lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(C(=O)O)c1NC(=O)Cc1cccc2ccccc12
InChIKey: KEWLYTSPXPGLLP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 319.36, ALogP 4.03, HBA 2, HBD 2, PSA 66.4, QED 0.76
Compound (SMILES): CCOC(=O)C1CCN(C(=O)COc2cc(C)c(Br)cc2C)CC1
InChIKey: OMCZHJSBMBTQCI-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 398.3, ALogP 3.25, HBA 4, HBD 0, PSA 55.84, QED 0.72
Compound (SMILES): Fc1cccc(NC(S)=NNc2ccccc2)c1
InChIKey: HPVOAIARCOWASA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 261.33, ALogP 3.55, HBA 2, HBD 3, PSA 36.42, QED 0.34
Compound (SMILES): CC(C)(C)c1cc[n+](C2=C([N-]S(=O)(=O)c3cccs3)C(=O)c3ccccc3C2=O)cc1
InChIKey: ZBTKOIIDPFROGY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 452.56, ALogP 4.34, HBA 5, HBD 0, PSA 86.26, QED 0.55
Compound (SMILES): O=C(Cn1cnc2ccccc2c1=O)Nc1ccc2c(c1)CCC2
InChIKey: GBXXSZFOWMPDJL-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 319.36, ALogP 2.52, HBA 4, HBD 1, PSA 63.99, QED 0.81
Compound (SMILES): O=C(CSc1nn(-c2ccccc2)c(=S)s1)NC(=O)NCc1ccco1
InChIKey: UAOAPAXCSHPEPG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 406.51, ALogP 3.37, HBA 8, HBD 2, PSA 89.16, QED 0.48
Compound (SMILES): Fc1ccc(-c2nn(-c3ccccc3)cc2CNCc2ccccc2)cc1
InChIKey: RRZJGAZTGINHFZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 357.43, ALogP 4.97, HBA 3, HBD 1, PSA 29.85, QED 0.53
Compound (SMILES): CC(=O)c1sc(NC(=O)c2cccc3ccccc23)nc1C
InChIKey: MSWVUCWVRXJTKT-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 310.38, ALogP 4.06, HBA 4, HBD 1, PSA 59.06, QED 0.74
Compound (SMILES): CCCCOC(=O)Oc1ccc2c(=O)c(Oc3cc(C)cc(C)c3)coc2c1
InChIKey: QFYSVGQWQUKJQB-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 382.41, ALogP 5.52, HBA 6, HBD 0, PSA 74.97, QED 0.32
Compound (SMILES): CCCc1cc(=O)oc2c(C)c3occ(C)c3cc12
InChIKey: XDCKPFUXVWLBLN-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 256.3, ALogP 4.11, HBA 3, HBD 0, PSA 43.35, QED 0.65
Compound (SMILES): N#C/C(=C\C1=C(N2CCOCC2)/C(=C\c2ccccc2)CC1)C(=O)Nc1ccccc1F
InChIKey: CZELQGNDBKMVQU-UUHKXZRCSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 429.5, ALogP 4.68, HBA 4, HBD 1, PSA 65.36, QED 0.55
Compound (SMILES): OCC(O)CN(c1ccccc1)c1ccccc1
InChIKey: QXJMTHSWSAMWTP-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 243.31, ALogP 2.18, HBA 3, HBD 2, PSA 43.7, QED 0.85
Compound (SMILES): Cc1c(C(=O)NCCn2ccc3ccccc32)cccc1[N+](=O)[O-]
InChIKey: VPSIFAZOOASUNE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 323.35, ALogP 3.29, HBA 4, HBD 1, PSA 77.17, QED 0.58
Compound (SMILES): O=C(c1cc2cc(Br)ccc2oc1=O)N1CCCC1
InChIKey: RGAHLHUIIUOBRA-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 322.16, ALogP 2.79, HBA 3, HBD 0, PSA 50.52, QED 0.76
Compound (SMILES): CCN(CC1CCCO1)C(=O)CCc1nnc(CCc2ccc(OC)cc2)o1
InChIKey: MUUIXHRYMBXQPX-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 387.48, ALogP 2.82, HBA 6, HBD 0, PSA 77.69, QED 0.62
Compound (SMILES): COc1ccc(/C=C(\C#N)C(=O)OC2CCOC2=O)cc1
