lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(CSCC(=O)NCCc2ccccc2)c1OC
InChIKey: MLRFILDPOJPUTQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 345.46, ALogP 3.3, HBA 4, HBD 1, PSA 47.56, QED 0.76
Compound (SMILES): COCc1ccc(C(=O)N2CCCC(CNC(=O)c3ccc(F)cc3)C2)o1
InChIKey: VOGVLEPVZBCGNU-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 374.41, ALogP 2.85, HBA 4, HBD 1, PSA 71.78, QED 0.84
Compound (SMILES): Clc1ccc2nc(N3CCCCC3)sc2c1
InChIKey: AMPMJDZQHGJUFG-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 252.77, ALogP 3.94, HBA 3, HBD 0, PSA 16.13, QED 0.76
Compound (SMILES): O=C(Nc1nn(Cc2ccccc2F)cc1Br)c1cccs1
InChIKey: BOXQHIMHGVHSHY-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 380.24, ALogP 4.15, HBA 4, HBD 1, PSA 46.92, QED 0.74
Compound (SMILES): O=C(NCCN1CCOCC1)c1ccc2c(c1)N(Cc1ccccc1F)C(=O)c1ccccc1S2
InChIKey: KPJJOZGEPDXLQV-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 491.59, ALogP 4.2, HBA 5, HBD 1, PSA 61.88, QED 0.56
Compound (SMILES): Cc1cccc(C(C)C)c1NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIKey: YNDSYKJYBHNLNQ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 506.62, ALogP 4.66, HBA 5, HBD 1, PSA 92.78, QED 0.47
Compound (SMILES): CCc1ccccc1NC(=O)CCc1c(C)nc(SC)nc1C
InChIKey: ADDHWOGMCCGHFI-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 329.47, ALogP 3.95, HBA 4, HBD 1, PSA 54.88, QED 0.64
Compound (SMILES): COc1ccc(OC)c(NC(=O)Nc2ccccc2C)c1
InChIKey: MEARZDAURXLQJJ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 286.33, ALogP 3.66, HBA 3, HBD 2, PSA 59.59, QED 0.9
Compound (SMILES): S=C(Nc1ccccc1)c1nc2ccccc2s1
InChIKey: ISLUDHJMZMYMFS-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 270.38, ALogP 4.08, HBA 3, HBD 1, PSA 24.92, QED 0.71
Compound (SMILES): O=C(Nc1nccs1)c1c(O)nc2c(c1O)CCCC2
InChIKey: NPEYYCCBBPWXPL-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 291.33, ALogP 2.08, HBA 6, HBD 3, PSA 95.34, QED 0.79
Compound (SMILES): CC(CCc1ccco1)NC(=O)c1cc2c(-c3ccccc3F)nn(C)c2s1
InChIKey: KARLYZSGZJXDIP-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 397.48, ALogP 4.79, HBA 5, HBD 1, PSA 60.06, QED 0.51
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)/C=C/c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1
InChIKey: XEOFVYIHRSNDHR-BJMVGYQFSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 572.06, ALogP 1.81, HBA 8, HBD 1, PSA 139.39, QED 0.35
Compound (SMILES): COc1ccccc1C(=O)Nc1c(C)cc(Br)cc1C
InChIKey: MBAWOCYLSWCWEY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 334.21, ALogP 4.33, HBA 2, HBD 1, PSA 38.33, QED 0.91
Compound (SMILES): CSc1ccc(CN2CCCC(N3CCN(c4ccccc4)CC3)C2)cc1
InChIKey: XKKFYYORFPMKRU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 381.59, ALogP 4.2, HBA 4, HBD 0, PSA 9.72, QED 0.72
Compound (SMILES): Cc1c2cnn(-c3ccccc3)c(=O)c2c(C)n1CCCC(=O)N1CCN(C)CC1
InChIKey: DWWYSNDAWQGOLO-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 407.52, ALogP 2.36, HBA 6, HBD 0, PSA 63.37, QED 0.65
Compound (SMILES): CC(C)NC(=O)COc1coc(CN2CCN(c3ccccc3)CC2)cc1=O
InChIKey: ZLVOUPOTPYHLME-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of PDK2 (unknown origin) using PDCE1 as substrate incubated for 30 mins by kinase-Glo reagent based luminescence assay
