lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1C(S)=NC(C)(C)CC1(C)c1ccc(O)cc1O
InChIKey: FXTWMGAPFQYDAE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 280.39, ALogP 2.71, HBA 4, HBD 3, PSA 56.06, QED 0.69
Compound (SMILES): CCCCNC(=O)COC(=O)c1ccccc1F
InChIKey: HTNGGXBEMNSKEV-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 253.27, ALogP 1.9, HBA 3, HBD 1, PSA 55.4, QED 0.62
Compound (SMILES): Cn1cc(-c2ccc(Cl)cc2)cc(C#N)c1=O
InChIKey: DNMWCFZJXGSDGE-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 244.68, ALogP 2.58, HBA 3, HBD 0, PSA 45.79, QED 0.77
Compound (SMILES): COc1ccc(C)cc1NC(=O)CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1
InChIKey: JOGUAJNIOULWFA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 482.4, ALogP 2.71, HBA 5, HBD 1, PSA 78.95, QED 0.69
Compound (SMILES): COc1ccccc1CNC(=O)c1ccc2c(=O)n(CC3CCCO3)c(=S)[nH]c2c1
InChIKey: MZWYQSDLUDIBNG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 425.51, ALogP 3.18, HBA 6, HBD 2, PSA 85.35, QED 0.59
Compound (SMILES): CN1CCN(C(=O)c2ccc3c(=O)n(-c4ccc(F)cc4)c(=S)[nH]c3c2)CC1
InChIKey: UFDSDUMREWMQJH-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 398.46, ALogP 2.57, HBA 5, HBD 1, PSA 61.34, QED 0.67
Compound (SMILES): O=C(O)COCC(=O)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: IKMXAPHHLYJKKD-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 361.32, ALogP 1.24, HBA 5, HBD 1, PSA 82.97, QED 0.85
Compound (SMILES): C/C=C/c1ccc(OCCOc2ccc(C=O)cc2)c(OC)c1
InChIKey: HPGFDXMTZNLLFW-ONEGZZNKSA-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 312.37, ALogP 4, HBA 4, HBD 0, PSA 44.76, QED 0.55
Compound (SMILES): COc1cc(S(=O)(=O)n2ccc(C)n2)ccc1Cl
InChIKey: BTNKXXCNTITKGF-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 286.74, ALogP 2.09, HBA 5, HBD 0, PSA 61.19, QED 0.87
Compound (SMILES): O=C(CSc1ccc(-c2ccccn2)nn1)Nc1nccs1
InChIKey: DQCHCJVCLHZPCD-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 329.41, ALogP 2.73, HBA 7, HBD 1, PSA 80.66, QED 0.72
Compound (SMILES): Cc1nnc(NC(=O)CCn2c(=O)oc3ccccc32)s1
InChIKey: URKAIMCAZNDYLE-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 304.33, ALogP 1.78, HBA 7, HBD 1, PSA 90.02, QED 0.79
Compound (SMILES): COc1ccccc1/C=C1\SC(=S)N(CCC(=O)NCCCN2CCOCC2)C1=O
InChIKey: LRMRGFYVVOHQCL-SDXDJHTJSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 449.6, ALogP 2.12, HBA 7, HBD 1, PSA 71.11, QED 0.35
Compound (SMILES): CCCCCc1nnc(NC(=O)C2CCCO2)s1
InChIKey: BIZSMODTRYBSAE-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Counterscreen for IDE activators: Fluorescence polarization-based biochemical high throughput dose response assay for activators of recombinant IDE. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588439, AID588440, AID588442]
Measurement: EC50 > 54668 nM (pChEMBL 4.26200008392334)
Descriptors: MW 269.37, ALogP 2.39, HBA 5, HBD 1, PSA 64.11, QED 0.81
Compound (SMILES): Cc1cc(C)n(C(=O)CCCCCC(=O)n2nc(C)cc2C)n1
InChIKey: DHOLBONKEUZRDH-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 316.41, ALogP 3.24, HBA 6, HBD 0, PSA 69.78, QED 0.77
Compound (SMILES): O=C(NC1CCCCCC1)C1CCN(C(=O)Cc2ccccc2)CC1