InChIKey: BEFGYGOCZDNARV-DHZHZOJOSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 287.27, ALogP 1.46, HBA 6, HBD 0, PSA 85.62, QED 0.47
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc(NC(=O)CN3CCN(c4ccccc4)CC3)cc2)CC1
InChIKey: GKIRAFNRHNNQRH-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 456.61, ALogP 2.87, HBA 5, HBD 1, PSA 72.96, QED 0.72
Compound (SMILES): O=C1NC(=S)N/C1=C/c1cccnc1
InChIKey: JXSHZRKKQXDPHT-QPJJXVBHSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 205.24, ALogP 0.43, HBA 3, HBD 2, PSA 54.02, QED 0.52
Compound (SMILES): O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCC(O)(c2cccnc2)CC1
InChIKey: RCOATEVJJUMFQT-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 386.4, ALogP 2.77, HBA 4, HBD 1, PSA 70.5, QED 0.88
Compound (SMILES): CCc1nnc(NC(=O)C2Cc3ccccc3C(=O)O2)s1
InChIKey: SUOPTUDKIJPIIO-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 303.34, ALogP 1.82, HBA 6, HBD 1, PSA 81.18, QED 0.87
Compound (SMILES): O=C(CC(C(=O)O)P(=O)(c1ccccc1)c1ccccc1)c1ccc(Br)cc1
InChIKey: PYHPLLOGRGYDCX-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 457.26, ALogP 4.49, HBA 3, HBD 1, PSA 71.44, QED 0.42
Compound (SMILES): Fc1cc(Br)ccc1COc1ccc(-c2nnco2)cc1
InChIKey: FATRMDGRHKMMOY-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 349.16, ALogP 4.22, HBA 4, HBD 0, PSA 48.15, QED 0.71
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)OCC(=O)N(C)C1CCS(=O)(=O)C1
InChIKey: PKUPOHFWSDYWBL-MDZDMXLPSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 431.51, ALogP 1.69, HBA 7, HBD 0, PSA 98.57, QED 0.51
Compound (SMILES): CCC(C)(C)n1nnnc1C(c1ccc(C)cc1)N(Cc1ccco1)Cc1cccs1
InChIKey: KFNUXOPRMHDDEF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 435.6, ALogP 5.57, HBA 7, HBD 0, PSA 59.98, QED 0.34
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)C3CC=CCC3C2=O)cc1S(=O)(=O)N1CCOCC1
InChIKey: PQEQFQPETLMMQL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 447.51, ALogP 0.91, HBA 6, HBD 1, PSA 113.09, QED 0.53
Compound (SMILES): CC(=O)Nc1c(C(=O)N2CCOCC2)cnn1-c1ccc(C)c(C)c1
InChIKey: CXYWHUUZDAJWKN-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 342.4, ALogP 1.92, HBA 5, HBD 1, PSA 76.46, QED 0.92
Compound (SMILES): CCOc1ccc(-n2cc(C(=O)NCc3ccco3)c3cc(OC)c(OC)cc3c2=O)cc1
InChIKey: BYJDVGMWGMHFBB-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 448.48, ALogP 3.93, HBA 7, HBD 1, PSA 91.93, QED 0.44
Compound (SMILES): Cc1cc(C(F)(F)F)c2sc(N)nc2n1
InChIKey: MIHOXIANEPXGEH-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 233.22, ALogP 2.6, HBA 4, HBD 1, PSA 51.8, QED 0.76
Compound (SMILES): Cc1ccc2[nH]c(=S)n(-c3cccnc3)c(=O)c2c1
InChIKey: XCOGKYCJJGUNMN-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 269.33, ALogP 2.75, HBA 4, HBD 1, PSA 50.68, QED 0.69
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)C2CCN(S(=O)(=O)N3CCCC3)CC2)CC1
InChIKey: MAVKBTCNIXSBFV-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 416.54, ALogP 0.78, HBA 5, HBD 1, PSA 99.26, QED 0.71
Compound (SMILES): NNc1nc(-c2ccccc2Cl)nc2ccccc12