Measurement: EC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 385.46, ALogP 1.87, HBA 6, HBD 1, PSA 75.02, QED 0.78
Compound (SMILES): COc1ccc(C(=O)Nn2c(C)ccc2C)cc1OC
InChIKey: VFKAIZFZZCSFBV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 274.32, ALogP 2.51, HBA 4, HBD 1, PSA 52.49, QED 0.93
Compound (SMILES): COc1ccccc1-c1ccc(NC2CCCC2)nn1
InChIKey: ZKSMIDNRLBZNQO-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 269.35, ALogP 3.51, HBA 4, HBD 1, PSA 47.04, QED 0.92
Compound (SMILES): CCC(C)n1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc2c(c1)OCCO2
InChIKey: NETYMZONABXBPA-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 441.49, ALogP 4.33, HBA 8, HBD 0, PSA 84.06, QED 0.41
Compound (SMILES): N#C/C(=C\c1cccnc1)C(=O)Nc1ccc(SC(F)F)cc1
InChIKey: OHAATDBKCHHTIB-XYOKQWHBSA-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 331.35, ALogP 3.94, HBA 4, HBD 1, PSA 65.78, QED 0.51
Compound (SMILES): COc1ccc(C(=O)CSc2nnc(CNc3ccc(F)cc3)o2)cc1
InChIKey: HNCFAFYEPPVOKL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 373.41, ALogP 3.8, HBA 7, HBD 1, PSA 77.25, QED 0.48
Compound (SMILES): CCCCn1cnc2c(oc3nc4c(cc32)CCCC4)c1=O
InChIKey: MPFHRVMIBWXYQB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 297.36, ALogP 3.22, HBA 5, HBD 0, PSA 60.92, QED 0.74
Compound (SMILES): CCCCNCc1cc(Br)c(OC2CCCC2)c(OC)c1.Cl
InChIKey: CKZNGMPMGXFLLV-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 356.3, ALogP 4.67, HBA 3, HBD 1, PSA 30.49, QED 0.69
Compound (SMILES): O=C1COc2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2N1
InChIKey: ATKPISRCXQCSAG-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 326.31, ALogP 1.68, HBA 5, HBD 2, PSA 85.89, QED 0.9
Compound (SMILES): c1ccc(-c2nc(-c3ccco3)cs2)nc1
InChIKey: WNAWCLPPKDFKIK-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 228.28, ALogP 3.47, HBA 4, HBD 0, PSA 38.92, QED 0.67
Compound (SMILES): COc1ccc(Br)cc1C1NC(=O)NC(C)=C1C(=O)N(C)C
InChIKey: IPULYIRLZAMPAN-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 368.23, ALogP 2.17, HBA 3, HBD 2, PSA 70.67, QED 0.86
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)N2CCN(CC(=O)Nc3ccc4c(c3)CCC4)CC2)c1
InChIKey: ZDIUFFRMEWZMPC-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 427.57, ALogP 2.74, HBA 4, HBD 1, PSA 69.72, QED 0.8
Compound (SMILES): CC(C)(C)OC(=O)NCc1ccc(NC(=O)c2[nH]cnc2C(=O)N[C@@H](Cc2ccccc2)C(=O)OC(C)(C)C)cc1
InChIKey: YSDPPQVBTROWCC-QFIPXVFZSA-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 563.66, ALogP 4.37, HBA 7, HBD 4, PSA 151.51, QED 0.28
Compound (SMILES): C/[N+]([O-])=C\c1cccc(OCCN2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c1
InChIKey: QVVQWIYNZZPAJX-VULFUBBASA-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 442.87, ALogP 3.51, HBA 5, HBD 0, PSA 54.67, QED 0.3
Compound (SMILES): CCOC(=O)C1(Cc2ccccc2)CCN(CC2CC=CCC2)CC1
InChIKey: VMKAWVINMIKTDU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 341.5, ALogP 4.23, HBA 3, HBD 0, PSA 29.54, QED 0.57
Compound (SMILES): Cc1nn(C(C)C(=O)NC2CCC(C)CC2)c(=O)c2nn(-c3ccccc3)c(C)c12
InChIKey: QPZYVYZQCYJFSA-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: Cycloheximide Counterscreen for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2320, 2315 ]
