lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(c1ccccc1)n1cc(C(=O)NCCN2CCOCC2)nn1
InChIKey: NLHWMEWMHJEJLD-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 329.4, ALogP 0.95, HBA 6, HBD 1, PSA 72.28, QED 0.85
Compound (SMILES): c1cncc(-c2nc(-c3ccco3)cs2)c1
InChIKey: MUTUUTTVBDBCGI-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 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 228.28, ALogP 3.47, HBA 4, HBD 0, PSA 38.92, QED 0.67
Compound (SMILES): COc1ccc(NC(=O)c2cc(-c3ccco3)nc3ccccc23)cc1S(=O)(=O)N1CCOCC1
InChIKey: BXMFBVSLAAZQII-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 493.54, ALogP 3.78, HBA 7, HBD 1, PSA 110.97, QED 0.44
Compound (SMILES): Cc1cc(C)nc(N=C(N)Nc2ccc(S(=O)(=O)O)cc2)n1
InChIKey: DOBPFNKCYLZEAB-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 = 398107.2 nM (pChEMBL 3.4000000953674316)
Descriptors: MW 321.36, ALogP 1.4, HBA 5, HBD 3, PSA 130.56, QED 0.44
Compound (SMILES): Cc1[nH]c2ccc(F)cc2c1CCN(Cc1ccco1)C(S)=NC(C)(C)C
InChIKey: MTBQWEMRWFBDHH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 387.52, ALogP 5.34, HBA 2, HBD 2, PSA 44.53, QED 0.35
Compound (SMILES): Cc1ccc(-c2nn3c(C)nnc3c3ccccc23)cc1S(=O)(=O)N1CCN(CCO)CC1
InChIKey: YPZSHIURJOTAPW-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 466.57, ALogP 1.86, HBA 8, HBD 1, PSA 103.93, QED 0.48
Compound (SMILES): O=C(NC1CCN(C(=S)NCc2ccco2)CC1)C12CC3CC(CC(C3)C1)C2
InChIKey: QAPOTAXARTXORC-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 401.58, ALogP 3.45, HBA 3, HBD 2, PSA 57.51, QED 0.76
Compound (SMILES): Cc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)N3CCN(C(=O)c4ccco4)CC3)cc12
InChIKey: CLYPJYVFRFFATM-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 454.94, ALogP 4.24, HBA 6, HBD 0, PSA 71.58, QED 0.46
Compound (SMILES): CCn1nc(C)c2c(-c3ccccc3)cc(=O)n(C(C)C(=O)NCCc3ccccc3)c21
InChIKey: AKDUBDLAAMSIDK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 428.54, ALogP 4.11, HBA 5, HBD 1, PSA 68.92, QED 0.48
Compound (SMILES): Cc1ccccc1NC(=O)c1cccnc1
InChIKey: VORCCRLLTRBNGY-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 212.25, ALogP 2.64, HBA 2, HBD 1, PSA 41.99, QED 0.83
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COc1ncnc2ccccc12
InChIKey: GCHARMKFSQRDDL-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 442.5, ALogP 1.98, HBA 7, HBD 1, PSA 110.72, QED 0.62
Compound (SMILES): O=C1CCCN2N=C(SCC(=O)N3N=C(c4ccc(Br)cc4)CC3c3ccc(F)cc3)SC2=N1
InChIKey: OUVRBKQDWVKDRG-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 560.47, ALogP 5, HBA 7, HBD 0, PSA 77.7, QED 0.53
Compound (SMILES): CN(C)c1ncc2nc(-c3cc(F)cc(F)c3)c(=O)n(CCc3ccccc3)c2n1
InChIKey: MTFYQEHONXFIFA-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 407.42, ALogP 3.44, HBA 6, HBD 0, PSA 63.91, QED 0.51
Compound (SMILES): O=C(c1ccc(C(F)(F)F)cc1)N1CCC(c2nc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)no2)CC1
InChIKey: QOFFEJKQHXGZDN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 534.56, ALogP 4.56, HBA 6, HBD 0, PSA 96.61, QED 0.48
Compound (SMILES): O=C(CCN1CCc2ccccc2C1)Nc1ccccc1F
InChIKey: KCENAYZKEVDPSD-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 298.36, ALogP 3.21, HBA 2, HBD 1, PSA 32.34, QED 0.94
