lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1ccc2nc(O)c(CN(Cc3ccco3)S(=O)(=O)c3ccc4c(c3)OCCO4)cc2c1
InChIKey: GHCDJJAKWUQXOS-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 480.54, ALogP 4.26, HBA 7, HBD 1, PSA 102.1, QED 0.42
Compound (SMILES): Cc1ccc(NC2=NC(=O)/C(=C\c3cccs3)S2)cc1C
InChIKey: BDJBMVCZLQHUDS-NTEUORMPSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 314.44, ALogP 4.45, HBA 4, HBD 1, PSA 41.46, QED 0.83
Compound (SMILES): COc1ccc(C(=O)N2CCN(c3nc4c(OC)cccc4s3)CC2)cc1OC
InChIKey: WPKGUDCVZDWWSK-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 413.5, ALogP 3.28, HBA 7, HBD 0, PSA 64.13, QED 0.64
Compound (SMILES): Cc1ccc(NC=C(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)c(C)c1
InChIKey: LQMQKMOKTNVKIH-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 427.55, ALogP 4.46, HBA 5, HBD 1, PSA 80.31, QED 0.63
Compound (SMILES): CC(C)OC(=O)c1c(NC(=O)C2c3ccccc3Oc3ccccc32)sc2c1CCCC2
InChIKey: LXHBQUNDQUMPMG-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 447.56, ALogP 6.07, HBA 5, HBD 1, PSA 64.63, QED 0.49
Compound (SMILES): O=C(C1CCC1)N1CCc2cc(S(=O)(=O)NCc3ccc(F)cc3)ccc21
InChIKey: YDDXBFSFZMLLPM-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 388.46, ALogP 2.99, HBA 3, HBD 1, PSA 66.48, QED 0.86
Compound (SMILES): O=C(COc1ccccc1)OC(C(=O)c1ccccc1)c1ccccc1
InChIKey: NYLMZJJRTNVOAI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 346.38, ALogP 4.23, HBA 4, HBD 0, PSA 52.6, QED 0.47
Compound (SMILES): COc1c(F)c(F)c(C(=O)Nc2ccc(NC(=O)Cc3ccccc3)cc2)c(F)c1F
InChIKey: DPDJLPVGOJILDZ-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 432.37, ALogP 4.69, HBA 3, HBD 2, PSA 67.43, QED 0.44
Compound (SMILES): FC(F)(F)c1ccccc1CN1CCN(Cc2ccccc2)CC1
InChIKey: KQEROGTWFRPRET-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 334.38, ALogP 4.02, HBA 2, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): O=C(Nc1cccc(F)c1)N1CCCC2(CCN(S(=O)(=O)c3ccccc3)CC2)C1
InChIKey: VWYPLNZKMAOVGZ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 431.53, ALogP 3.92, HBA 3, HBD 1, PSA 69.72, QED 0.8
Compound (SMILES): CN(C)CCOc1ccc(C(C)(C)c2ccccc2)cc1.O=C(O)C(=O)O
InChIKey: ITKCVPXEYXWYSO-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 283.42, ALogP 3.95, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): CCNc1ccc(S(=O)(=O)N(C)C)cc1NCC(=O)Nc1ccc(Br)cc1F
InChIKey: ASPUFLUJCWPKDU-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 473.37, ALogP 3.32, HBA 5, HBD 3, PSA 90.54, QED 0.55
Compound (SMILES): Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)N3CCC(C)CC3)s2)c1
InChIKey: YXNKTPBYQSWMJO-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 380.5, ALogP 2.52, HBA 6, HBD 1, PSA 92.26, QED 0.82
Compound (SMILES): CC(=O)Nc1ccccc1OCC(=O)c1cc(C)n(Cc2cccs2)c1C
InChIKey: JXHFEOAFQXPYIJ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: Luminescence-based dose response biochemical high throughput screening assay for inhibitors of the Heat Shock Protein 90 (HSP90). (Class of assay: confirmatory) [Related pubchem assays: 1831 (Summary AID.), 1846 (Confirmation screen.), 1789 (Primary screen.)]