InChIKey: MXFVFKSARKQTOV-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 270.72, ALogP 3.24, HBA 4, HBD 2, PSA 63.83, QED 0.55
Compound (SMILES): O=C(CCl)N1CCCC1c1ccc2c(c1)OCCO2
InChIKey: RIZYPZARPUANTD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 281.74, ALogP 2.36, HBA 3, HBD 0, PSA 38.77, QED 0.78
Compound (SMILES): Cc1ccc(CNC(=O)CSc2n[nH]c3c4ccccc4nc-3n2)cc1
InChIKey: YSVBXEVGGPXVIL-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 363.45, ALogP 3.17, HBA 5, HBD 2, PSA 83.56, QED 0.53
Compound (SMILES): COc1ccc(-c2nc(C#N)c(N3CCCCCC3)o2)cc1
InChIKey: DAAIJRXRTWDBNW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 297.36, ALogP 3.6, HBA 5, HBD 0, PSA 62.29, QED 0.87
Compound (SMILES): CC1Cc2ccccc2N1CC(=O)Nc1ccc2c(c1)OC(F)(F)O2
InChIKey: YQNWNKDUVZNWJQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 346.33, ALogP 3.4, HBA 4, HBD 1, PSA 50.8, QED 0.93
Compound (SMILES): O=C(NN1C(=O)c2ccccc2NC1c1c2ccccc2cc2ccccc12)c1ccc2c(c1)OCO2
InChIKey: FBTUROOZKKRBIG-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 487.52, ALogP 5.63, HBA 5, HBD 2, PSA 79.9, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)OCC(=O)N(CC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)s1
InChIKey: USXCXJARPUVGAH-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 470.55, ALogP 2.38, HBA 8, HBD 2, PSA 127.49, QED 0.49
Compound (SMILES): Nc1cnccc1C(=O)O
InChIKey: FYEQKMAVRYRMBL-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Concentration Response Confirmation Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2, Fluorescein Fluoroprobe. (Class of assay: confirmatory) [Related pubchem assays: 1469 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 138.13, ALogP 0.36, HBA 3, HBD 2, PSA 76.21, QED 0.59
Compound (SMILES): Cc1cc(Cl)nc(-c2ccccc2O)n1
InChIKey: SSJTVFAVNGBQDX-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 220.66, ALogP 2.81, HBA 3, HBD 1, PSA 46.01, QED 0.75
Compound (SMILES): O=C1CN(C(=O)COC(=O)CCSc2ccccc2Cl)c2ccccc2N1
InChIKey: GCAJMLMIHRWXGA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 404.88, ALogP 3.35, HBA 5, HBD 1, PSA 75.71, QED 0.59
Compound (SMILES): CCn1cc(CNC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c(C)n1
InChIKey: PNYUZWPJLLECRH-RMKNXTFCSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 314.35, ALogP 2.45, HBA 5, HBD 1, PSA 90.06, QED 0.5
Compound (SMILES): CCN1CCN(C(=O)c2cc(-c3cccnc3)nc3ccc(Br)cc23)CC1
InChIKey: BUTSRJQSONIAPO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 425.33, ALogP 3.84, HBA 4, HBD 0, PSA 49.33, QED 0.64
Compound (SMILES): CC(C)CNC(=O)/C=C/c1cccs1
InChIKey: XYMQNLHPNUPZEP-AATRIKPKSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 209.31, ALogP 2.53, HBA 2, HBD 1, PSA 29.1, QED 0.76
Compound (SMILES): CN(c1ccc(OCC(=O)OCC(=O)NCc2ccco2)cc1)S(=O)(=O)c1ccc2ccccc2c1
InChIKey: TVDUFWMNGGDEMT-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 508.55, ALogP 3.5, HBA 7, HBD 1, PSA 115.15, QED 0.33
Compound (SMILES): Cc1ccc2c(Cl)c(C)c(N3CCCC3)nc2n1