Compound (SMILES): COc1ccc([C@]23Cc4ccccc4[C@H](O2)C2=C(CC(C)(C)CC2=O)O3)cc1
InChIKey: WZIHLUPDKLEWJS-UPVQGACJSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 376.45, ALogP 4.84, HBA 4, HBD 0, PSA 44.76, QED 0.75
Compound (SMILES): Cc1ccc(N2C(=O)C3C4C=CC(CC4)C3C2=O)c([N+](=O)[O-])c1
InChIKey: BVUUQMPZCQAOIE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 312.33, ALogP 2.6, HBA 4, HBD 0, PSA 80.52, QED 0.36
Compound (SMILES): Cc1cc(N2CC(=O)N(CCc3ccccc3)C(=O)C2)n2ncnc2n1
InChIKey: HCLLNKNCTGRTQE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 350.38, ALogP 0.85, HBA 7, HBD 0, PSA 83.7, QED 0.65
Compound (SMILES): Cc1ccc(N2CCCn3c2nc2c3c(=O)n(CCN3CCOCC3)c(=O)n2C)cc1
InChIKey: ABEYNYNDUXNRRY-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 424.51, ALogP 1.08, HBA 9, HBD 0, PSA 77.53, QED 0.62
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)NC(C)c1c(-n2cccc2)sc(C)c1C
InChIKey: JIBGJORHXCLWIX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 411.53, ALogP 5.22, HBA 5, HBD 2, PSA 72.36, QED 0.55
Compound (SMILES): Cc1ccc(-c2noc(CCCOc3ccc(Cl)cc3Cl)n2)cc1
InChIKey: ZCSIUNWZMOMFJG-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 363.24, ALogP 5.36, HBA 4, HBD 0, PSA 48.15, QED 0.55
Compound (SMILES): COc1ccc2cc(C3c4cc(OC)c(OC)cc4CCN3C(=O)c3ccco3)c(O)nc2c1
InChIKey: FSXACQMHHAOYGC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 460.49, ALogP 4.35, HBA 7, HBD 1, PSA 94.26, QED 0.47
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2ccc3c(c2)N(CC)CCS3)CC1
InChIKey: RMSYGDVBGVIWJK-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 363.48, ALogP 2.53, HBA 5, HBD 0, PSA 53.09, QED 0.83
Compound (SMILES): O=C(O)c1ccc(N=NN2CCCCCC2)cc1
InChIKey: QOVOHIYHKSUPHO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 247.3, ALogP 3.26, HBA 3, HBD 1, PSA 65.26, QED 0.83
Compound (SMILES): COC(=O)[C@@H]1C[C@@]2(O)[C@H](O)[C@H](O)[C@H](O)C[C@H]2N1Cc1ccc(N2CCN(C)CC2)cc1
InChIKey: YJXAOCNLLKCKPC-QDRUEPRISA-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 435.52, ALogP -1.23, HBA 9, HBD 4, PSA 116.94, QED 0.43
Compound (SMILES): CC[C@H](C(=O)[C@H](C)[C@H](O)[C@H](C)CCc1ccc(C)c(O)c1C(=O)[O-])[C@H]1O[C@](CC)([C@@H]2CC[C@@](O)(CC)[C@H](C)O2)C[C@H]1C.[Na+]
InChIKey: RDHDUYAKDYQPEW-XKXXFSTKSA-M
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 590.8, ALogP 5.84, HBA 7, HBD 4, PSA 133.52, QED 0.23
Compound (SMILES): COCCSc1ccccc1C(=O)Nc1nnc(C)s1
InChIKey: YRNRMTXPKCSCRY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 309.42, ALogP 2.84, HBA 6, HBD 1, PSA 64.11, QED 0.66
Compound (SMILES): Cc1cc(NC(=O)COC(=O)C2CCN(C(=O)c3ccc(Cl)cc3)CC2)no1
InChIKey: OOPSFCTZUGIYCW-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 405.84, ALogP 2.67, HBA 6, HBD 1, PSA 101.74, QED 0.77
Compound (SMILES): CCCCn1c(=N)n(CC(O)c2ccccc2)c2ccccc21.Cl
InChIKey: FKTVNMXSDKQFHN-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 309.41, ALogP 3.46, HBA 4, HBD 2, PSA 53.94, QED 0.72
Compound (SMILES): Cc1ccccc1NC(=O)COc1ccc2oc3c(c2c1)CCCC3
InChIKey: FRVXVIRYWSFYDA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 335.4, ALogP 4.64, HBA 3, HBD 1, PSA 51.47, QED 0.76