InChIKey: RDJSTMQYPPMTHF-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 342.48, ALogP 3.31, HBA 2, HBD 1, PSA 49.41, QED 0.85
Compound (SMILES): COc1cc(C2C(C#N)=C(C)N=C3C2=C(O)c2ccccc23)cc(OC)c1OC
InChIKey: DGXWFNCPRYDFBB-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 388.42, ALogP 4.38, HBA 6, HBD 1, PSA 84.07, QED 0.84
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CSc1ccccn1
InChIKey: RQXRZTHBHUMLKF-UHFFFAOYSA-N
Target: Tumor necrosis factor receptor superfamily member 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63199
Assay: Inhibition of Fas-mediated cell death in oxygen and glucose deprived rat H9c2 cells treated 30 mins before oxygen and glucose deprivation measured after 6 hrs by DAPI staining
Measurement: EC50 = 691.83 nM (pChEMBL 6.159999847412109)
Descriptors: MW 302.36, ALogP 2.6, HBA 5, HBD 1, PSA 68.29, QED 0.68
Compound (SMILES): CC1CC(C)CN(CC(O)COCCOc2ccc(Br)cc2)C1.Cl
InChIKey: KRFPWMULRZPBJH-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 386.33, ALogP 3.18, HBA 4, HBD 1, PSA 41.93, QED 0.7
Compound (SMILES): COc1ccc(C2C3=C(O)CCCC3=Nc3[nH]nc(C)c32)cc1OC
InChIKey: JKZDQGHSFFQSFQ-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 339.4, ALogP 3.95, HBA 5, HBD 2, PSA 79.73, QED 0.89
Compound (SMILES): Cl.O=C(NCCCn1ccnc1)c1ccc(F)cc1
InChIKey: ATQZEPFANHYMMF-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 247.27, ALogP 1.84, HBA 3, HBD 1, PSA 46.92, QED 0.82
Compound (SMILES): CN(Cc1cnccn1)C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1
InChIKey: SBHNQCKHOZEUHR-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 392.34, ALogP 3.33, HBA 6, HBD 0, PSA 81.35, QED 0.64
Compound (SMILES): COC(=O)CCCCCCCCCC[N+]1(C)CCCCC1.[I-]
InChIKey: FVFWGTACCZYKEH-UHFFFAOYSA-M
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 298.49, ALogP 4.3, HBA 2, HBD 0, PSA 26.3, QED 0.32
Compound (SMILES): O=C(NNC(=O)c1csc(-c2cccnc2)n1)c1ccccc1
InChIKey: IULXYATWZVFRIR-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 8554 nM (pChEMBL 5.070000171661377)
Descriptors: MW 324.37, ALogP 2.28, HBA 5, HBD 2, PSA 83.98, QED 0.72
Compound (SMILES): COc1ccc(-c2c(C)n[nH]c2-c2ccc(OCC(=O)NN)cc2O)cc1
InChIKey: NQWSMBUJWXQVBD-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 368.39, ALogP 2.14, HBA 6, HBD 4, PSA 122.49, QED 0.3
Compound (SMILES): COc1cccc(-c2cc(O)[nH]n2)c1
InChIKey: NCMQOQBUTKKYBY-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 757 nM (pChEMBL 6.119999885559082)
Descriptors: MW 190.2, ALogP 1.79, HBA 3, HBD 2, PSA 58.14, QED 0.76
Compound (SMILES): COC(=O)CN1C(=S)N(c2ccc(Cl)cc2)C(=O)C1CC(=O)Nc1ccccc1
InChIKey: QOLVJHLBDLGJHD-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 431.9, ALogP 2.84, HBA 5, HBD 1, PSA 78.95, QED 0.56
Compound (SMILES): Cc1ccc(CSCCNC(=O)/C=C/c2ccccc2Cl)cc1
InChIKey: ZZGNUFHGRUANHP-ZHACJKMWSA-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 345.9, ALogP 4.71, HBA 2, HBD 1, PSA 29.1, QED 0.58
Compound (SMILES): O=C1OC(NC(=O)c2ccccc2)C(n2cc(CO)nn2)=C1Cl
InChIKey: BFDLSHLXBHXSKG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 334.72, ALogP 0.49, HBA 7, HBD 2, PSA 106.34, QED 0.79
Compound (SMILES): COc1ccccc1-c1cc(C(=O)Nc2cccnc2)no1
