lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccc(/C=N/NC(=O)c2c(C)n(C)c3ccc(OC)cc23)cc1
InChIKey: FLCFDRASWJPVHY-LPYMAVHISA-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 365.43, ALogP 3.66, HBA 5, HBD 1, PSA 64.85, QED 0.54
Compound (SMILES): CC1=C(C#N)C(/C=N/OCc2ccc(Cl)cc2)CC(=O)N1
InChIKey: SOGBADBYQLNDFU-QGMBQPNBSA-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 303.75, ALogP 2.78, HBA 4, HBD 1, PSA 74.48, QED 0.69
Compound (SMILES): Cn1ccs/c1=N\C(=O)c1ccc(CS(C)(=O)=O)cc1
InChIKey: TUVDINLHILNMSK-YPKPFQOOSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 310.4, ALogP 1.37, HBA 5, HBD 0, PSA 68.5, QED 0.86
Compound (SMILES): Oc1cccc(/C=N/NP(=S)(c2ccccc2)c2ccccc2)c1
InChIKey: PKYOUOOBZODGNR-HMMYKYKNSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 352.4, ALogP 3.36, HBA 3, HBD 2, PSA 44.62, QED 0.42
Compound (SMILES): CC(C)(C)c1nn2cnnc2n(/N=C/c2ccccc2)c1=O
InChIKey: MAMKTMSXVWCTJR-RQZCQDPDSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 296.33, ALogP 1.47, HBA 7, HBD 0, PSA 77.44, QED 0.67
Compound (SMILES): Fc1ccccc1COc1ccccc1/C=N/Nc1nc(N2CCCC2)nc(N2CCCC2)n1
InChIKey: IGDJAXUAZCYLBC-WPWMEQJKSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 461.55, ALogP 4.24, HBA 8, HBD 1, PSA 78.77, QED 0.4
Compound (SMILES): CCOC(=O)c1cc(CC)sc1NC=C1C(=O)CCCC1=O
InChIKey: KMKOBFDFMGVYKT-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 321.4, ALogP 3.11, HBA 6, HBD 1, PSA 72.47, QED 0.51
Compound (SMILES): O=C(N/N=C/c1cccs1)c1cc(-c2ccc(Cl)s2)n[nH]1
InChIKey: HXAXVVSEVURBOE-VIZOYTHASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 336.83, ALogP 3.62, HBA 5, HBD 2, PSA 70.14, QED 0.56
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2c(C)n(C)c3ccccc23)[nH]n1
InChIKey: XMGDASBBJDINJW-RQZCQDPDSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 295.35, ALogP 2.28, HBA 4, HBD 2, PSA 75.07, QED 0.57
Compound (SMILES): Cc1nn(-c2ccccc2)c(Cl)c1/C=N/NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1
InChIKey: RNVUESYUAFPNNN-ZVHZXABRSA-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 500.01, ALogP 4.46, HBA 7, HBD 2, PSA 105.45, QED 0.29
Compound (SMILES): CCOc1ccc(S(=O)(=O)N/N=C(\C)C2CCCCC2)cc1
InChIKey: GNVRGWBADJHLFA-GHRIWEEISA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 324.45, ALogP 3.32, HBA 4, HBD 1, PSA 67.76, QED 0.64
Compound (SMILES): COCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)sc2cc(OC)ccc21
InChIKey: XWBQBLOYMZISNA-DQSJHHFOSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 537.66, ALogP 3.85, HBA 7, HBD 0, PSA 90.2, QED 0.36
Compound (SMILES): CCOc1ncccc1C(=O)/N=C1\SCCN1C(=O)c1cccnc1OCC