Compound (SMILES): COc1ccc(-n2nc(C(=O)O)cc2-c2ccccc2)cc1
InChIKey: JTDIEDQRYAXLPI-UHFFFAOYSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to RPA70N protein (unknown origin) incubated for 1 hr using FITC-ATRIP/FITC-ATRIP2 peptide probe by fluorescence polarization anisotropy assay
Measurement: Kd > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 294.31, ALogP 3.25, HBA 4, HBD 1, PSA 64.35, QED 0.8
Compound (SMILES): O=C(Cc1ccccc1)NCc1ccc2c(c1)OCO2
InChIKey: GNHFNTQRDWVNEH-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 269.3, ALogP 2.27, HBA 3, HBD 1, PSA 47.56, QED 0.93
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2cc(OC(C)=O)cc(C(=O)Nc3cc(OC)ccc3OC)c2)c1
InChIKey: UXFCSBJMDVNENI-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 = 125892.5 nM (pChEMBL 3.9000000953674316)
Descriptors: MW 494.5, ALogP 4.15, HBA 8, HBD 2, PSA 121.42, QED 0.34
Compound (SMILES): O=C(NCCc1ccccc1)C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1
InChIKey: HLZJWLNQDVTJHI-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 437.56, ALogP 1.14, HBA 5, HBD 1, PSA 88.18, QED 0.72
Compound (SMILES): c1coc(CNc2nc(-c3ccncc3)cs2)c1
InChIKey: NVBNLWGCRFMOIU-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 257.32, ALogP 3.41, HBA 5, HBD 1, PSA 50.95, QED 0.78
Compound (SMILES): CC(=O)c1ccc(NC(S)=Nc2cccc3ccccc23)cc1
InChIKey: MKHKACFWXKEBBF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 320.42, ALogP 5.07, HBA 2, HBD 2, PSA 41.46, QED 0.31
Compound (SMILES): Cl.Cl.OC(CN1CCNCC1)Cn1c2ccc(Br)cc2c2cc(Br)ccc21
InChIKey: HWFKCAFKXZFOQT-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 467.21, ALogP 3.59, HBA 4, HBD 2, PSA 40.43, QED 0.62
Compound (SMILES): CCCC(=O)c1cc2c(cc1NC(=O)CC)OCCO2
InChIKey: VNQJKJOLUYATBG-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 277.32, ALogP 2.79, HBA 4, HBD 1, PSA 64.63, QED 0.84
Compound (SMILES): COc1ccc(-c2n[nH]c(SCC(=O)Nc3cccc(S(N)(=O)=O)c3)n2)cc1
InChIKey: WRHZNAFIHBQQIV-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 419.49, ALogP 1.86, HBA 7, HBD 3, PSA 140.06, QED 0.5
Compound (SMILES): Fc1cccc(NC(S)=NC2CCCCCCC2)c1
InChIKey: JJIGUILFLPMMBQ-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 280.41, ALogP 4.64, HBA 1, HBD 2, PSA 24.39, QED 0.46
Compound (SMILES): COc1ccc(CNC(=O)c2nc(S(=O)(=O)Cc3ccccc3)ncc2Cl)cc1
InChIKey: LIXIMQZHDCMBFG-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 431.9, ALogP 3.04, HBA 6, HBD 1, PSA 98.25, QED 0.58
Compound (SMILES): COc1ccc(CN2C(=O)c3ccccc3C2C(=O)NCCc2ccccc2)c(OC)c1
InChIKey: VMCGPAOHICETNV-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 430.5, ALogP 3.76, HBA 4, HBD 1, PSA 67.87, QED 0.59
Compound (SMILES): CC(C)NC(=O)c1ccc2c(=O)n(Cc3ccco3)c(=S)[nH]c2c1
InChIKey: SOQVQAIFHYWFDE-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 343.41, ALogP 2.84, HBA 5, HBD 2, PSA 80.03, QED 0.71
Compound (SMILES): CC(O)c1cccc(NC2=CC(=O)CC(C)(C)C2)c1
InChIKey: IAQKICVOLFFXHO-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 259.35, ALogP 3.42, HBA 3, HBD 2, PSA 49.33, QED 0.87
Compound (SMILES): O=C1/C(=C\c2ccc3c(c2)OCO3)CCC/C1=C/c1ccc2c(c1)OCO2
