lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)c1cccc(NC(=O)CSc2nc(=O)n(CCCN3CCOCC3)c3c2CCC3)c1
InChIKey: HWLVACLZLUUZEN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 470.6, ALogP 2.39, HBA 8, HBD 1, PSA 93.53, QED 0.34
Compound (SMILES): Cc1sc2ncn(CC(=O)N3CCN(c4ccc(F)cc4)CC3)c(=O)c2c1S(=O)(=O)N1CCN(c2ncccn2)CC1
InChIKey: JUUBCEMIAMLFFP-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 612.71, ALogP 1.56, HBA 11, HBD 0, PSA 124.84, QED 0.32
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc2cc(C(=O)O)c(O)cc12
InChIKey: DJLPAJSKAPXAHV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 323.37, ALogP 2.27, HBA 4, HBD 2, PSA 94.91, QED 0.88
Compound (SMILES): COCCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccccc1
InChIKey: BHXSBYLHFKHECI-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 382.49, ALogP 3.25, HBA 6, HBD 1, PSA 69.04, QED 0.58
Compound (SMILES): N#CCSc1nc2c(sc(=S)n2Cc2ccco2)c(=O)n1-c1ccc(F)cc1
InChIKey: ZOKUOZUWWKBAKL-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 430.51, ALogP 4.37, HBA 9, HBD 0, PSA 76.75, QED 0.27
Compound (SMILES): Cc1nnc(SCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)n1N
InChIKey: UWZUACOPCZSIEN-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 364.39, ALogP 0.51, HBA 9, HBD 3, PSA 133.39, QED 0.53
Compound (SMILES): CC1CCCN(C(=O)CNC(=O)c2cccs2)C1
InChIKey: USZFHRPKDCMIKF-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 266.37, ALogP 1.74, HBA 3, HBD 1, PSA 49.41, QED 0.91
Compound (SMILES): CCCCSCCCN=C(S)Nc1ccccc1C
InChIKey: PATWKUVBRJBHLY-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 296.51, ALogP 4.62, HBA 2, HBD 2, PSA 24.39, QED 0.32
Compound (SMILES): O=C(CN1C(=O)c2ccccc2S1(=O)=O)NCc1c(F)cccc1F
InChIKey: CDKLOPCPUBKWHJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 366.35, ALogP 1.43, HBA 4, HBD 1, PSA 83.55, QED 0.89
Compound (SMILES): CCC(=O)Nc1ccc(Cl)c(-c2nc3ncccc3o2)c1
InChIKey: PEOUXNNUXJHVFE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 301.73, ALogP 3.89, HBA 4, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): CCOC(=O)N1CCC(NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)CC1
InChIKey: RQGQVRLBMXTYSX-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 383.43, ALogP 1.03, HBA 7, HBD 1, PSA 110.85, QED 0.84
Compound (SMILES): Cc1sc(-c2ccccc2)c(-c2ccccc2)[n+]1CCO.[I-]
InChIKey: GMBQQKGWSQLMFQ-UHFFFAOYSA-M
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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 296.42, ALogP 3.67, HBA 2, HBD 1, PSA 24.11, QED 0.73
Compound (SMILES): O=C(c1ccccc1-c1nc(-c2ccc(Cl)cc2)no1)N1CCCC1
InChIKey: KFVQZRVBGTXQFL-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 353.81, ALogP 4.29, HBA 4, HBD 0, PSA 59.23, QED 0.7
Compound (SMILES): CCCCCC1=C2CNC(CCC)(C(=O)OC)C=C2C(C)C1=O
InChIKey: LDNYSRWWEVOTRP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 319.45, ALogP 3.32, HBA 4, HBD 1, PSA 55.4, QED 0.58
Compound (SMILES): CCc1ccccc1NC(=O)Cn1nc(N2CCN(c3ccccc3OC)CC2)ccc1=O