InChIKey: LQFNVWVDOAMTNQ-QOCHGBHMSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 400.46, ALogP 2.66, HBA 7, HBD 0, PSA 93.98, QED 0.74
Compound (SMILES): Cc1nn(-c2ccccc2)c(N2CCCCC2)c1/C=N/O
InChIKey: AHEKVNKLJMHRES-SFQUDFHCSA-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 284.36, ALogP 2.98, HBA 5, HBD 1, PSA 53.65, QED 0.54
Compound (SMILES): CO/N=C1\CCn2c1c(C)c1ccccc12
InChIKey: IRGVJWIBIHUWIZ-SDNWHVSQSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 214.27, ALogP 2.7, HBA 3, HBD 0, PSA 26.52, QED 0.67
Compound (SMILES): COc1ccc(OCC(=O)N/N=C2\CCc3ccccc32)cc1
InChIKey: ZQLZSDDDVCYGEC-HTXNQAPBSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 310.35, ALogP 2.54, HBA 4, HBD 1, PSA 59.92, QED 0.86
Compound (SMILES): CC(C)(C)NCC(=O)N/N=C/c1ccc(OCc2ccccc2)cc1
InChIKey: NJHGUVUHFJNQAG-LPYMAVHISA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 339.44, ALogP 3.1, HBA 4, HBD 2, PSA 62.72, QED 0.6
Compound (SMILES): C=CCOc1ccc(Br)cc1/C=N/O
InChIKey: QUXREYUICQSXSX-KPKJPENVSA-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 256.1, ALogP 2.82, HBA 3, HBD 1, PSA 41.82, QED 0.39
Compound (SMILES): O=C(O)CN1C(=O)CS/C1=N\n1cnnc1
InChIKey: ZBHPLZHLBZHZAS-YFHOEESVSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 241.23, ALogP -0.94, HBA 7, HBD 1, PSA 100.68, QED 0.73
Compound (SMILES): CCCCO/C(O)=C1\C(C)=Nc2ncnn2C1c1cccc(OC)c1OC
InChIKey: HTCOARATKMNLEY-OBGWFSINSA-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 372.43, ALogP 3.58, HBA 8, HBD 1, PSA 90.99, QED 0.59
Compound (SMILES): Cc1nn(C)cc1/C=N\NC(=O)c1csc2ccccc12
InChIKey: SZKSXKNFVVZBLN-APSNUPSMSA-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 298.37, ALogP 2.71, HBA 5, HBD 1, PSA 59.28, QED 0.6
Compound (SMILES): COCCNC(=S)N/N=C(\C)CCc1ccc2c(c1)OCO2
InChIKey: DEVIHGRDRYFCPT-GZTJUZNOSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 323.42, ALogP 1.83, HBA 5, HBD 2, PSA 64.11, QED 0.35
Compound (SMILES): COc1ccc(Nc2nc(NCc3ccco3)nc(N/N=C/c3ccccc3F)n2)cc1
InChIKey: NPUQHYFSIXLNCB-DHRITJCHSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 433.45, ALogP 4.41, HBA 9, HBD 3, PSA 109.49, QED 0.26
Compound (SMILES): C=CCn1c(=O)/c(=C2/Sc3cc(OC)ccc3N2C)s/c1=C1\C(=O)N(CC)C(=S)N1C
InChIKey: WOWYMCZAERUCHT-IBPVTIBFSA-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 474.63, ALogP 1.6, HBA 8, HBD 0, PSA 58.02, QED 0.49
Compound (SMILES): N#CCC(=O)N/N=C/c1cn(Cc2ccccc2C#N)c2ccccc12
InChIKey: XAYYGOPXIJQLIE-FSJBWODESA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 341.37, ALogP 2.93, HBA 5, HBD 1, PSA 93.97, QED 0.57
Compound (SMILES): CCO/C(O)=C(C#N)/C=N/c1cc(F)ccc1C
InChIKey: VGGAUEQPUDMFIW-QDZHRMJUSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 248.26, ALogP 3.17, HBA 4, HBD 1, PSA 65.61, QED 0.51