InChIKey: FSKXKUGPSKOGHB-JCDHFMOQSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 362.38, ALogP 4.36, HBA 5, HBD 0, PSA 53.99, QED 0.74
Compound (SMILES): COc1ccc(C2C(C(C)=O)=C(O)C(=O)N2c2ccc(F)cc2)cc1
InChIKey: KAHAVDPIYHSQCH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 341.34, ALogP 3.32, HBA 4, HBD 1, PSA 66.84, QED 0.93
Compound (SMILES): Clc1ccc(SCc2cn3ccsc3n2)cc1
InChIKey: XGAGHBMKLFTMNK-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 280.81, ALogP 4.34, HBA 4, HBD 0, PSA 17.3, QED 0.66
Compound (SMILES): COc1ccc(N(CC(=O)NC2CCCCC2)C(=O)CNC(=O)c2cccs2)cc1OC
InChIKey: LBNONKRZSXZZPQ-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 459.57, ALogP 2.98, HBA 6, HBD 2, PSA 96.97, QED 0.6
Compound (SMILES): Cc1ccc(SCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)cc1C
InChIKey: ROVSBAKPAOVJPX-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 372.45, ALogP 3.52, HBA 5, HBD 2, PSA 76.66, QED 0.8
Compound (SMILES): Cc1ccc(Nc2c(-c3ccc(N4CCOCC4)cc3)nc3ncccn23)cc1C
InChIKey: BHHCPMKJXHGTDO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 399.5, ALogP 4.59, HBA 6, HBD 1, PSA 54.69, QED 0.54
Compound (SMILES): Cc1ccc(C)c(N2CCN(c3nc4ccccc4c4nc(-c5cccnc5)nn34)CC2)c1
InChIKey: JRHDYCFEIZIRTO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 435.54, ALogP 4.28, HBA 7, HBD 0, PSA 62.45, QED 0.42
Compound (SMILES): O=C(Nc1ccccc1)ON=C1CCCC1
InChIKey: LCKHLRANAFSULA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 218.26, ALogP 3.17, HBA 3, HBD 1, PSA 50.69, QED 0.61
Compound (SMILES): Cc1cccn2cc(-c3ccc4c(c3)NC(=O)CO4)nc12
InChIKey: AWEZISKTYGYLFR-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 279.3, ALogP 2.64, HBA 4, HBD 1, PSA 55.63, QED 0.74
Compound (SMILES): COc1ccccc1CNC(=O)COC(=O)c1ccc([N+](=O)[O-])o1
InChIKey: UBMVUXUDXAPYCI-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 334.28, ALogP 1.67, HBA 7, HBD 1, PSA 120.91, QED 0.46
Compound (SMILES): Cc1cccc(NC(S)=NCc2ccc3c(c2)OCO3)c1
InChIKey: GQYXPXDMRGYTMR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 300.38, ALogP 3.62, HBA 3, HBD 2, PSA 42.85, QED 0.52
Compound (SMILES): CCOCCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2C1c1ccc(CC)cc1
InChIKey: UFZQQLHNRYDIBP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 405.5, ALogP 4.32, HBA 4, HBD 2, PSA 78.45, QED 0.55
Compound (SMILES): Cc1ccc2oc(NC(=O)N3CCOCC3)cc(=O)c2c1
InChIKey: QMEPDSFNMOSZLK-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 288.3, ALogP 1.97, HBA 4, HBD 1, PSA 71.78, QED 0.87
Compound (SMILES): CCCN(C(=O)C1=COCCO1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: NDXVZUZKEXWOIA-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 386.41, ALogP 0.8, HBA 7, HBD 2, PSA 119.65, QED 0.76
Compound (SMILES): CCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1-c1ccco1
InChIKey: PRCWUNIWRNXLMG-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 386.43, ALogP 2.7, HBA 8, HBD 1, PSA 91.41, QED 0.62
Compound (SMILES): CC(N=C(S)NCCN1CCOCC1)C12CC3CC(CC(C3)C1)C2
InChIKey: KMFOWMZNQZGALG-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 351.56, ALogP 2.8, HBA 3, HBD 2, PSA 36.86, QED 0.45
Compound (SMILES): CC(=O)Nc1ccc(-c2csc(Nc3cc(C)ccn3)n2)cc1