Measurement: IC50 = 105.94 nM (pChEMBL 6.96999979019165)
Descriptors: MW 382.49, ALogP 4.43, HBA 5, HBD 1, PSA 60.33, QED 0.61
Compound (SMILES): Cc1ccoc1C(=O)Nc1cccc2ccccc12
InChIKey: WJXARCAHTFCSIW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 251.29, ALogP 3.99, HBA 2, HBD 1, PSA 42.24, QED 0.75
Compound (SMILES): CCN(CCCNC(=O)c1ccc(Sc2ccc(F)cc2)c(NC(C)=O)c1)c1ccccc1
InChIKey: UMYNURCKONWGQZ-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 465.59, ALogP 5.58, HBA 4, HBD 2, PSA 61.44, QED 0.38
Compound (SMILES): CCCc1ccc(OCc2ccc(C(=O)O)o2)c(OC)c1
InChIKey: WUEXFFLXCQDFAA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 290.32, ALogP 3.52, HBA 4, HBD 1, PSA 68.9, QED 0.84
Compound (SMILES): CCOc1cc(CNCC(C)C)c(Cl)cc1OCC(=O)Nc1ccccc1
InChIKey: WUDZSJPQQPDYJF-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 390.91, ALogP 4.5, HBA 4, HBD 2, PSA 59.59, QED 0.63
Compound (SMILES): CN(CC(=O)Nc1ccccc1Cl)C(=O)Cn1cnc2ccccc2c1=O
InChIKey: REAUEMYMGMWENB-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 384.82, ALogP 2.15, HBA 5, HBD 1, PSA 84.3, QED 0.73
Compound (SMILES): CCOC(=O)c1ccc(Nc2ncnc3c2cnn3-c2cccc(Cl)c2)cc1
InChIKey: RDZNBTXCPGUFAX-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 393.83, ALogP 4.39, HBA 7, HBD 1, PSA 81.93, QED 0.51
Compound (SMILES): ON1C(c2ccc(Cl)cc2Cl)N(O)[C@H]2CCCC[C@H]21
InChIKey: GBTQIQHSKGDVDJ-FUNVUKJBSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1966, AID2569]
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 303.19, ALogP 3.7, HBA 4, HBD 2, PSA 46.94, QED 0.83
Compound (SMILES): CCc1c(C)sc2c1CCN(C(=O)Nc1cc(Cl)c(OC)cc1OC)C2c1ccccc1
InChIKey: SVEVWPCEFWYUCD-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 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 471.02, ALogP 6.47, HBA 4, HBD 1, PSA 50.8, QED 0.46
Compound (SMILES): Cc1ccc(CN(CC(=O)NC2CCCC2)C(=O)CSc2nnc(COc3ccccc3)o2)cc1
InChIKey: DOMCALUURUWDEG-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 494.62, ALogP 4.14, HBA 7, HBD 1, PSA 97.56, QED 0.4
Compound (SMILES): COc1cccc(CN2C(=O)Nc3ccccc3C(=O)N2C(C)(C)C)c1
InChIKey: ZNLBTOKAAGZOIO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 353.42, ALogP 3.9, HBA 3, HBD 1, PSA 61.88, QED 0.91
Compound (SMILES): CSc1cccc(NS(=O)(=O)c2ccccc2)c1
InChIKey: JMAARJRIKOOOJR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 279.39, ALogP 3.21, HBA 3, HBD 1, PSA 46.17, QED 0.87
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)NCc3ccco3)CC2)cc1C
InChIKey: NHMATGWBGYOJTE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 434.51, ALogP 2.16, HBA 6, HBD 1, PSA 105.92, QED 0.67
Compound (SMILES): CCn1c(=O)c(C(=O)NC(C)C)c(O)c2ccccc21
InChIKey: QCCDJZPBXSCJHT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 274.32, ALogP 1.87, HBA 4, HBD 2, PSA 71.33, QED 0.9
Compound (SMILES): Cc1noc(C)c1C(=O)NCc1ccccc1F
InChIKey: XLJWBGNYEUPXCN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 248.26, ALogP 2.36, HBA 3, HBD 1, PSA 55.13, QED 0.91