Compound (SMILES): Sc1nnc(-c2ccco2)n1/N=C/c1ccccn1
InChIKey: DYULOCIAVPFRTP-RIYZIHGNSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 271.31, ALogP 2.1, HBA 7, HBD 1, PSA 69.1, QED 0.58
Compound (SMILES): COCc1c(C(=O)N/N=C(/C)c2cccs2)nnn1-c1nonc1N
InChIKey: CSAYUMAMTGRXHM-CHHVJCJISA-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 362.38, ALogP 0.59, HBA 11, HBD 2, PSA 146.34, QED 0.48
Compound (SMILES): COc1ccccc1/C=N/Nc1nncc2ccccc12
InChIKey: JPRBWRZHUPOJAD-WOJGMQOQSA-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 278.32, ALogP 3.08, HBA 5, HBD 1, PSA 59.4, QED 0.59
Compound (SMILES): C/C(Cc1ccccc1)=N\NC(=O)CNC(=O)c1ccc2c(c1)OCCO2
InChIKey: ZFYYSUIOKYJXBN-HYARGMPZSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 367.41, ALogP 1.92, HBA 5, HBD 2, PSA 89.02, QED 0.6
Compound (SMILES): Cc1ccnc(NC(=O)C2CCC(C/N=c3\c(N4CCCC4)c(O)c3=O)CC2)c1
InChIKey: BGIIKRSHTNKLKL-HKOYGPOVSA-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 396.49, ALogP 2.28, HBA 6, HBD 2, PSA 94.89, QED 0.81
Compound (SMILES): NC(=O)N/N=C(/CCCCCC/C(=N\NC(N)=O)c1ccccc1)c1ccccc1
InChIKey: MTTFIFPOMXQPCT-GAHATOAQSA-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 408.51, ALogP 3.47, HBA 4, HBD 4, PSA 134.96, QED 0.26
Compound (SMILES): CCOC(=O)/C=C/c1nc(O)c(C)c(C(=O)OCC)n1
InChIKey: KQKIPALKDTYKDB-VOTSOKGWSA-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 280.28, ALogP 1.24, HBA 7, HBD 1, PSA 98.61, QED 0.64
Compound (SMILES): O=C(N/N=C\c1cc2c(cc1Cl)OCO2)c1cccs1
InChIKey: ZGAJCCCOEPQCEO-UUASQNMZSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 308.75, ALogP 2.89, HBA 5, HBD 1, PSA 59.92, QED 0.7
Compound (SMILES): CCN(CC)CCNC1=CC(=O)OC12CCCCC2
InChIKey: MVTRMQHFYUCSIJ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 266.38, ALogP 2.06, HBA 4, HBD 1, PSA 41.57, QED 0.75
Compound (SMILES): COc1ccc(OC)c(N2/C(=N/C(=O)C3CCCCC3)SC3CS(=O)(=O)CC32)c1
InChIKey: KVMAHQUGRROUKE-MRCUWXFGSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 438.57, ALogP 2.89, HBA 6, HBD 0, PSA 85.27, QED 0.71
Compound (SMILES): C/C(Cc1ccccc1)=N\NC(=O)CNC(=O)c1ccccc1F
InChIKey: UVIIGVOBAJXXMV-FYJGNVAPSA-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 327.36, ALogP 2.29, HBA 3, HBD 2, PSA 70.56, QED 0.63
Compound (SMILES): Cc1cc(C)nc(SCc2ccc(C(=O)N/N=C/c3ccccc3C(=O)O)cc2)n1
InChIKey: KUQKJXGJWPDAMU-FSJBWODESA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 420.49, ALogP 3.85, HBA 6, HBD 2, PSA 104.54, QED 0.26
Compound (SMILES): CC1CCCCC1NC(=O)CO/N=C/c1ccc(OC(F)F)cc1
InChIKey: KFKWDBQLYKECIZ-KEBDBYFISA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 340.37, ALogP 3.33, HBA 4, HBD 1, PSA 59.92, QED 0.61