Measurement: Potency = 10046.9 nM (pChEMBL 5)
Descriptors: MW 407.52, ALogP 3.45, HBA 6, HBD 1, PSA 81.81, QED 0.72
Compound (SMILES): CCNc1nc(Cl)nc(N(NC(C)=O)C(C)CC)n1
InChIKey: LMJQVHIQKCXPJZ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 286.77, ALogP 1.61, HBA 6, HBD 2, PSA 83.04, QED 0.77
Compound (SMILES): O=C(Nc1cccc(NC(=O)c2ccco2)c1)c1cccc(Br)c1
InChIKey: WXSSQMYFHQGYDG-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 385.22, ALogP 4.55, HBA 3, HBD 2, PSA 71.34, QED 0.69
Compound (SMILES): CC(C)(C)C(=O)Nc1nc(-c2ccccc2)ns1
InChIKey: TVBKSCGCXKYZFK-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 261.35, ALogP 3.19, HBA 4, HBD 1, PSA 54.88, QED 0.9
Compound (SMILES): CCOc1nc(Nc2ccc(-c3nc4ccccc4o3)cc2)nc(N2CCOCC2)n1
InChIKey: WQDUGMBQEBBVAS-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 418.46, ALogP 3.66, HBA 9, HBD 1, PSA 98.43, QED 0.5
Compound (SMILES): Cc1nc(SC(C)C(=O)NC2CCCCC2C)c2c(C)c(C)sc2n1
InChIKey: KCGXOGYVOQPYAQ-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 377.58, ALogP 4.79, HBA 5, HBD 1, PSA 54.88, QED 0.61
Compound (SMILES): Cc1ccc2nc(CSc3nnc(Nc4ccccc4F)s3)cc(=O)n2c1
InChIKey: AFZCDNCYOPGSGX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 399.48, ALogP 4.03, HBA 8, HBD 1, PSA 72.18, QED 0.51
Compound (SMILES): O=C(C1CCCN(S(=O)(=O)c2cccs2)C1)N1CCc2ccccc2C1
InChIKey: CVMKJDKDTJBRNY-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 390.53, ALogP 2.73, HBA 4, HBD 0, PSA 57.69, QED 0.81
Compound (SMILES): CCn1c(SCC(=O)c2cc(C)n(CC3CCCO3)c2C)nc2ccccc21
InChIKey: USHJAQXSLHPKGR-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 397.54, ALogP 4.63, HBA 6, HBD 0, PSA 49.05, QED 0.43
Compound (SMILES): CN=C(S)NNC(=O)COc1cccc(C)c1C
InChIKey: YRCCSLFBBKQNKB-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 267.35, ALogP 1.22, HBA 3, HBD 3, PSA 62.72, QED 0.33
Compound (SMILES): O=C(c1cnn2c(C(F)(F)F)cc(-c3ccc4c(c3)OCO4)nc12)N1CCCCC1
InChIKey: MHGUPWPFORDXKT-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 418.38, ALogP 3.77, HBA 6, HBD 0, PSA 68.96, QED 0.63
Compound (SMILES): COc1cccc(OCC(=O)NN=C2c3ccccc3-c3ccccc32)c1
InChIKey: BPPSCQJJTZDEFU-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 358.4, ALogP 3.62, HBA 4, HBD 1, PSA 59.92, QED 0.55
Compound (SMILES): CCCCNC(=O)Nc1cc(C(=O)OC)ccc1Cl
InChIKey: HBAONNLUGHPCCV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 284.74, ALogP 3.05, HBA 3, HBD 2, PSA 67.43, QED 0.64
Compound (SMILES): CC(C)OC(=O)c1cccc(C(=O)Nc2cccc(NC(=O)c3cccc(C(=O)OC(C)C)n3)n2)n1
InChIKey: MHUZPAPGPYSZTB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 491.5, ALogP 3.51, HBA 9, HBD 2, PSA 149.47, QED 0.45
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N2CCN(CC3CC4C=CC3C4)CC2)cc1.O=C(O)C(=O)O
InChIKey: GVVVTHVFGHWHIO-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 389.52, ALogP 2.16, HBA 4, HBD 1, PSA 69.72, QED 0.78
Compound (SMILES): C=CCn1c(SCc2c(F)cccc2Cl)nnc1-c1ccco1
InChIKey: GWSNNRKUJGFTSG-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 349.82, ALogP 4.81, HBA 5, HBD 0, PSA 43.85, QED 0.47
Compound (SMILES): Cn1c(C(=O)N2CCC(C(=O)N3CCOCC3)CC2)cc2sccc21
InChIKey: HYHUULIKACDEGP-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 361.47, ALogP 1.95, HBA 5, HBD 0, PSA 54.78, QED 0.82