Compound (SMILES): CC1CN(C(S)=NC2CCCC2)CC(C)O1
InChIKey: LMNVDVKUVUJRGO-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 242.39, ALogP 2.32, HBA 2, HBD 1, PSA 24.83, QED 0.43
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1NC(=O)C1(c2ccccc2)CCOCC1
InChIKey: XQEQCFRVSZIAPH-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 356.38, ALogP 3.29, HBA 5, HBD 1, PSA 90.7, QED 0.66
Compound (SMILES): COc1ccc(OC)c(NC(S)=NN2CCN(C)CC2)c1
InChIKey: OBOJZGJDVLBJDU-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 310.42, ALogP 1.56, HBA 5, HBD 2, PSA 49.33, QED 0.5
Compound (SMILES): N#Cc1ccc(NC(=O)CSc2nc3nc(O)cc(O)c3s2)cc1
InChIKey: MULSSYSQDSQBHV-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 358.4, ALogP 2.7, HBA 8, HBD 3, PSA 119.13, QED 0.61
Compound (SMILES): Cc1nc(NC(=O)COC(=O)CCS(=O)(=O)c2ccccc2Cl)c(Cl)cc1Cl
InChIKey: IBLMEHPVYDRQPE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 465.74, ALogP 3.7, HBA 6, HBD 1, PSA 102.43, QED 0.63
Compound (SMILES): O=C(CS(=O)(=O)Cc1ccccc1)NCc1ccc2c(c1)OCO2
InChIKey: MLGPBFKZKLFUOL-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 347.39, ALogP 1.65, HBA 5, HBD 1, PSA 81.7, QED 0.86
Compound (SMILES): Cc1ccc(-c2nc(CSc3nc4ccccc4c(=O)n3C)cs2)cc1
InChIKey: ZQTMCYHTYQZXQR-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 379.51, ALogP 4.66, HBA 6, HBD 0, PSA 47.78, QED 0.38
Compound (SMILES): CN(CC(=O)Nc1cccc(F)c1)CC(=O)Nc1cccc([N+](=O)[O-])c1
InChIKey: QQTDZEPCLZYBES-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 360.35, ALogP 2.24, HBA 5, HBD 2, PSA 104.58, QED 0.58
Compound (SMILES): O=C(COC(=O)c1cnccn1)c1ccc([N+](=O)[O-])cc1
InChIKey: PBQUIDJSFRZGHZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 287.23, ALogP 1.42, HBA 7, HBD 0, PSA 112.29, QED 0.35
Compound (SMILES): Cc1nnc(SCc2ccccc2)n1N
InChIKey: DKIWOMYRUZFBCU-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 220.3, ALogP 1.59, HBA 5, HBD 1, PSA 56.73, QED 0.63
Compound (SMILES): CC(=O)N1c2ccc(S(=O)(=O)N3CCCCCC3)cc2CC1C(=O)NCc1ccccc1F
InChIKey: VSLBYQITMDRGSC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 473.57, ALogP 2.98, HBA 4, HBD 1, PSA 86.79, QED 0.72
Compound (SMILES): Cc1ccccc1NC(=O)C1C2/C=C\CCCCC21
InChIKey: RNYCSAMRETXICK-WTKPLQERSA-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 255.36, ALogP 3.93, HBA 1, HBD 1, PSA 29.1, QED 0.8
Compound (SMILES): NC(S)=NC=C1C(=O)NC(=O)NC1=O
InChIKey: FVQQNJKFOMSMDF-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 214.21, ALogP -1.52, HBA 4, HBD 4, PSA 113.65, QED 0.14
Compound (SMILES): Cc1ccc(C(=O)CSc2cc(C)nc(O)n2)cc1
InChIKey: AZOWITBRVMGBSB-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 274.35, ALogP 2.77, HBA 5, HBD 1, PSA 63.08, QED 0.53
Compound (SMILES): CSc1nc2cc(Cl)ccc2s1
InChIKey: YINRVZUJQJFNES-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 215.73, ALogP 3.67, HBA 3, HBD 0, PSA 12.89, QED 0.67