InChIKey: LXCZZKZRBHTQQZ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 295.3, ALogP 3, HBA 5, HBD 1, PSA 77.25, QED 0.8
Compound (SMILES): O=C(O)c1cc(S(=O)(=O)Nc2cccc3ccccc23)c(Cl)cc1Cl
InChIKey: BLOKKBJGKJFRLK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 396.25, ALogP 4.65, HBA 3, HBD 2, PSA 83.47, QED 0.67
Compound (SMILES): CC(C(=O)Nc1cccc([N+](=O)[O-])c1)[n+]1ccccc1.[Br-]
InChIKey: MURFXFPYRGUUBA-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 272.28, ALogP 2.08, HBA 3, HBD 1, PSA 76.12, QED 0.53
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C(=O)C(C)OC(=O)c2oc3ccccc3c2COC)c1C
InChIKey: YWCRTZXTIKIYGB-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 427.45, ALogP 4.13, HBA 7, HBD 1, PSA 107.83, QED 0.43
Compound (SMILES): CC1=C2[C@H](/C=C(\C)C(=O)O)CC[C@@H](C)[C@H]2CC1
InChIKey: FEBNTWHYQKGEIQ-SUKRRCERSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Positive allosteric modulation of GABAA alpha1beta2gamma2 receptor (unknown origin) stably expressed in CHO cells assessed as activation of GABA-induced response in presence of GABA by FLIPR assay
Measurement: EC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 234.34, ALogP 3.79, HBA 1, HBD 1, PSA 37.3, QED 0.58
Compound (SMILES): CCn1c(=O)n(CC)c2cc(N3CCCC3)c(NC(=O)c3cccc(OC)c3)cc21
InChIKey: XCFKZHVGZQVDGK-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 408.5, ALogP 3.7, HBA 6, HBD 1, PSA 68.5, QED 0.68
Compound (SMILES): Cc1ccc(OCC(=O)N(C)Cc2ccccc2)c([N+](=O)[O-])n1
InChIKey: CAJXFTVZTOQSMR-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 315.33, ALogP 2.34, HBA 5, HBD 0, PSA 85.57, QED 0.6
Compound (SMILES): CCC(C)C(NC(=O)c1ccc(Cl)cc1)C(=O)Nc1cccnc1
InChIKey: XNUYSWVWSVWZHC-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 7692.87 nM (pChEMBL 5.110000133514404)
Descriptors: MW 345.83, ALogP 3.52, HBA 3, HBD 2, PSA 71.09, QED 0.84
Compound (SMILES): Cc1ccc(C)c(N2CCN(S(=O)(=O)c3c(C)noc3C)CC2)c1
InChIKey: HLGVKBFWWKJZNN-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 349.46, ALogP 2.42, HBA 5, HBD 0, PSA 66.65, QED 0.85
Compound (SMILES): O=c1cc(CSc2nc3nncc-3c(O)n2-c2ccc(Br)cc2)nc2ccc(Br)cn12
InChIKey: JCQDVSOQERWERR-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 560.23, ALogP 4.3, HBA 9, HBD 1, PSA 98.2, QED 0.26
Compound (SMILES): N#CCCN(CCC#N)C(=O)COc1ccc(Cl)cc1Cl
InChIKey: CUTVKDDDUJIWHK-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 326.18, ALogP 3.03, HBA 4, HBD 0, PSA 77.12, QED 0.77
Compound (SMILES): COc1ccc(NC(=O)CSc2nnc(COc3ccccc3)n2Cc2ccco2)cc1OC
InChIKey: BJNZMFKENKVCTO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 480.55, ALogP 4.25, HBA 9, HBD 1, PSA 100.64, QED 0.32
Compound (SMILES): CC(C)c1ccccc1-n1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1-c1cccnc1
InChIKey: LDPJUVNSLJWREH-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 498.66, ALogP 4.89, HBA 7, HBD 0, PSA 67.15, QED 0.34
Compound (SMILES): Cc1ccccc1Cn1c(=O)n(CCCC(=O)NCc2ccco2)c(=O)c2sccc21
InChIKey: MMXCKHBVHQUIKJ-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 437.52, ALogP 3.27, HBA 7, HBD 1, PSA 86.24, QED 0.46
Compound (SMILES): COc1ccc2cc3cc(C(=O)NC(C)C)oc3nc2c1
InChIKey: HITRNBBDNUIEQO-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 284.32, ALogP 3.13, HBA 4, HBD 1, PSA 64.36, QED 0.8