InChIKey: XUNZOWIIGSUCGH-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 447.54, ALogP 2.78, HBA 7, HBD 1, PSA 79.7, QED 0.6
Compound (SMILES): Cn1c(Cn2cnc3ccccc32)nnc1SCC(=O)CC(=O)Nc1ccccc1
InChIKey: WPFJTIHPHXKBDG-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 420.5, ALogP 2.9, HBA 8, HBD 1, PSA 94.7, QED 0.35
Compound (SMILES): COc1ccc(-c2nc(SCC(=O)Nc3nccs3)c(-c3ccc(Cl)cc3)[nH]2)cc1
InChIKey: ZRNDCHZKZGEQSN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 456.98, ALogP 5.59, HBA 6, HBD 2, PSA 79.9, QED 0.35
Compound (SMILES): CCOC(=O)c1c(NC(NC(=O)CF)C(Cl)(Cl)Cl)sc2c1CCCC2
InChIKey: GESPVUMLQRJYPK-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 431.74, ALogP 4, HBA 5, HBD 2, PSA 67.43, QED 0.41
Compound (SMILES): COc1ccc(-c2c(NC(=O)c3ccco3)n(-c3ccc(C)cc3)nc(C)c2=O)cc1
InChIKey: XBSBNCCUHIQEPY-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 415.45, ALogP 4.37, HBA 6, HBD 1, PSA 86.36, QED 0.52
Compound (SMILES): COc1ccccc1CNC(=O)CSc1nc(-c2ccccc2)cn1N
InChIKey: LTHRGTXVNUYWGE-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 368.46, ALogP 2.68, HBA 6, HBD 2, PSA 82.17, QED 0.49
Compound (SMILES): COc1ccccc1CNC(=O)CSc1nc(-c2ccc(OC)c(OC)c2)cc(C(F)(F)F)n1
InChIKey: YGPGQPFRWALYPV-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 493.51, ALogP 4.6, HBA 7, HBD 1, PSA 82.57, QED 0.34
Compound (SMILES): C=CCn1c(SCc2nc(O)c3c4c(sc3n2)CCCC4)nc2ccccc2c1=O
InChIKey: IGBLANSPTWHJBC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 436.56, ALogP 4.46, HBA 8, HBD 1, PSA 80.9, QED 0.28
Compound (SMILES): Cl.O=C(c1ccco1)N(CCCN1CCOCC1)c1nc(-c2ccc(Cl)cc2)cs1
InChIKey: WNIZRJPSKWUEOE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 431.95, ALogP 4.43, HBA 6, HBD 0, PSA 58.81, QED 0.55
Compound (SMILES): Cc1csc(SCC(=O)NC(=O)NCc2ccccc2)n1
InChIKey: UFIIWXZUNAASNS-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 321.43, ALogP 2.57, HBA 5, HBD 2, PSA 71.09, QED 0.83
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)c1cccnc1
InChIKey: AOWHRHSQRMKFBW-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 256.26, ALogP 1.74, HBA 4, HBD 1, PSA 60.45, QED 0.91
Compound (SMILES): Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)C(C)S4)CC2)cc1C
InChIKey: TYCSFNJGZZLEMF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 473.62, ALogP 3.78, HBA 5, HBD 2, PSA 95.58, QED 0.7
Compound (SMILES): CC(=O)N1CCCc2cc(S(=O)(=O)NC(C(=O)NC(C)c3ccccc3)C(C)C)ccc21
InChIKey: XQWKAZIPMRLLQF-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 457.6, ALogP 3.17, HBA 4, HBD 2, PSA 95.58, QED 0.67
Compound (SMILES): COc1ccc(N2CC(C(=O)Nc3nnc(SCC(=O)N4CCCC4)s3)CC2=O)cc1
InChIKey: GRXMEMMQIKJISI-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 461.57, ALogP 2.25, HBA 8, HBD 1, PSA 104.73, QED 0.5
Compound (SMILES): CC(C)(C)OC(=O)N1Cc2ccccc2C[C@H]1C(=O)NC1CCCC1
InChIKey: OJTGLEFYEYPFOA-KRWDZBQOSA-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 344.46, ALogP 3.41, HBA 3, HBD 1, PSA 58.64, QED 0.89
Compound (SMILES): O=C(CN1c2ccccc2S(=O)(=O)c2ccccc21)Nc1ccccc1Cl