Compound (SMILES): C/C(=N\OC(=O)c1cccc(Cl)c1)c1sc(C)nc1C
InChIKey: UCAYHZMCZLIDNE-RQZCQDPDSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 308.79, ALogP 3.99, HBA 5, HBD 0, PSA 51.55, QED 0.49
Compound (SMILES): CCn1nc(C)c(/C=N\NC(=O)c2ccc3c(c2)OCO3)c1C
InChIKey: REXKKZDXOGCOCK-IUXPMGMMSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 314.35, ALogP 2.01, HBA 6, HBD 1, PSA 77.74, QED 0.69
Compound (SMILES): CCOc1cc(/C=N/NC(=O)c2ccc(=O)n(C)c2)ccc1O
InChIKey: HZIUFZCIYFLOAR-RQZCQDPDSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  59570 nM (pChEMBL 4.224999904632568)
Descriptors: MW 315.33, ALogP 1.25, HBA 6, HBD 2, PSA 92.92, QED 0.64
Compound (SMILES): COc1ccc(C2=C(/C=N/c3c(C)n(C)n(-c4ccccc4)c3=O)C(c3ccccc3C)c3ccccc3O2)cc1OC
InChIKey: LMGJCXHICAQOTG-SEBMTOOBSA-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 571.68, ALogP 7.15, HBA 7, HBD 0, PSA 66.98, QED 0.19
Compound (SMILES): Cc1n[nH]c(O)c1/C=N/Cc1ccc(Cl)cc1
InChIKey: XRGAGOUEQDWGRB-VGOFMYFVSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 249.7, ALogP 2.7, HBA 3, HBD 2, PSA 61.27, QED 0.82
Compound (SMILES): O=C(N/N=C/c1ccco1)c1ccc(NC(=O)C2CCCCC2)cc1
InChIKey: WEXPGKIYDNVPAR-DEDYPNTBSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 339.4, ALogP 3.56, HBA 4, HBD 2, PSA 83.7, QED 0.65
Compound (SMILES): O=[N+]([O-])c1cccc(/C=N/n2c(S)nnc2C2CCCCC2)c1
InChIKey: RGIJSJMHKOHSMH-MHWRWJLKSA-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 331.4, ALogP 3.4, HBA 7, HBD 1, PSA 86.21, QED 0.4
Compound (SMILES): CCOC(=O)c1[nH]c2ccc(OC)cc2c1/N=C/N(C)C
InChIKey: IMGGVJCJRUVVRX-CXUHLZMHSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 289.34, ALogP 2.57, HBA 4, HBD 1, PSA 66.92, QED 0.52
Compound (SMILES): COc1ccc(/C=N/NC(=O)COc2cccc3cccnc23)cc1OC
InChIKey: VBKWVQQKOMKNPY-WSDLNYQXSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 365.39, ALogP 2.78, HBA 6, HBD 1, PSA 82.04, QED 0.51
Compound (SMILES): CC(=O)c1c(/N=C/N(C)C)nc(C)nc1-c1ccccc1
InChIKey: RYGSFVIUECDRSU-LICLKQGHSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 282.35, ALogP 2.88, HBA 4, HBD 0, PSA 58.45, QED 0.49
Compound (SMILES): CCCCSc1nc(C)cc(SCC(=O)N/N=C/c2ccccc2)n1
InChIKey: NSQNQMXDOLYZOF-XDHOZWIPSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 374.54, ALogP 3.92, HBA 6, HBD 1, PSA 67.24, QED 0.18
Compound (SMILES): Cc1c(/C=N/NC(=O)c2cc(C(C)(C)C)[nH]n2)c2ccccc2n1C
InChIKey: VFVBAZHLUXJTOO-RGVLZGJSSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 337.43, ALogP 3.27, HBA 4, HBD 2, PSA 75.07, QED 0.57
Compound (SMILES): COc1cc(/C=N/N2C(C)CCCC2C)cc(Br)c1O