Compound (SMILES): Nn1c(CSc2nc3ccccc3o2)nnc1CSc1nc2ccccc2o1
InChIKey: RFFVXUAVIRSHNV-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 410.48, ALogP 3.86, HBA 10, HBD 1, PSA 108.79, QED 0.33
Compound (SMILES): CC(=O)Nc1ccccc1C(=O)C(=O)Nc1cccc(C(=O)NC2CC2)c1
InChIKey: SNNXIODDPLUZAZ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 365.39, ALogP 2.36, HBA 4, HBD 3, PSA 104.37, QED 0.54
Compound (SMILES): CCCc1nnc(NC(=O)c2cccc(OC)c2)s1
InChIKey: MZECHENQFVYVHV-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 277.35, ALogP 2.75, HBA 5, HBD 1, PSA 64.11, QED 0.91
Compound (SMILES): COc1ccc(CCNC(=O)CCN2C(=O)C(C)Oc3ccc(C)cc32)cc1OC
InChIKey: SATDGGYYECMTGU-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 412.49, ALogP 2.88, HBA 5, HBD 1, PSA 77.1, QED 0.72
Compound (SMILES): Cc1nc2ccccn2c1C(=O)OCC#N
InChIKey: IBLRXRCYPCOOIK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 215.21, ALogP 1.32, HBA 5, HBD 0, PSA 67.39, QED 0.71
Compound (SMILES): Cn1c(C(=O)O)cc2cc(F)ccc21
InChIKey: ZOPXUHDPGGHISS-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 193.18, ALogP 2.02, HBA 2, HBD 1, PSA 42.23, QED 0.75
Compound (SMILES): CC1CCN(c2ccc(NC(=S)NC(=O)c3ccc(-c4cccc([N+](=O)[O-])c4)o3)cc2)CC1
InChIKey: GTQWIJVTMUUJMN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 464.55, ALogP 5.22, HBA 6, HBD 2, PSA 100.65, QED 0.3
Compound (SMILES): CCn1c(SCC(=O)Nc2cccc(NC(C)=O)c2)nc2c3ccccc3nc-2c1O
InChIKey: KZAQOGZQBGWQPH-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 435.51, ALogP 3.95, HBA 7, HBD 3, PSA 109.14, QED 0.31
Compound (SMILES): O=C(c1ccccc1)[C@@H]1[C@@H](C(=O)c2ccc(F)cc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=CN12
InChIKey: KIEFKOUVRUJWSL-TVNXZVQQSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 514.56, ALogP 5.81, HBA 4, HBD 1, PSA 66.48, QED 0.35
Compound (SMILES): CCN1CCCC1CNC(=O)c1ccc(N2CCOCC2)c(NS(=O)(=O)c2ccc(OC)cc2)c1
InChIKey: LRBWIOLDBNCLSG-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 502.64, ALogP 2.55, HBA 7, HBD 2, PSA 100.21, QED 0.54
Compound (SMILES): O=C(Nc1ccc2c(c1)CCC2)C1COc2ccccc2O1
InChIKey: ISJFRYJBHMCQJO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 295.34, ALogP 2.95, HBA 3, HBD 1, PSA 47.56, QED 0.93
Compound (SMILES): COc1ccc(OCC(=O)N2CCN(C3CCC(c4ccccc4)CC3)CC2)cc1
InChIKey: FORDYNRGDAQIKI-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 408.54, ALogP 3.94, HBA 4, HBD 0, PSA 42.01, QED 0.73
Compound (SMILES): CCOC(=O)c1sc2nc(C)cc(-c3ccccc3)c2c1N
InChIKey: VLNSPVAFXGXWQI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 312.39, ALogP 4.03, HBA 5, HBD 1, PSA 65.21, QED 0.74
Compound (SMILES): COc1ccc(NC(=O)COC(=O)C23CC4CC(CC(Cl)(C4)C2)C3)c(OC)c1
InChIKey: ZMPDNTWGKGMYRK-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 407.89, ALogP 3.76, HBA 5, HBD 1, PSA 73.86, QED 0.57
Compound (SMILES): CC1CCC2(CC1)NC(=O)N(CC(=O)NCc1cccs1)C2=O
InChIKey: DBAGSDNZVTWIJM-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 335.43, ALogP 1.86, HBA 4, HBD 2, PSA 78.51, QED 0.82
Compound (SMILES): Cc1nonc1NC(=O)CSc1nnc(N)s1
InChIKey: XUENQWOXLSFMIP-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 272.31, ALogP 0.54, HBA 9, HBD 2, PSA 119.82, QED 0.77