Compound (SMILES): O=C1CC(NCC2CCCO2)C(=O)N1c1ccc(F)cc1
InChIKey: JWUKCIQEXQYHGG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 292.31, ALogP 1.23, HBA 4, HBD 1, PSA 58.64, QED 0.85
Compound (SMILES): CCCCC1C(=O)CC[C@H]2[C@@H]1CC(=O)[C@@H]2C/C=C\CCCC(=O)O
InChIKey: CGCZPIJMGKLVTQ-PAJBVNRRSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 334.46, ALogP 4.18, HBA 3, HBD 1, PSA 71.44, QED 0.51
Compound (SMILES): CCOc1ccc(NC(=O)CSc2nnc(NC(=O)Nc3ccccc3)s2)cc1
InChIKey: WZJZLWOTJQWADB-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 429.53, ALogP 4.31, HBA 7, HBD 3, PSA 105.24, QED 0.36
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cc3ccc(OC)cc3nc2O)CC2COCCO2)cc1
InChIKey: IZAZPLRAWSHEBB-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 474.54, ALogP 2.56, HBA 8, HBD 1, PSA 107.42, QED 0.53
Compound (SMILES): Oc1nc2ccccc2nc1-c1cccs1
InChIKey: PWIKCZVHLJFOFW-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 228.28, ALogP 3.06, HBA 4, HBD 1, PSA 46.01, QED 0.7
Compound (SMILES): CN(Cc1ccccc1)C(=O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: RMPUCWLQCSXYGC-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 413.57, ALogP 4.05, HBA 3, HBD 0, PSA 26.79, QED 0.58
Compound (SMILES): COc1ccc(-c2nc(C(=O)Nc3cccc(C(C)=O)c3)nn2-c2ccc(Cl)cc2)cc1
InChIKey: SFRVFQUOIAHVPE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 446.89, ALogP 5.05, HBA 6, HBD 1, PSA 86.11, QED 0.42
Compound (SMILES): Cc1cccc(N(CC(=O)NC2CCCCC2)C(=O)c2c(C)noc2C)c1
InChIKey: ADZIAUDIWJCIHL-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 369.47, ALogP 3.7, HBA 4, HBD 1, PSA 75.44, QED 0.87
Compound (SMILES): CN(CCN1CCc2ccccc2C1)Cc1nc(-c2ccc3c(c2)OCO3)no1
InChIKey: MWIUWZFSIZWENG-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 392.46, ALogP 2.96, HBA 7, HBD 0, PSA 63.86, QED 0.64
Compound (SMILES): Cc1ccc(S(=O)(=O)CCSc2nnc(O)n2-c2ccccc2)cc1
InChIKey: BBPXYNHLNHVKTL-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 375.48, ALogP 2.85, HBA 7, HBD 1, PSA 85.08, QED 0.67
Compound (SMILES): COc1ccccc1N=C(S)N(CCCN1CCOCC1)Cc1cn(C)c2ccccc12
InChIKey: QPXLVBYIKHAFPH-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 452.62, ALogP 4.33, HBA 5, HBD 1, PSA 42.23, QED 0.31
Compound (SMILES): N#CCCn1cc(C(=O)Nc2ccccc2Br)c(-c2cc3ccccc3o2)n1
InChIKey: OSMHXMASHJDOCM-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 435.28, ALogP 5.22, HBA 5, HBD 1, PSA 83.85, QED 0.47
Compound (SMILES): CC(C)Oc1ccc(C(=O)NC(=S)Nc2ccc(CN3CCOCC3)cc2)cc1
InChIKey: SKHAIXPSYXZISY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 413.54, ALogP 3.43, HBA 5, HBD 2, PSA 62.83, QED 0.71
Compound (SMILES): O=c1c(-c2ccccc2)nc2cnc(N3CCOCC3)nc2n1C1CC1
InChIKey: PUSWXRFYDVIWLZ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 349.39, ALogP 2.02, HBA 7, HBD 0, PSA 73.14, QED 0.72
Compound (SMILES): COc1ccc2sc(N(Cc3cccnc3)C(=O)C3COc4ccccc4O3)nc2c1