InChIKey: XDKBVOLVDDNITF-RQZCQDPDSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 341.25, ALogP 3.76, HBA 4, HBD 1, PSA 45.06, QED 0.85
Compound (SMILES): COc1ccc(/C=N/NC(=O)C(C)n2cnc3ccccc3c2=O)cc1OC
InChIKey: AYLLNZNSPUSYJP-SSDVNMTOSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 380.4, ALogP 2.12, HBA 7, HBD 1, PSA 94.81, QED 0.52
Compound (SMILES): CN(c1ccccc1)c1ccc(/C=N/NC(=O)CC#N)cc1
InChIKey: XVDDBSXNXPQJEM-CPNJWEJPSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 292.34, ALogP 2.82, HBA 4, HBD 1, PSA 68.49, QED 0.68
Compound (SMILES): Cc1ccccc1N/N=C/c1c(C)nc2ccccn12
InChIKey: KPHQYXLCQFKEPP-GZTJUZNOSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 264.33, ALogP 3.4, HBA 4, HBD 1, PSA 41.69, QED 0.58
Compound (SMILES): CC1CCCC(C)N1/N=C/c1ccc(N(C)C)cc1
InChIKey: IXODRPLFGLKPSZ-SFQUDFHCSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 259.4, ALogP 3.35, HBA 3, HBD 0, PSA 18.84, QED 0.78
Compound (SMILES): Cc1ccn2c(C(=O)N/N=C/c3ccc(CNC(=O)C(=O)Nc4ccc(C)c(C)c4)o3)c(C)nc2c1
InChIKey: RDGXYIQKWVNBSC-CCVNUDIWSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 486.53, ALogP 3.18, HBA 7, HBD 3, PSA 130.1, QED 0.22
Compound (SMILES): CCn1nc(C)c(/C=N/NC(=O)c2c[nH]c3ccccc23)c1C
InChIKey: ZOTYKHWGDRVZAA-VXLYETTFSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 309.37, ALogP 2.77, HBA 4, HBD 2, PSA 75.07, QED 0.57
Compound (SMILES): COc1ccc(/C=N/NC(=O)CCc2c(C)n[nH]c2C)cc1O
InChIKey: YIPQMNDMZGOTMU-RQZCQDPDSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 316.36, ALogP 1.82, HBA 5, HBD 3, PSA 99.6, QED 0.56
Compound (SMILES): Oc1ccc(/C=N/N(c2ccccc2)c2ccccc2)c(O)c1O
InChIKey: CIYWXCIJGGZEPL-DEDYPNTBSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 320.35, ALogP 3.98, HBA 5, HBD 3, PSA 76.29, QED 0.39
Compound (SMILES): CC1(C)OC(=O)C(/C=N\CCc2ccc(O)cc2)=C(O)O1
InChIKey: DZWGDGQOZLRZMI-SXGWCWSVSA-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 291.3, ALogP 2.08, HBA 6, HBD 2, PSA 88.35, QED 0.65
Compound (SMILES): C/C(CC(=O)Nc1ccc(F)cc1)=N\NC(=O)COc1ccccc1
InChIKey: GXXHKFQDWGHTHH-FYJGNVAPSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 343.36, ALogP 2.73, HBA 4, HBD 2, PSA 79.79, QED 0.6
Compound (SMILES): CC(C)CNC1=C(C(=S)Nc2ccccc2)C(=O)CC(C)(C)C1
InChIKey: ZLCGMHFAURPKSR-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 330.5, ALogP 4.31, HBA 3, HBD 2, PSA 41.13, QED 0.79
Compound (SMILES): CC1(C)CC(=O)C(/C=N/c2ccc3c[nH]nc3c2)=C(O)C1
InChIKey: DMEUJPJIOWYDGW-RQZCQDPDSA-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 283.33, ALogP 3.47, HBA 4, HBD 2, PSA 78.34, QED 0.83
Compound (SMILES): C/C(=N/NC(=O)c1cccs1)c1ccco1