InChIKey: RYKQKXRVOURPMQ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 398.87, ALogP 4.26, HBA 4, HBD 1, PSA 66.48, QED 0.72
Compound (SMILES): COC(=O)c1sc2nc(C)nc(SCC(=O)C(C)(C)C)c2c1C
InChIKey: JANCUGBVEDCSKR-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 352.48, ALogP 3.8, HBA 7, HBD 0, PSA 69.15, QED 0.47
Compound (SMILES): COc1cc(C(=O)N2CCN(C(=O)c3ccco3)CC2)cc(OC)c1OC
InChIKey: WNFJBOGVEQHTLB-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 374.39, ALogP 1.9, HBA 6, HBD 0, PSA 81.45, QED 0.8
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(=O)COC(=O)c4ccco4)cc3)sc2c1
InChIKey: UQMPQEMJRZIKQF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 392.44, ALogP 4.66, HBA 6, HBD 1, PSA 81.43, QED 0.5
Compound (SMILES): Cc1cccc(NC(=O)CCN2C(=O)c3ccccc3S2(=O)=O)c1C
InChIKey: LFLQZNHXEPIVKW-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 358.42, ALogP 2.48, HBA 4, HBD 1, PSA 83.55, QED 0.91
Compound (SMILES): O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCCCCC1
InChIKey: GMZWOYJPEWPJLC-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 382.48, ALogP 1.49, HBA 5, HBD 0, PSA 76.15, QED 0.77
Compound (SMILES): COc1cc([N+](=O)[O-])cc2sc(NC(=O)c3c(F)cccc3F)nc12
InChIKey: FRPHNSCBGAKDID-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 365.32, ALogP 3.74, HBA 6, HBD 1, PSA 94.36, QED 0.56
Compound (SMILES): CC(=O)Oc1ccc2ccccc2c1C(NC(=O)C(C)C)c1cccc([N+](=O)[O-])c1
InChIKey: GOPSOGCVMPFJHB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 406.44, ALogP 4.53, HBA 5, HBD 1, PSA 98.54, QED 0.28
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccco3)o2)cc1
InChIKey: PAKBTZWJGQABNP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 438.47, ALogP 3.8, HBA 7, HBD 1, PSA 118.54, QED 0.47
Compound (SMILES): CC(C)N(C(=O)c1sc2cc([N+](=O)[O-])ccc2c1Cl)C(C)C
InChIKey: WSYWTUBOWGOMKG-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 340.83, ALogP 4.72, HBA 4, HBD 0, PSA 63.45, QED 0.6
Compound (SMILES): CN(CC(=O)Nc1ccccc1Cl)C1CCS(=O)(=O)C1
InChIKey: GHGMEFYNFZOXAH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 316.81, ALogP 1.4, HBA 4, HBD 1, PSA 66.48, QED 0.91
Compound (SMILES): COCC(=O)Nc1cccc2ccccc12
InChIKey: HLXLYOLEZXTERZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 215.25, ALogP 2.42, HBA 2, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): O=C(COC(=O)/C=C/c1ccc2c(c1)OCO2)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: OUEQAWBHSKPOAD-ONNFQVAWSA-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 458.49, ALogP 2.39, HBA 7, HBD 1, PSA 111.24, QED 0.5
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccc(Cl)cc1
InChIKey: GEOWISNUVFADMB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 410.88, ALogP 2.62, HBA 5, HBD 1, PSA 84.94, QED 0.82
Compound (SMILES): CCCc1nn(C)c2c1C(c1ccncc1)C(C#N)=C(N)O2
InChIKey: XKZYLKCRRDMRMP-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 295.35, ALogP 1.99, HBA 6, HBD 1, PSA 89.75, QED 0.93
Compound (SMILES): Cc1occc1C(=O)NNC(=O)c1nn(C)c(=O)c2ccccc12