InChIKey: MDXZPDHOQIAVNF-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 261.76, ALogP 3.5, HBA 3, HBD 0, PSA 29.02, QED 0.79
Compound (SMILES): NS(=O)(=O)c1ccc(CCn2c(=S)[nH]c3ccc(F)cc3c2=O)cc1
InChIKey: MROMBAWHKDHYRM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 379.44, ALogP 2.09, HBA 5, HBD 2, PSA 97.95, QED 0.68
Compound (SMILES): S=C(c1ccc(-c2cc(Cl)ccc2Cl)o1)N1CCCCC1
InChIKey: MWMZGOSRVSQKAC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 340.28, ALogP 5.41, HBA 2, HBD 0, PSA 16.38, QED 0.68
Compound (SMILES): CCCn1c(-c2ccc(F)cc2)cnc1SCC(=O)O
InChIKey: UVWXNBIENIWIFI-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 294.35, ALogP 3.28, HBA 4, HBD 1, PSA 55.12, QED 0.83
Compound (SMILES): Cc1cc(=O)c2ccccc2n1CC(=O)NCc1ccccc1
InChIKey: COSNTQHLZOXHMJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 306.37, ALogP 2.63, HBA 3, HBD 1, PSA 51.1, QED 0.81
Compound (SMILES): OCc1cnc(SCc2ccccc2)n1Cc1ccccc1
InChIKey: UHPMDGFWHBXXMC-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 310.42, ALogP 3.72, HBA 4, HBD 1, PSA 38.05, QED 0.71
Compound (SMILES): O=C(Nc1ccccc1-c1nc2ccccc2s1)c1cccnc1Cl
InChIKey: SKWWQWGQUUXEHB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 365.85, ALogP 5.26, HBA 4, HBD 1, PSA 54.88, QED 0.5
Compound (SMILES): O=C(NCCOc1ccccc1-c1ccccc1)c1ccco1
InChIKey: XOWNJUKMTCPTEG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 307.35, ALogP 3.76, HBA 3, HBD 1, PSA 51.47, QED 0.71
Compound (SMILES): CN1CCN(C(=O)c2ccc(OCCOc3ccccc3)cc2)CC1
InChIKey: PQWKBPORVFIWIE-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 340.42, ALogP 2.53, HBA 4, HBD 0, PSA 42.01, QED 0.76
Compound (SMILES): COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)CCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: GQKARFNRWGAMTR-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 470.96, ALogP 3.77, HBA 6, HBD 2, PSA 86.9, QED 0.51
Compound (SMILES): CC(C)Oc1ccc(C2CCC(=O)NC2=O)cc1
InChIKey: HNXUFSCYMGRISB-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 247.29, ALogP 1.99, HBA 3, HBD 1, PSA 55.4, QED 0.83
Compound (SMILES): COCCCNC(=O)c1cn(C)c(=O)c2c1c1ccccc1n2C
InChIKey: NXCOSQGJEGSTLS-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 327.38, ALogP 1.8, HBA 5, HBD 1, PSA 65.26, QED 0.73
Compound (SMILES): Cl.O=C(NCC(c1ccc(F)cc1)N1CCOCC1)c1ccc(Br)o1
InChIKey: YSFCHIAXCGEKEF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 397.24, ALogP 2.98, HBA 4, HBD 1, PSA 54.71, QED 0.84
Compound (SMILES): CCCc1cc(O)nc(SCC(=O)N(C)Cc2ccccc2)n1
InChIKey: SAEPPAYSYHQGPT-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 331.44, ALogP 2.89, HBA 5, HBD 1, PSA 66.32, QED 0.62
Compound (SMILES): Cc1ccccc1C(=O)N1CCN(c2ncccn2)CC1
InChIKey: FOTLLXSTHMRWCE-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 282.35, ALogP 1.75, HBA 4, HBD 0, PSA 49.33, QED 0.84
Compound (SMILES): CC1=C(C(=O)OCC2CCCO2)C(c2ccsc2)C2=C(O)CCCC2=N1
InChIKey: JLKRBWJEVMIQHP-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 373.47, ALogP 4.28, HBA 6, HBD 1, PSA 68.12, QED 0.8