InChIKey: ZPKBFECDTWNDDG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 433.49, ALogP 4.07, HBA 7, HBD 0, PSA 73.78, QED 0.47
Compound (SMILES): O=C(NCc1ccncc1)c1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: RGLVKXHAZSCKMP-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 367.43, ALogP 2.81, HBA 4, HBD 2, PSA 88.16, QED 0.7
Compound (SMILES): Cc1ccc(N/C=C2/C(=O)N(c3nccs3)C(=O)c3ccccc32)cc1
InChIKey: NVVDLCTTXINMPE-SFQUDFHCSA-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 361.43, ALogP 4.09, HBA 5, HBD 1, PSA 62.3, QED 0.56
Compound (SMILES): CCc1cccc(OCCCCNCCOC)c1
InChIKey: URWNBMHARSDPQU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 251.37, ALogP 2.64, HBA 3, HBD 1, PSA 30.49, QED 0.65
Compound (SMILES): O=C1CC(c2ccco2)c2ccc3ccccc3c2N1
InChIKey: FDYILVGULSDTRL-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 263.3, ALogP 3.91, HBA 2, HBD 1, PSA 42.24, QED 0.72
Compound (SMILES): CCN1CCN(Cc2c(C)nc3ccc(C(=O)OC)cc3c2O)CC1
InChIKey: SKFAFCCGZRAZLR-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 343.43, ALogP 2.17, HBA 6, HBD 1, PSA 65.9, QED 0.86
Compound (SMILES): C[C@@]1(C(NC(=O)Cc2ccccc2)c2ccc(-c3ccccc3)cc2)C[C@H]1C1CCCCC1
InChIKey: YMXJUBYHIDHEPY-GZVOXYEFSA-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 437.63, ALogP 7.36, HBA 1, HBD 1, PSA 29.1, QED 0.41
Compound (SMILES): COC(=O)Nc1ccc(OCC(=O)N2CCOCC2)cc1
InChIKey: SAWAPSYINMPERO-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 294.31, ALogP 1.1, HBA 5, HBD 1, PSA 77.1, QED 0.9
Compound (SMILES): COc1cc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c([N+](=O)[O-])cc1OC
InChIKey: QKNSBHUUQTXINE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 429.43, ALogP 2.3, HBA 8, HBD 0, PSA 103.61, QED 0.51
Compound (SMILES): CCOC(=O)c1sc(-c2cccs2)nc1C
InChIKey: NRTAQEAHFFIBFX-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 253.35, ALogP 3.36, HBA 5, HBD 0, PSA 39.19, QED 0.79
Compound (SMILES): COC(=O)c1ccc(Cn2c(SCc3cccc(C)c3)nc3ccncc32)cc1
InChIKey: UHCJZDUANXXDGS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 403.51, ALogP 4.87, HBA 6, HBD 0, PSA 57.01, QED 0.34
Compound (SMILES): CCCCCCNC(=O)Cc1ccc(Br)cc1
InChIKey: PRKPYKAUKGVBSK-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 298.22, ALogP 3.69, HBA 1, HBD 1, PSA 29.1, QED 0.76
Compound (SMILES): O=C(COC(=O)c1cc([N+](=O)[O-])ccc1NCCO)Nc1cccc(S(=O)(=O)N2CCCC2)c1
InChIKey: JFEQQYAKJGJVBA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 492.51, ALogP 1.58, HBA 9, HBD 3, PSA 168.18, QED 0.25
Compound (SMILES): O=[N+]([O-])c1ccccc1CN1CCN(c2ncccn2)CC1
InChIKey: QXHQZPDDDQUEJH-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 299.33, ALogP 1.71, HBA 6, HBD 0, PSA 75.4, QED 0.63
Compound (SMILES): O=C(CSc1nnc2ccccn12)NNC(=O)c1ccccc1
InChIKey: YISALNQNUARXJT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 327.37, ALogP 1.28, HBA 6, HBD 2, PSA 88.39, QED 0.56
Compound (SMILES): C=CCn1c(S)nnc1-c1csc(-c2ccc(OC)c(OC)c2)n1