InChIKey: BTERIAZUMJUYOW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 326.31, ALogP 0.91, HBA 6, HBD 2, PSA 106.23, QED 0.68
Compound (SMILES): Cc1cc([N+](=O)[O-])ccc1NC(=S)NC(=O)C(c1ccccc1)c1ccccc1
InChIKey: MCNFUIAAIRZXOT-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 405.48, ALogP 4.55, HBA 4, HBD 2, PSA 84.27, QED 0.37
Compound (SMILES): Cc1ccc(N2C(=O)c3ccccc3NC2C(C)Cc2ccc3c(c2)OCO3)cc1
InChIKey: FCEQAOWLJKMYGC-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 400.48, ALogP 5, HBA 4, HBD 1, PSA 50.8, QED 0.67
Compound (SMILES): COc1ccc(-c2cc(=O)oc3c(C)c(OC(=O)c4cccs4)ccc23)cc1
InChIKey: LAPIFNRGJPLMSF-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 392.43, ALogP 5.06, HBA 6, HBD 0, PSA 65.74, QED 0.28
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cc(-c4ccccc4Cl)nc4ccccc34)cc2)no1
InChIKey: LVIARRMVVCWSRB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 518.98, ALogP 5.9, HBA 6, HBD 2, PSA 114.19, QED 0.29
Compound (SMILES): Cc1cc(=O)cc(C)n1-c1ccccc1Br
InChIKey: MOCQZYJUMBEOJI-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 278.15, ALogP 3.22, HBA 2, HBD 0, PSA 22, QED 0.78
Compound (SMILES): COc1cccc(CNC(=O)C2CCN(C(=O)c3sccc3-n3cccc3)CC2)c1
InChIKey: YORHZIWCSAWGPD-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 423.54, ALogP 3.72, HBA 5, HBD 1, PSA 63.57, QED 0.66
Compound (SMILES): COc1cc(NC(=O)c2ccccc2F)c(OC)cc1NC(=O)CN1CCCCC1.Cl
InChIKey: HESPTPJHVMVVAR-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 415.47, ALogP 3.52, HBA 5, HBD 2, PSA 79.9, QED 0.72
Compound (SMILES): Cn1c(=O)n(C)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)c(NCc3ccccc3)cc21
InChIKey: WDUYAKHEXKSMGR-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 456.96, ALogP 3.94, HBA 6, HBD 2, PSA 85.13, QED 0.46
Compound (SMILES): O=C(O)c1ccccc1C(=O)Nc1ccc(-n2nccc2C(F)(F)F)cc1
InChIKey: OUFPMNGLEOXUFA-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 7112.6 nM (pChEMBL 5.150000095367432)
Descriptors: MW 375.31, ALogP 3.84, HBA 4, HBD 2, PSA 84.22, QED 0.73
Compound (SMILES): Clc1ccc(CSc2nnc(-c3sccc3-n3cccc3)o2)cc1
InChIKey: BIWVOIIPQBQERK-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 373.89, ALogP 5.53, HBA 6, HBD 0, PSA 43.85, QED 0.43
Compound (SMILES): CCOC(=O)c1cnc(SCC(=O)c2ccc3c(c2)OCCO3)nc1N
InChIKey: QEANRWKAACGVQG-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 375.41, ALogP 1.98, HBA 9, HBD 1, PSA 113.63, QED 0.35
Compound (SMILES): COc1ccc(OC)c(NC(=O)Cn2ccn(-c3ccc(F)cc3)c(=O)c2=O)c1
InChIKey: OXQMHBJDLBEIFB-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 399.38, ALogP 1.79, HBA 7, HBD 1, PSA 91.56, QED 0.64
Compound (SMILES): CCCCc1nnc(NC(=O)CSc2nc(C)cc(O)n2)s1
InChIKey: PSBDDGDOCREDDU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 339.45, ALogP 2.42, HBA 8, HBD 2, PSA 100.89, QED 0.59
Compound (SMILES): Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CSc3nc4ccccc4[nH]3)cc2)n1
InChIKey: OYMIQKHRKDGWPP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 468.56, ALogP 3.5, HBA 7, HBD 3, PSA 129.73, QED 0.35