InChIKey: NEGZLVDLFUDVRT-WQLSENKSSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 234.28, ALogP 2.5, HBA 4, HBD 1, PSA 54.6, QED 0.65
Compound (SMILES): C/C(CC(=O)Nc1ccc(F)cc1F)=N\NC(=O)C(=O)N1CCCCC1
InChIKey: MLKPMLVFRSDXRR-SRZZPIQSSA-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 366.37, ALogP 1.8, HBA 4, HBD 2, PSA 90.87, QED 0.48
Compound (SMILES): COc1cccc(/C(C)=N/Nc2ncc(Cl)cc2Cl)c1
InChIKey: YCYHSIYAKMPGHZ-GIJQJNRQSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 310.18, ALogP 4.23, HBA 4, HBD 1, PSA 46.51, QED 0.68
Compound (SMILES): O=C(Oc1ccc(/C=N/O)cc1)c1ccccc1Cl
InChIKey: XSVAHGVGAOSTLN-CXUHLZMHSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 275.69, ALogP 3.37, HBA 4, HBD 1, PSA 58.89, QED 0.31
Compound (SMILES): COc1ccc(O/C(=N\S(=O)(=O)c2ccccc2)c2ccccc2)cc1
InChIKey: SGCJSLDHDNJMOJ-MRCUWXFGSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 367.43, ALogP 3.91, HBA 4, HBD 0, PSA 64.96, QED 0.51
Compound (SMILES): CC1(C)CC(=O)C/C(=N\NC(=O)C2CC23CCC3)C1
InChIKey: OSABRNKWWBTFRB-MHWRWJLKSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 27968.7 nM (pChEMBL 4.550000190734863)
Descriptors: MW 262.35, ALogP 2.43, HBA 3, HBD 1, PSA 58.53, QED 0.78
Compound (SMILES): Cc1ccc(CN2CCN(/N=C/c3cccs3)CC2)c(C)c1
InChIKey: MLYWIJXPASTKBO-CPNJWEJPSA-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 313.47, ALogP 3.52, HBA 4, HBD 0, PSA 18.84, QED 0.8
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2C/C=N/NC(N)=S
InChIKey: MTUBXJZVJPLTSR-SWGQDTFXSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 360.2, ALogP -1, HBA 7, HBD 3, PSA 123.09, QED 0.28
Compound (SMILES): COc1ccc(C/N=C/C2=C(O)CCCC2)cc1
InChIKey: KWBWCEVOBXNFGT-LFIBNONCSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 245.32, ALogP 3.65, HBA 3, HBD 1, PSA 41.82, QED 0.82
Compound (SMILES): Cc1sc2c(c1C)C(O)=C(/C=N/c1ccccn1)S(=O)(=O)N2C
InChIKey: DMEPTUAMSVMRKH-CAOOACKPSA-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 349.44, ALogP 3.17, HBA 6, HBD 1, PSA 82.86, QED 0.84
Compound (SMILES): Cn1ccs/c1=N\C(=O)c1ccc(S(C)(=O)=O)cc1
InChIKey: LDBQZIXNBBIMTC-SEYXRHQNSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 296.37, ALogP 1.23, HBA 5, HBD 0, PSA 68.5, QED 0.84
Compound (SMILES): Cn1ccs/c1=N\C(=O)c1ccc(O)nc1
InChIKey: ULBYMUUWMGQJLN-BENRWUELSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 235.27, ALogP 0.93, HBA 5, HBD 1, PSA 67.48, QED 0.8
Compound (SMILES): C/C(N)=C(/C#N)C(=O)CSc1nncn1-c1ccccc1
InChIKey: JTNANCHGDOYPFX-ZRDIBKRKSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 299.36, ALogP 1.68, HBA 7, HBD 1, PSA 97.59, QED 0.51
Compound (SMILES): Cc1cc(C)c(/N=C(\c2nn[nH]n2)c2c(O)c3ccccc3n(C)c2=O)c(C)c1