Compound (SMILES): CC(C)OCCCNC(=O)c1c(N)n(CC2CCCO2)c2nc3ccccc3nc12
InChIKey: JNNGQDUOBFAJRV-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 411.51, ALogP 2.89, HBA 7, HBD 2, PSA 104.29, QED 0.55
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)CN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)cc1
InChIKey: RCGBNMMACDIJED-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 430.31, ALogP 3.36, HBA 4, HBD 2, PSA 95.58, QED 0.73
Compound (SMILES): CC(OC(=O)c1oc2ccccc2c1CSC1CCCCC1)C(=O)NC(N)=O
InChIKey: UJDYJUDKRSZCSQ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 404.49, ALogP 3.74, HBA 6, HBD 2, PSA 111.63, QED 0.71
Compound (SMILES): COc1ccc(C2CCCN2C(S)=Nc2ccc(C)cc2Cl)cc1OC
InChIKey: VGLFDXPTURTGKM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 390.94, ALogP 5.42, HBA 3, HBD 1, PSA 34.06, QED 0.43
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(COC(=O)c2cnccn2)c1
InChIKey: RKKRNYOODMOVOP-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 321.36, ALogP 1.08, HBA 6, HBD 0, PSA 89.46, QED 0.77
Compound (SMILES): NC(=O)Nn1c(CCC(=O)O)ccc1-c1ccc(Br)cc1
InChIKey: HEUKQBGVJXQIIT-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 352.19, ALogP 2.56, HBA 3, HBD 3, PSA 97.35, QED 0.77
Compound (SMILES): Cc1ccnc(N2C(=O)c3cccc4c([N+](=O)[O-])ccc(c34)C2=O)c1
InChIKey: ABGNBUFUIFDYCP-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 333.3, ALogP 3.25, HBA 5, HBD 0, PSA 93.41, QED 0.41
Compound (SMILES): CCOc1ccc(-n2c(=O)c3c(C)c(C)sc3n(CC(=O)NCc3ccco3)c2=O)cc1
InChIKey: SQXIIHDYIXVHCM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 453.52, ALogP 3.14, HBA 8, HBD 1, PSA 95.47, QED 0.46
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: NTIRFBMYKYOGTP-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 390.46, ALogP 2.03, HBA 5, HBD 1, PSA 84.94, QED 0.82
Compound (SMILES): C=CC[C@H]1CC(Cc2ccccc2)=C[C@H](CC=C)N1.Cl
InChIKey: ATHJAPULIUWHSH-APTPAJQOSA-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 253.39, ALogP 4.04, HBA 1, HBD 1, PSA 12.03, QED 0.75
Compound (SMILES): COc1ccc(CNC(=O)CCSCc2ccc(C)cc2)cc1
InChIKey: LMYGBGMTAGVCAZ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 329.47, ALogP 3.94, HBA 3, HBD 1, PSA 38.33, QED 0.75
Compound (SMILES): CC(=O)c1ccccc1NC(=O)COC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIKey: GFWQGEIRHRWBLE-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 458.47, ALogP 3.6, HBA 6, HBD 1, PSA 109.85, QED 0.31
Compound (SMILES): CCCNS(=O)(=O)c1ccc(OCC(=O)N2CCc3ccccc3C2)c(C)c1
InChIKey: DMLQDNGMFQWELS-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 402.52, ALogP 2.65, HBA 4, HBD 1, PSA 75.71, QED 0.77
Compound (SMILES): N#C/C(=C\c1cccc(OCc2ccccc2)c1)C(=O)NCCc1ccccc1
InChIKey: CDSVGYLLNORJAB-XQNSMLJCSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 382.46, ALogP 4.53, HBA 3, HBD 1, PSA 62.12, QED 0.46
Compound (SMILES): COc1ccc(CCNC(=O)CCCc2ccccc2)cc1
InChIKey: OGAFYCVELKMZTQ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 297.4, ALogP 3.38, HBA 2, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): Nc1cc(O)nc(SCC(=O)N2N=C(c3ccc4ccccc4c3)CC2c2ccccc2)n1
InChIKey: TVNFZIKAJSNMKI-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 455.54, ALogP 4.39, HBA 7, HBD 2, PSA 104.7, QED 0.34