Compound (SMILES): CC(C)CC(=O)NC(=S)Nc1ccccc1N1CCCC1
InChIKey: UUOFTNXOMNHBLO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 305.45, ALogP 3.15, HBA 3, HBD 2, PSA 44.37, QED 0.84
Compound (SMILES): COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3cccc4cccnc34)CC2)cc1OC
InChIKey: JUJUEJRJYYKZSZ-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 483.59, ALogP 3.01, HBA 6, HBD 1, PSA 97.83, QED 0.53
Compound (SMILES): COc1cc(C(=O)NCCS(=O)(=O)N2CCN(c3ccccc3)CC2)cc(OC)c1OC
InChIKey: CYIAKCUMDJRCJW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 463.56, ALogP 1.59, HBA 7, HBD 1, PSA 97.41, QED 0.6
Compound (SMILES): O=C(O)c1ccc(NCc2nc3cc4ccccc4cc3[nH]2)cc1
InChIKey: KMWYWXCIJWCOFD-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 317.35, ALogP 4.03, HBA 3, HBD 3, PSA 78.01, QED 0.53
Compound (SMILES): COC(=O)c1ccccc1NC(=O)c1cc2ncc(Br)cn2n1
InChIKey: ONENCKZISJXJPS-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 375.18, ALogP 2.53, HBA 6, HBD 1, PSA 85.59, QED 0.71
Compound (SMILES): Cn1c(-c2cccs2)[n+](C)c2ccccc21.[Cl-]
InChIKey: MGZTUUPEBNMOAJ-UHFFFAOYSA-M
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 229.33, ALogP 2.73, HBA 2, HBD 0, PSA 8.81, QED 0.57
Compound (SMILES): COc1ccc(CC(=O)N2CCN(c3ccccn3)CC2)cc1
InChIKey: FXBUIQXTDRWUKN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 311.38, ALogP 1.98, HBA 4, HBD 0, PSA 45.67, QED 0.87
Compound (SMILES): Cc1cc(=O)oc2cc(OCC(=O)NC(Cc3c[nH]c4ccc(O)cc34)C(=O)O)c(Cl)cc12
InChIKey: YQMNGSBOQZDYSX-UHFFFAOYSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 470.87, ALogP 3.13, HBA 6, HBD 4, PSA 141.86, QED 0.3
Compound (SMILES): Cc1c(CC(=O)NCc2ccccc2Cl)c(=O)oc2cc(O)ccc12
InChIKey: IUDYKGMTGBNFLG-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 357.79, ALogP 3.32, HBA 4, HBD 2, PSA 79.54, QED 0.7
Compound (SMILES): O=C(Nc1ccc(CN2CCOCC2)cc1)c1cccc(F)c1
InChIKey: CIPVTEGHZRBICN-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 314.36, ALogP 2.91, HBA 3, HBD 1, PSA 41.57, QED 0.94
Compound (SMILES): O=C(Nc1cc(O)nc2ncnn12)c1ccco1
InChIKey: DITGEVSMVKPCPJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 245.2, ALogP 0.68, HBA 7, HBD 2, PSA 105.55, QED 0.69
Compound (SMILES): CC(C)Cc1nnc(NC(=O)Nc2ccccc2)s1
InChIKey: ZWKDTOBDLFZGGV-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 276.37, ALogP 3.38, HBA 4, HBD 2, PSA 66.91, QED 0.9
Compound (SMILES): COc1cccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCCC2)c2ccncc2)c1
InChIKey: MOZBQPPURPVPRS-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 490.56, ALogP 3.64, HBA 6, HBD 2, PSA 113.77, QED 0.47
Compound (SMILES): CN1CCc2c(sc3nc(NCCO)n(-c4cccc(Cl)c4)c(=O)c23)C1
InChIKey: NKYNIZCIVNKZKV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 390.9, ALogP 2.49, HBA 7, HBD 2, PSA 70.39, QED 0.72
Compound (SMILES): COCc1nnc(NS(=O)(=O)c2ccc(Br)cc2)s1
InChIKey: RINPGKAFIRQSEJ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 364.25, ALogP 2.25, HBA 6, HBD 1, PSA 81.18, QED 0.88