InChIKey: IUEULVSCJUDJBL-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 360.46, ALogP 3.56, HBA 8, HBD 1, PSA 62.06, QED 0.54
Compound (SMILES): C[C@]12Cc3cn4c(nc3C=C1CC[C@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)C#N)nc1ccccc14
InChIKey: CURMZJGVCAQSTD-BSDLKKSUSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 438.58, ALogP 5.32, HBA 5, HBD 1, PSA 74.21, QED 0.48
Compound (SMILES): Cc1cc(S(=O)(=O)N2CCCc3ccccc32)ccc1-n1cnnn1
InChIKey: TYQWFEAZOXWGQD-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 355.42, ALogP 2.11, HBA 6, HBD 0, PSA 80.98, QED 0.72
Compound (SMILES): Cc1csc(NC(=O)C2C3C=CC(C3)C2C(=O)O)n1
InChIKey: XLLDXOLFVJYPTO-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 278.33, ALogP 1.91, HBA 4, HBD 2, PSA 79.29, QED 0.83
Compound (SMILES): C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)c3ccncc3)ccc2O[C@@H]1CN(C)C(=O)Nc1ccccc1
InChIKey: MEZZBUMUMNEOHJ-XMERXJNXSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 531.61, ALogP 3.72, HBA 6, HBD 3, PSA 124.1, QED 0.43
Compound (SMILES): c1ccc(-c2csc3ncnc(N4CCN(Cc5ccc6c(c5)OCO6)CC4)c23)cc1
InChIKey: FXRGSKPWJYIIFS-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 430.53, ALogP 4.41, HBA 7, HBD 0, PSA 50.72, QED 0.48
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)Nc1cccc(Br)c1
InChIKey: ZPAOSVFVXVFRTD-LBPRGKRZSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 343.22, ALogP 3.16, HBA 3, HBD 2, PSA 67.43, QED 0.81
Compound (SMILES): COc1cc(-c2ccc3ncnc(NCc4cccs4)c3c2)cc(OC)c1OC
InChIKey: CNYHEXAOFUQHEK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of Dyrk1A kinase using ATP as substrate by 33P radiolabeled kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.5, ALogP 5, HBA 7, HBD 1, PSA 65.5, QED 0.47
Compound (SMILES): COc1cc(C)nc(N2CCCC(C(=O)Nc3cc(Cl)ccc3OC)C2)n1
InChIKey: FOGPAQFMJPPYQP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 390.87, ALogP 3.31, HBA 6, HBD 1, PSA 76.58, QED 0.84
Compound (SMILES): CCOC(=O)CSc1nc2c(sc(=S)n2CCc2ccccc2)c(=O)n1Cc1ccco1
InChIKey: SOIVUTUOYXGQSS-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 487.63, ALogP 4.53, HBA 10, HBD 0, PSA 79.26, QED 0.15
Compound (SMILES): COc1ccc(N2CCN(CC(=O)Nc3ncc(C)s3)CC2)cc1
InChIKey: VMGMAZRKBULOTR-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 346.46, ALogP 2.22, HBA 6, HBD 1, PSA 57.7, QED 0.9
Compound (SMILES): Nc1nc(NCCCN2CCOCC2)nc(Nc2ccccc2)c1[N+](=O)[O-]
InChIKey: ACTDTODJLAEZGJ-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 373.42, ALogP 1.84, HBA 9, HBD 3, PSA 131.47, QED 0.36
Compound (SMILES): O=c1c2c3nc4ccccc4nc3n(-c3ccc4c(c3)OCCO4)c2ncn1CC1CCCO1
InChIKey: KEGPBQFFDMNGBD-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 455.47, ALogP 3.23, HBA 9, HBD 0, PSA 93.29, QED 0.41
Compound (SMILES): CCOCCCNC(=O)c1cc(=O)n(Cc2cccc(C)c2)c2ccccc12
InChIKey: WNEDZEIDKCXBNZ-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 378.47, ALogP 3.51, HBA 4, HBD 1, PSA 60.33, QED 0.61