Compound (SMILES): CCC1(c2ccccc2)NC(=O)N(Cc2cccc([N+](=O)[O-])c2)C1=O
InChIKey: KDBQWWCUZHOTSF-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 339.35, ALogP 2.95, HBA 4, HBD 1, PSA 92.55, QED 0.51
Compound (SMILES): CCCCOc1ccc2c(C)cc(=O)oc2c1OCCCC
InChIKey: FBBRMRALYRERAV-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 304.39, ALogP 4.46, HBA 4, HBD 0, PSA 48.67, QED 0.53
Compound (SMILES): CCc1ccc(NC(=O)CSc2nnc(CNC(=O)c3c(F)cccc3Cl)o2)cc1
InChIKey: LUOIKOXHRRCFFA-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 448.91, ALogP 4.09, HBA 6, HBD 2, PSA 97.12, QED 0.5
Compound (SMILES): S=C(NCc1ccccc1)NN1CCOCC1
InChIKey: VUEDMBIRWSCWQO-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 251.35, ALogP 0.9, HBA 3, HBD 2, PSA 36.53, QED 0.78
Compound (SMILES): Cc1nc2ccn(Cc3ccccc3)c(=O)c2cc1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: MQWDUZQITHKKNG-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 438.53, ALogP 3.72, HBA 5, HBD 0, PSA 58.44, QED 0.49
Compound (SMILES): CCSc1nnc(NC(=O)CSC2=NCCS2)s1
InChIKey: GTFLXCAXPLCIGA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 320.49, ALogP 2.42, HBA 8, HBD 1, PSA 67.24, QED 0.66
Compound (SMILES): C=CCOC(=O)C1=C(C)N=C(S)C(C#N)(CC=C)C1c1ccccc1Cl
InChIKey: SNVDSJZFACZEPJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 386.9, ALogP 4.85, HBA 4, HBD 1, PSA 62.45, QED 0.43
Compound (SMILES): CCOCCCNC(=O)C(NC(=O)Cc1cccs1)c1ccc(Cl)cc1
InChIKey: NKRXPJJBJAFCHY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 394.92, ALogP 3.34, HBA 4, HBD 2, PSA 67.43, QED 0.61
Compound (SMILES): CN1CCN(c2ccccc2NC(=O)c2ccc(Br)o2)CC1
InChIKey: SWJZESQMXHBAAK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 = 10270 nM (pChEMBL 4.989999771118164)
Descriptors: MW 364.24, ALogP 3.05, HBA 4, HBD 1, PSA 48.72, QED 0.91
Compound (SMILES): COc1ccc2c(C)c(C(=O)NCC(C)O)oc2c1OC
InChIKey: OXLRBPDFHQJOAA-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 293.32, ALogP 1.87, HBA 5, HBD 2, PSA 80.93, QED 0.88
Compound (SMILES): Cn1cccc1/C=C1\SC(=O)N(c2ccccc2)C1=O
InChIKey: BJRDGVSHKRIGKQ-RAXLEYEMSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 284.34, ALogP 3.27, HBA 4, HBD 0, PSA 42.31, QED 0.79
Compound (SMILES): CC(C)NC(=O)NNC(=O)c1cc(COc2cc(Cl)cc(Cl)c2)on1
InChIKey: DQCSENSFOIEBAB-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 387.22, ALogP 2.91, HBA 5, HBD 3, PSA 105.49, QED 0.68
Compound (SMILES): CC(C)c1ccc(C(C)NC(=O)C2CCCC2)cc1
InChIKey: LQHLCGFJOMBLIM-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 259.39, ALogP 4.18, HBA 1, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): O=C(O)C(=O)O.c1ccc(COc2ccc(OCCCN3CCCC3)cc2)cc1
InChIKey: UJTBTOOOOXJIFX-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 311.43, ALogP 4.13, HBA 3, HBD 0, PSA 21.7, QED 0.68
Compound (SMILES): c1ccc2c(-c3nnc(SCc4cn5ccccc5n4)o3)c[nH]c2c1
InChIKey: IAUUCTVVNDQFFL-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 347.4, ALogP 4.16, HBA 6, HBD 1, PSA 72.01, QED 0.49
Compound (SMILES): CC(C)(C)CC(=O)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl
InChIKey: VVPBHPZFHOLWTG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 386.95, ALogP 4.28, HBA 3, HBD 1, PSA 66.48, QED 0.84