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)CC1
InChIKey: PGZVSOIPGNZNST-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 466.99, ALogP 2.69, HBA 6, HBD 0, PSA 86.96, QED 0.69
Compound (SMILES): COc1ccc(CCNC(=O)c2c(O)c3cccc4c3n(c2=O)CC4)cc1OC
InChIKey: YADSQYSMQQGGOI-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 394.43, ALogP 2.25, HBA 6, HBD 2, PSA 89.79, QED 0.67
Compound (SMILES): COc1cc2ccccc2cc1C(=O)N1CC(C)CC(C)C1
InChIKey: AGNLTKVNPVCFAR-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 297.4, ALogP 3.97, HBA 2, HBD 0, PSA 29.54, QED 0.84
Compound (SMILES): COc1cccc(OC)c1CN(C)C(=O)c1cnccc1C(F)(F)F
InChIKey: FZBUNRKWOMGDAB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 354.33, ALogP 3.39, HBA 4, HBD 0, PSA 51.66, QED 0.83
Compound (SMILES): Cn1c(=S)[nH]c2sc3c(c2c1=O)CCC(C(C)(C)C)C3
InChIKey: ANKXEPGUWATASL-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 308.47, ALogP 3.81, HBA 4, HBD 1, PSA 37.79, QED 0.75
Compound (SMILES): Clc1ccc(Cn2c(-c3cccnc3Cl)nc3ccccc32)c(Cl)c1
InChIKey: OKBJRNOFHSKDDR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 388.69, ALogP 6.11, HBA 3, HBD 0, PSA 30.71, QED 0.4
Compound (SMILES): CC1CC2(CCCC2)Nc2ccc(F)cc21.Cl
InChIKey: DYEOQGQEWUINTN-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 219.3, ALogP 4.06, HBA 1, HBD 1, PSA 12.03, QED 0.69
Compound (SMILES): Cn1nc(-c2ccc(C(=O)Nc3cccc(Cl)c3)cc2)c2ccccc2c1=O
InChIKey: XCFPDJFGGSUUBS-UHFFFAOYSA-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. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 = 57900 nM (pChEMBL 4.239999771118164)
Descriptors: MW 389.84, ALogP 4.51, HBA 4, HBD 1, PSA 63.99, QED 0.56
Compound (SMILES): CCn1c(SCC(=O)N2CCCc3ccccc32)nnc1-c1cccs1
InChIKey: DGZQZYOFQABLGA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 384.53, ALogP 4.1, HBA 6, HBD 0, PSA 51.02, QED 0.62
Compound (SMILES): COc1ccccc1N=C(S)NCCc1ccc(Cl)cc1
InChIKey: ITUNOIPEXGWZFL-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 320.85, ALogP 4.1, HBA 2, HBD 2, PSA 33.62, QED 0.49
Compound (SMILES): CC(=O)Nc1cc(C(=O)N2CCc3ccccc3C2)ccc1Sc1ccc(Cl)cc1
InChIKey: AZCZUJXXZVCYCZ-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 436.96, ALogP 5.65, HBA 3, HBD 1, PSA 49.41, QED 0.57
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(N2CCOCC2)cc1
InChIKey: QCCAWVKDBMNMRJ-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 377.42, ALogP 2.54, HBA 6, HBD 1, PSA 101.78, QED 0.63
Compound (SMILES): N#CCCN1CCN(C(=O)c2c(N)no[n+]2[O-])CC1
InChIKey: BCXMGIBSWTWNPP-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 266.26, ALogP -1.44, HBA 7, HBD 1, PSA 126.33, QED 0.66
Compound (SMILES): Clc1ccc(-c2nnc3n2CCCCC3)cc1
InChIKey: PHGMTQJBXXFRJO-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 247.73, ALogP 3.32, HBA 3, HBD 0, PSA 30.71, QED 0.77
Compound (SMILES): Cc1cc(NC(=O)COC(=O)C2CCN(S(=O)(=O)c3cccc(Cl)c3Cl)CC2)no1
InChIKey: SODAAJHGHFLTEZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 476.34, ALogP 2.87, HBA 7, HBD 1, PSA 118.81, QED 0.64