Compound (SMILES): COc1ccc(N(C(C)=O)c2nc3ccccc3[nH]2)cc1
InChIKey: OXXHSRLOJJBGCQ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 281.32, ALogP 3.26, HBA 3, HBD 1, PSA 58.22, QED 0.8
Compound (SMILES): COc1ccccc1N1CCN(CCCCOc2ccc(F)cc2)CC1.Cl
InChIKey: KJVSMSZEPBUUQG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 358.46, ALogP 3.82, HBA 4, HBD 0, PSA 24.94, QED 0.67
Compound (SMILES): O=C(c1cc(COc2ccc(F)cc2Cl)on1)N1C[C@H]2C[C@H]3C[C@@H](C2)C[C@H]1C3
InChIKey: CDVWIDRJWYHNOE-NAMSHAPFSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 404.87, ALogP 4.7, HBA 4, HBD 0, PSA 55.57, QED 0.74
Compound (SMILES): Cc1ccc(C=Nn2c(S)nnc2-c2ccncc2)cc1
InChIKey: SNBBGQVXDNUNDG-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: Confirmation of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1209, AID1220, AID1545, AID1553, AID1574, AID1620]
Measurement: IC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 295.37, ALogP 2.82, HBA 6, HBD 1, PSA 55.96, QED 0.6
Compound (SMILES): CC(C)C(=O)NC(=S)Nc1ccccc1C(=O)NC1CCCCC1
InChIKey: ADPHIBZAUMJCQR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 347.48, ALogP 3.22, HBA 3, HBD 3, PSA 70.23, QED 0.73
Compound (SMILES): C=CCn1cnc2c(c1=O)c1nc3ccccc3nc1n2Cc1ccccc1
InChIKey: OZJNKDSTJLXAQD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 367.41, ALogP 3.53, HBA 6, HBD 0, PSA 65.6, QED 0.46
Compound (SMILES): CCn1c(SCC(=O)N2CCCC2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: CHKILWOFKTXWHO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 351.43, ALogP 0.17, HBA 8, HBD 0, PSA 82.13, QED 0.73
Compound (SMILES): COCCn1c(=O)[nH]c(=O)c2cc(C(=O)c3cc(Cl)ccc3O)cnc21
InChIKey: CXPJMSNEIJNISY-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 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 375.77, ALogP 1.32, HBA 7, HBD 2, PSA 114.28, QED 0.65
Compound (SMILES): CC1CCN(c2ccc(NC(=O)c3ccccc3[N+](=O)[O-])cc2)CC1
InChIKey: ZSHWQFZZKQDZFV-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 339.4, ALogP 4.08, HBA 4, HBD 1, PSA 75.48, QED 0.67
Compound (SMILES): Cc1[nH]c2ccc(F)cc2c1CCN(Cc1cccnc1)C(S)=Nc1ccccc1
InChIKey: ZGDSZWKCPJYSGM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 418.54, ALogP 5.67, HBA 2, HBD 2, PSA 44.28, QED 0.24
Compound (SMILES): O=C(CSc1nc2ccc[nH]c-2n1)NCCc1ccccc1
InChIKey: IFHAUPSQDLXLPH-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 312.4, ALogP 2.36, HBA 4, HBD 2, PSA 70.67, QED 0.69
Compound (SMILES): O=C(Cc1cccs1)Nc1ccc(F)c(F)c1
InChIKey: YKLMMBMCBSYKMD-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 253.27, ALogP 3.21, HBA 2, HBD 1, PSA 29.1, QED 0.89
Compound (SMILES): Cc1cccc(OCCCC(=O)Nc2nccs2)c1
InChIKey: MPSKYDDJVYUQBI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 276.36, ALogP 3.25, HBA 4, HBD 1, PSA 51.22, QED 0.82
Compound (SMILES): Nc1nn(S(=O)(=O)c2cccc3nsnc23)cc1-c1ccc(Br)cc1
InChIKey: PXAYXBXKTRFUTI-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase BAP1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92560