Compound (SMILES): O=C(NCc1ccncc1)C1CCCN1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: RRJZFOSRCXGKJG-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 379.87, ALogP 2.2, HBA 4, HBD 1, PSA 79.37, QED 0.86
Compound (SMILES): CCCC(NC(=O)COc1cc2c(c3oc(=O)cc(C)c13)CCC(C)(C)O2)C(=O)O
InChIKey: LOEUZMNUORITAJ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 417.46, ALogP 2.95, HBA 6, HBD 2, PSA 115.07, QED 0.67
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CN2CCc3ccccc3C2)c1
InChIKey: NSBIQDPNYPJSLY-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A): Luminescence-based cell-based high throughput dose response assay to identify agonists of the mu 1 opioid receptor (OPRM1). (Class of assay: confirmatory) 
Measurement: EC50  92462 nM (pChEMBL 4.033999919891357)
Descriptors: MW 407.92, ALogP 2.59, HBA 4, HBD 1, PSA 69.72, QED 0.83
Compound (SMILES): CCOC(=O)CC1=C(C(=O)OCC)C(c2ccc(OC)c(OC)c2)C(C#N)=C(N)O1
InChIKey: QYOCZFSYVSOSDQ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 416.43, ALogP 2.28, HBA 9, HBD 1, PSA 130.1, QED 0.63
Compound (SMILES): O=C(NCCCCCCNC(=O)c1ccc(Br)s1)c1ccc(Br)s1
InChIKey: RBEXDJOVPFVOLD-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 494.27, ALogP 5.05, HBA 4, HBD 2, PSA 58.2, QED 0.48
Compound (SMILES): CC(=O)c1cccc(NC(=O)NN2CCN(C)CC2)c1
InChIKey: RGFSPRNVNSFFMW-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 276.34, ALogP 1.17, HBA 4, HBD 2, PSA 64.68, QED 0.81
Compound (SMILES): O=C(COC(=O)Cc1ccsc1)Nc1ccccc1
InChIKey: PPQGEJDCNBIEPW-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 = 100 nM (pChEMBL 7)
Descriptors: MW 275.33, ALogP 2.47, HBA 4, HBD 1, PSA 55.4, QED 0.85
Compound (SMILES): Cc1cc2oc(=O)cc(COC(=O)Cn3cnnn3)c2cc1C(C)C
InChIKey: VYWSTUACGONHHG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 342.36, ALogP 1.95, HBA 8, HBD 0, PSA 100.11, QED 0.52
Compound (SMILES): CCCc1nc2oc3c(NCCCN(C)C)ncnc3c2c2c1CCCC2
InChIKey: FJSUZCLTFNBECS-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 367.5, ALogP 3.97, HBA 6, HBD 1, PSA 67.08, QED 0.64
Compound (SMILES): O=C(c1cnc2ccc(F)cc2c1O)N1CCCCCC1
InChIKey: RPUNUIIXLMGCLG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 288.32, ALogP 3.1, HBA 3, HBD 1, PSA 53.43, QED 0.88
Compound (SMILES): Cc1ccc(-c2nc3ccsc3c(=O)o2)cc1
InChIKey: BDOAUTCNEOWPNR-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 243.29, ALogP 3.22, HBA 4, HBD 0, PSA 43.1, QED 0.66
Compound (SMILES): NP(=O)(OCC(F)(F)F)Oc1ccc(Cl)cc1
InChIKey: VHSIPAVHYIGNPZ-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 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 289.58, ALogP 3.36, HBA 3, HBD 1, PSA 61.55, QED 0.86
Compound (SMILES): CCn1cc(CN2CCC(C(=O)Nc3cccc(-c4cccc(Cl)c4)c3)CC2)cn1
InChIKey: YTBFIFXLEWMMBR-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 422.96, ALogP 5.07, HBA 4, HBD 1, PSA 50.16, QED 0.6
Compound (SMILES): COc1ccc([C@H]2Oc3cc(O)cc(O)c3C(=O)C2[C@@H]2C(=O)c3c(O)cc(O)cc3O[C@@H]2c2ccc(OC)cc2)cc1
InChIKey: BTCICADMSGBCKA-VGVWILAUSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 570.55, ALogP 5.09, HBA 10, HBD 4, PSA 151.98, QED 0.26
