc1
InChIKey: JBKGHUWRVKUANT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 307.35, ALogP 4.68, HBA 4, HBD 0, PSA 52.33, QED 0.52
Compound (SMILES): Sc1nnc(CCSCc2ccccc2)n1-c1ccccc1
InChIKey: XJTAQHQRWZHOPW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 327.48, ALogP 4.03, HBA 5, HBD 1, PSA 30.71, QED 0.55
Compound (SMILES): COC(=O)c1ccc(NC(=O)c2c(NCc3cccc(F)c3)sc3c2CCCC3)cc1
InChIKey: VIKBJKCBQVAVGS-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 438.52, ALogP 5.42, HBA 5, HBD 2, PSA 67.43, QED 0.5
Compound (SMILES): N#Cc1c(O)nc(SCC(=O)Nc2ccc(OC(F)(F)Cl)cc2)nc1-c1ccccc1
InChIKey: IBPXVEMHXHTNOE-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immunodeficiency Virus Fusion Inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1991, AID434967]
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 462.87, ALogP 4.62, HBA 7, HBD 2, PSA 108.13, QED 0.3
Compound (SMILES): CCCCc1ccc(NC(=O)c2cc(-c3ccc(C)c(F)c3)on2)cc1
InChIKey: AOLUTBDQKMHQDI-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 352.41, ALogP 5.38, HBA 3, HBD 1, PSA 55.13, QED 0.65
Compound (SMILES): O=C1N=C(N2CCOCC2)S/C1=C/c1cccs1
InChIKey: KIXBNLUJUHXGFK-CSKARUKUSA-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 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 280.37, ALogP 2.05, HBA 5, HBD 0, PSA 41.9, QED 0.74
Compound (SMILES): O=C(Nc1ccc2oc(-c3ccc(Cl)c(Cl)c3)nc2c1)c1nc[nH]n1
InChIKey: YXYZRZKHFQPXTH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 374.19, ALogP 4.17, HBA 5, HBD 2, PSA 96.7, QED 0.56
Compound (SMILES): CC[N+](C)(CC)CCC(c1ccccc1)C1CCCCC1
InChIKey: IPASUAYDNZLYOE-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 4646 nM (pChEMBL 5.329999923706055)
Descriptors: MW 288.5, ALogP 5.23, HBA 0, HBD 0, PSA 0, QED 0.6
Compound (SMILES): CNCc1ccccc1Sc1ccc(O)c(O)c1.O=C(O)/C=C\C(=O)O
InChIKey: CFRDXVIPIQMLKR-BTJKTKAUSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 261.35, ALogP 2.97, HBA 4, HBD 3, PSA 52.49, QED 0.74
Compound (SMILES): O=P(O)(CN1CCCCCC1)C1Cc2ccccc2C1
InChIKey: IMORBMUDBNKRIY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 293.35, ALogP 3.26, HBA 2, HBD 1, PSA 40.54, QED 0.87
Compound (SMILES): Cc1cc(C)c2nc(O)c(C(c3nnnn3CC3CCCO3)N3CCCC(C)C3)cc2c1
InChIKey: FCMYNNFNLZEDLH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 436.56, ALogP 3.54, HBA 8, HBD 1, PSA 89.19, QED 0.65
Compound (SMILES): O=C(CCS(=O)(=O)c1ccccc1)Nc1ccc(-c2nc3ccccc3s2)c(O)c1
InChIKey: YSRMTDLWBVJXPN-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 438.53, ALogP 4.47, HBA 6, HBD 2, PSA 96.36, QED 0.46
Compound (SMILES): CC1CCCN(c2oc(-c3cccc4ccccc34)nc2C#N)C1
InChIKey: NRMQRLSNGIFTGK-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 317.39, ALogP 4.6, HBA 4, HBD 0, PSA 53.06, QED 0.69