Assay: PUBCHEM_BIOASSAY: BAP1 Enzyme inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 436 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 436.32, ALogP 3.14, HBA 8, HBD 1, PSA 103.76, QED 0.53
Compound (SMILES): Cc1cccc(N2C(=O)C3CCC(c4ccccc4)CC3C2=O)c1
InChIKey: HGMFBLPKHROMTQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 319.4, ALogP 4.07, HBA 2, HBD 0, PSA 37.38, QED 0.78
Compound (SMILES): O=C(O)CC(SCc1ccc(C(=O)O)o1)C(=O)O
InChIKey: LJSUXXALKUGQCR-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 274.25, ALogP 1.14, HBA 5, HBD 3, PSA 125.04, QED 0.68
Compound (SMILES): O=C(COC(=O)C1CCC(=O)N1)Nc1ccccc1Br
InChIKey: HLWVOTUEYNPSJS-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 341.16, ALogP 1.21, HBA 4, HBD 2, PSA 84.5, QED 0.81
Compound (SMILES): Cc1nnc(SCc2ccccc2)n(N)c1=O
InChIKey: XHLVKJHBNALSPP-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 248.31, ALogP 0.95, HBA 6, HBD 1, PSA 73.8, QED 0.65
Compound (SMILES): CCOC(=O)c1c(C)c(C(=O)Nc2ccc3c(c2)OCO3)c(C)n1C
InChIKey: RYEIRBYZHNXPLA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 344.37, ALogP 2.8, HBA 6, HBD 1, PSA 78.79, QED 0.86
Compound (SMILES): COc1ccc(NC(=NC(C)=O)Nc2nc(C)cc(C)n2)cc1OC
InChIKey: XYJUFVCERONGDQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 343.39, ALogP 2.54, HBA 5, HBD 2, PSA 97.73, QED 0.65
Compound (SMILES): CSC(=Nc1ccc(Br)cc1F)NS(=O)(=O)c1cccs1
InChIKey: JJTHFOQZYMDMGA-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 409.33, ALogP 3.98, HBA 5, HBD 1, PSA 58.53, QED 0.62
Compound (SMILES): CC1CCc2cc(F)ccc2N1C(=O)CSc1nnc2c3ccccc3n(C)c2n1
InChIKey: ITTOLLNSVZXGBU-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 421.5, ALogP 4.12, HBA 6, HBD 0, PSA 63.91, QED 0.47
Compound (SMILES): CN1CCN(C(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccccc2)CC1
InChIKey: XKENWMPKJPNQFC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 407.92, ALogP 2.31, HBA 4, HBD 0, PSA 60.93, QED 0.76
Compound (SMILES): Cc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)cc1
InChIKey: RWRQWTZRYNGRPB-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 444.58, ALogP 2.76, HBA 6, HBD 1, PSA 92.26, QED 0.63
Compound (SMILES): O=C(CSc1ccccn1)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: VLVJYKFKSAAYMD-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 323.76, ALogP 3.37, HBA 5, HBD 1, PSA 85.13, QED 0.52
Compound (SMILES): COc1ccc(C(=O)NCc2nnc(SCC(=O)c3ccccc3)n2C)cc1
InChIKey: YPONJEFMQDLADB-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 396.47, ALogP 2.73, HBA 7, HBD 1, PSA 86.11, QED 0.47
Compound (SMILES): O=C(NN=C(S)NCc1ccccc1)c1cccc([N+](=O)[O-])c1
InChIKey: NWNIWZVRAFECSZ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 330.37, ALogP 2.32, HBA 4, HBD 3, PSA 96.63, QED 0.26
Compound (SMILES): CCNS(=O)(=O)c1c(C)cc(N2CCCC2=O)cc1C
InChIKey: PDRRTMPRWCTWAL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 296.39, ALogP 1.73, HBA 3, HBD 1, PSA 66.48, QED 0.92