Compound (SMILES): O=C(Nc1cccnc1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: UUTSGVHFCASIPH-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 379.87, ALogP 2.77, HBA 4, HBD 1, PSA 79.37, QED 0.89
Compound (SMILES): CC(C)CN1CC(C(=O)O)CC1=O
InChIKey: YWZWNDCJUFFVLP-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 185.22, ALogP 0.58, HBA 2, HBD 1, PSA 57.61, QED 0.7
Compound (SMILES): CCN(CC)CCNC(=O)C(=O)NCC1OCCN1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: IKOARPKQRQVVNL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 446.96, ALogP 0.26, HBA 6, HBD 2, PSA 108.05, QED 0.53
Compound (SMILES): Cc1ccc(CCC(=O)Nc2ncc(Cc3cccc(Cl)c3Cl)s2)o1
InChIKey: QLKITFYXOLTMTC-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 395.31, ALogP 5.51, HBA 4, HBD 1, PSA 55.13, QED 0.6
Compound (SMILES): CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CCc2ccc(OC)c(OC)c2)c1=N
InChIKey: RVULUJSESLPPFP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 462.51, ALogP 2.87, HBA 9, HBD 1, PSA 107.91, QED 0.33
Compound (SMILES): CC(C)OC(=O)c1nnc(Cc2ccc(F)cc2)o1
InChIKey: KPHHPCQBQLPTNH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 264.26, ALogP 2.36, HBA 5, HBD 0, PSA 65.22, QED 0.79
Compound (SMILES): Cc1ccc(OC(=O)c2ccc3nc(C)sc3c2)cc1
InChIKey: ULDQMPAXLIBFFA-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 = 737 nM (pChEMBL 6.130000114440918)
Descriptors: MW 283.35, ALogP 4.13, HBA 4, HBD 0, PSA 39.19, QED 0.52
Compound (SMILES): Cc1ccccc1NC(=O)/C(C#N)=C/c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1
InChIKey: FUPSHFGEBSMLQS-XNTDXEJSSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 406.83, ALogP 5.15, HBA 4, HBD 2, PSA 103.33, QED 0.45
Compound (SMILES): O=C(Nc1nnc(-c2ccc(F)cc2)o1)c1cccc([N+](=O)[O-])c1
InChIKey: IIZXTDRKWVLPNT-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 1012 nM (pChEMBL 6)
Descriptors: MW 328.26, ALogP 3.04, HBA 6, HBD 1, PSA 111.16, QED 0.58
Compound (SMILES): COc1ccc(CN(Cc2ccccn2)S(=O)(=O)c2ccc(-n3cnnn3)c(OC)c2)cc1
InChIKey: ANAIZHAIJXMBOP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 466.52, ALogP 2.47, HBA 9, HBD 0, PSA 112.33, QED 0.37
Compound (SMILES): COc1cc(NC(=O)c2ccc(OC)c([N+](=O)[O-])c2)ccc1NC(=O)c1ccco1
InChIKey: VTLXCEQFDFQYBO-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 411.37, ALogP 3.71, HBA 7, HBD 2, PSA 132.94, QED 0.45
Compound (SMILES): O=C(O)CCc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCCc2ccccc2)cc1
InChIKey: VELGGTAQFOKGJH-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 452.53, ALogP 3.48, HBA 4, HBD 3, PSA 112.57, QED 0.44
Compound (SMILES): CCCCC1(Cc2ccc(OC)c([N+](=O)[O-])c2)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
InChIKey: UVOSTMRTZMGJDE-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 473.53, ALogP 5.32, HBA 5, HBD 0, PSA 92.99, QED 0.24
Compound (SMILES): Cc1cc(C)n2nc(CC(=O)NC3CCCCCC3)nc2n1
InChIKey: HNSWPNGRQBLKJI-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 301.39, ALogP 2.12, HBA 5, HBD 1, PSA 72.18, QED 0.88
Compound (SMILES): N#Cc1cc2sc3nnc(-c4ccncc4)n3c2cc1C#N
InChIKey: FWVMGWSZOGISOQ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 302.32, ALogP 2.75, HBA 7, HBD 0, PSA 90.66, QED 0.54