InChIKey: ONOSCWKNALASDV-PYCFMQQDSA-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 388.43, ALogP 2.85, HBA 7, HBD 2, PSA 109.05, QED 0.52
Compound (SMILES): COCc1cc(C)nc(OCC(=O)N/N=C/c2cccc(OC)c2)c1C#N
InChIKey: MEJJGNUQAUEIIW-UFFVCSGVSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 368.39, ALogP 1.95, HBA 7, HBD 1, PSA 105.83, QED 0.56
Compound (SMILES): COc1cc(/C=C2/S/C(=N/Cc3ccccc3)N(Cc3ccccc3)C2=O)ccc1O
InChIKey: YNYOPHJNYDOHFX-JHXFIANCSA-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 430.53, ALogP 5.07, HBA 5, HBD 1, PSA 62.13, QED 0.55
Compound (SMILES): N#CCC(=O)N/N=C/c1ccc(OS(=O)(=O)c2ccccc2)cc1
InChIKey: XKVRZOUZLOMPQF-LDADJPATSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 343.36, ALogP 1.82, HBA 6, HBD 1, PSA 108.62, QED 0.49
Compound (SMILES): COc1ccc(CC(=O)NCC(=O)N/N=C/c2c[nH]c3ccccc23)cc1
InChIKey: GMIOQVQLUGOYKW-FSJBWODESA-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 364.41, ALogP 1.99, HBA 4, HBD 3, PSA 95.58, QED 0.44
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2[nH]ncc2Br)c(OC)c1
InChIKey: SCNQHLREUCXUKJ-GIDUJCDVSA-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 353.18, ALogP 1.95, HBA 5, HBD 2, PSA 88.6, QED 0.64
Compound (SMILES): FC(F)(F)c1ccc(/C=N/N2CCN(Cc3cccc4ccccc34)CC2)cc1
InChIKey: OKGKQJOOJQIORW-JVWAILMASA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 397.44, ALogP 5.01, HBA 3, HBD 0, PSA 18.84, QED 0.58
Compound (SMILES): Cc1cc(/C=C2\S/C(=N/c3ccc(N4CCOCC4)cc3)N(C)C2=O)c(C)n1-c1cccnc1
InChIKey: KZFVKMBXBZZKIV-WFFFFOTMSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 473.6, ALogP 4.56, HBA 7, HBD 0, PSA 62.96, QED 0.52
Compound (SMILES): N/C(=N\N=C\c1ccc([N+](=O)[O-])cc1)c1nonc1N
InChIKey: FHMGFNBZNMKHGW-WLRTZDKTSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 275.23, ALogP 0.3, HBA 8, HBD 2, PSA 158.82, QED 0.35
Compound (SMILES): Cc1s/c(=N\C(=O)c2ccco2)n(C)c1-c1ccc(Cl)cc1
InChIKey: HLDNTBDDSZYDMO-VLGSPTGOSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 332.81, ALogP 4.05, HBA 4, HBD 0, PSA 47.5, QED 0.71
Compound (SMILES): CCOC(=O)N/N=C/c1ccc(OCCSc2ccc(Cl)cc2)c(OCC)c1
InChIKey: MNTVKKVDXXLKKV-HYARGMPZSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 422.93, ALogP 4.99, HBA 6, HBD 1, PSA 69.15, QED 0.25
Compound (SMILES): COc1ccc(S(=O)(=O)N/N=C(/C)c2ccco2)cc1
InChIKey: LQLZYPOYVSFLGO-UVTDQMKNSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 294.33, ALogP 1.99, HBA 5, HBD 1, PSA 80.9, QED 0.68
Compound (SMILES): C=CCn1/c(=N/C(=O)CN2C(=O)CCC2=O)sc2cccc(OC)c21
InChIKey: LJKIDKSBUMUGSD-ZCXUNETKSA-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 359.41, ALogP 1.47, HBA 6, HBD 0, PSA 80.97, QED 0.6