Compound (SMILES): COc1ccccc1OCC(=O)NNc1c2ccccc2nc2ccccc12
InChIKey: MPXUJOKKINUZJP-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 373.41, ALogP 3.92, HBA 5, HBD 2, PSA 72.48, QED 0.4
Compound (SMILES): COc1ccc(Cc2nnc(NC(=O)c3ccccc3C)s2)cc1
InChIKey: HRVQYEXUXCTFLL-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 339.42, ALogP 3.7, HBA 5, HBD 1, PSA 64.11, QED 0.77
Compound (SMILES): O=C(c1cccnc1)N(c1cc2sc(=O)oc2c2ccccc12)S(=O)(=O)c1ccccc1
InChIKey: USPUNEFTQYQCGR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 462.51, ALogP 4.44, HBA 7, HBD 0, PSA 97.55, QED 0.39
Compound (SMILES): COc1ccccc1N1CCN(C(=O)C2CC=CCC2C(=O)O)CC1
InChIKey: XFCUUOGSMCPLHW-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 344.41, ALogP 2.01, HBA 4, HBD 1, PSA 70.08, QED 0.85
Compound (SMILES): CCCCNC(=O)c1cn(CC)c2cc(N3CCN(C)CC3)c(F)cc2c1=O
InChIKey: XOQHPWGGUXJJDG-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 388.49, ALogP 2.44, HBA 5, HBD 1, PSA 57.58, QED 0.77
Compound (SMILES): O=C1Nc2ccccc2Oc2cc([N+](=O)[O-])ccc21
InChIKey: ZECJBSVSQDIAAF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 256.22, ALogP 2.95, HBA 4, HBD 1, PSA 81.47, QED 0.63
Compound (SMILES): O=C(COC(=O)c1ccc(Br)o1)NCC1CCCO1
InChIKey: GKABSOFQISJOOO-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 332.15, ALogP 1.49, HBA 5, HBD 1, PSA 77.77, QED 0.83
Compound (SMILES): CCn1cc(C(=O)N[C@H](C(=O)NC(C)(C)CO)C(C)C)c(=O)c2cc3c(cc21)OCO3
InChIKey: DRXWLGVWIFPQCC-SFHVURJKSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 431.49, ALogP 1.39, HBA 7, HBD 3, PSA 118.89, QED 0.61
Compound (SMILES): O=C(CSC1=NCCN1)Nc1ccccc1[N+](=O)[O-]
InChIKey: UNVPJXIRGPYRNQ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 280.31, ALogP 1.23, HBA 6, HBD 2, PSA 96.63, QED 0.64
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2cc(-c3ccc4c(c3)OCO4)on2)CC1
InChIKey: BIWXMSOIDDFITH-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 407.43, ALogP 3.04, HBA 7, HBD 0, PSA 77.27, QED 0.66
Compound (SMILES): COc1cc(NC(=O)c2cccs2)c(OC)cc1NC(=O)c1ccco1
InChIKey: OJIWQOKZZYAZAV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 372.4, ALogP 3.86, HBA 6, HBD 2, PSA 89.8, QED 0.69
Compound (SMILES): C[C@H](NC(=O)c1[nH]cnc1C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C)c1ccccc1
InChIKey: GFNZDCXMBGSEPG-PXNSSMCTSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 462.55, ALogP 3.58, HBA 5, HBD 3, PSA 113.18, QED 0.44
Compound (SMILES): O=C(COC(=O)Cn1cnc2ccccc21)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: AYRUESRQSULVMO-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 458.5, ALogP 1.24, HBA 8, HBD 1, PSA 119.83, QED 0.53
Compound (SMILES): O=C(Nc1ccc2ccccc2c1)C(c1ccccc1)C1CCCC1
InChIKey: ZOSTWKFQFNTANW-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 329.44, ALogP 5.75, HBA 1, HBD 1, PSA 29.1, QED 0.65
Compound (SMILES): CCCc1nn2c(=O)cc(COc3cccc(NC(=O)c4ccco4)c3)nc2s1
InChIKey: LHAHKYOMVSSEGX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 410.46, ALogP 3.53, HBA 8, HBD 1, PSA 98.73, QED 0.5
Compound (SMILES): Cc1cc(NC(=O)CSc2c[nH]c3ccccc23)no1
InChIKey: UPRAQRCSOZRCSX-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 287.34, ALogP 3.2, HBA 4, HBD 2, PSA 70.92, QED 0.72