InChIKey: GNFJTRBLUFVMGS-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 324.41, ALogP 4.22, HBA 5, HBD 2, PSA 66.91, QED 0.75
Compound (SMILES): Cc1cc(C)c(/C=C/c2onc(C)c2S(=O)(=O)N2CCC(C(=O)Nc3ccc(Cl)cc3C)CC2)c(C)c1
InChIKey: BRRQNODDIQYIJI-VQHVLOKHSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 542.1, ALogP 6.08, HBA 5, HBD 1, PSA 92.51, QED 0.41
Compound (SMILES): Cc1cc(NC(=O)c2cc(-c3cccnc3)nc3c(C)c(C)ccc23)no1
InChIKey: SAGYMJMERBAYPA-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 358.4, ALogP 4.46, HBA 5, HBD 1, PSA 80.91, QED 0.58
Compound (SMILES): Cc1ccc(C(=O)NC(=C(Cl)Cl)S(=O)(=O)c2ccccc2)cc1
InChIKey: SVDUYLJULSXDKI-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 370.26, ALogP 3.8, HBA 3, HBD 1, PSA 63.24, QED 0.89
Compound (SMILES): Cc1nnc(Nc2ccc(Cl)cc2)s1
InChIKey: LVBWORXHLYVCOL-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 225.7, ALogP 3.24, HBA 4, HBD 1, PSA 37.81, QED 0.85
Compound (SMILES): COc1ccc2c(c1OC)C(=O)N(c1ccccn1)C2
InChIKey: DHWRTJZCKSUJII-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 270.29, ALogP 2.26, HBA 4, HBD 0, PSA 51.66, QED 0.86
Compound (SMILES): N#C/C(C(=O)NCc1ccccc1)=C1/N=C(NC(=O)c2ccco2)c2ccccc21
InChIKey: ZKTDZLWZNGWASN-ZZEZOPTASA-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 396.41, ALogP 3.02, HBA 5, HBD 2, PSA 107.49, QED 0.52
Compound (SMILES): COCCNC(=O)C(c1cccs1)N(C(=O)Cn1nnc2ccccc21)c1ccc(OC)cc1
InChIKey: DEUZIIAHZGMNLS-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 479.56, ALogP 3.04, HBA 8, HBD 1, PSA 98.58, QED 0.35
Compound (SMILES): O=C(NCCN1C(=O)S/C(=C\c2ccc(Cl)c(Cl)c2)C1=O)c1cnccn1
InChIKey: CUDFIWPXLPAOFN-ZSOIEALJSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 423.28, ALogP 3.25, HBA 6, HBD 1, PSA 92.26, QED 0.74
Compound (SMILES): CC12C=C(/C=C/c3ccc(Br)cc3)C(C)(C1)[C@H](c1ccc(Br)cc1)CC2=O
InChIKey: GDQGTPVZVADRGG-NKKNFLPQSA-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 486.25, ALogP 7.32, HBA 1, HBD 0, PSA 17.07, QED 0.44
Compound (SMILES): O=C(Nc1ccc(-c2csc(-c3ccccc3)n2)cc1)c1ccccc1
InChIKey: XPUBUHIUUWTNML-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 356.45, ALogP 5.73, HBA 3, HBD 1, PSA 41.99, QED 0.51
Compound (SMILES): CC(Cc1ccccc1)C(=O)NCc1ccncc1
InChIKey: JMWMCGRDMGWQSL-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 254.33, ALogP 2.58, HBA 2, HBD 1, PSA 41.99, QED 0.89
Compound (SMILES): O=C(CSC1=Nc2ccccc2C2=NC(CC(=O)NC3CCCCC3)C(=O)N12)Nc1ccc(F)cc1
InChIKey: HGQFZUFQBHCLJI-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 507.59, ALogP 4, HBA 6, HBD 2, PSA 103.23, QED 0.62
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(c3ncnc4sccc34)CC2)cc1
InChIKey: UCXFZCYGDIJXGH-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 374.49, ALogP 2.51, HBA 6, HBD 0, PSA 66.4, QED 0.7
Compound (SMILES): CCOC(=O)c1cnn(-c2ncnc3sc4c(c23)CCC4)c1N
InChIKey: YIQALKFLIBWQFK-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 329.39, ALogP 2.12, HBA 8, HBD 1, PSA 95.92, QED 0.74
Compound (SMILES): CNC(=S)N(Cc1cccs1)Cc1cc2ccc(OC)cc2nc1O
InChIKey: CAIBJUQZYIDGTD-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 373.5, ALogP 3.52, HBA 5, HBD 2, PSA 57.62, QED 0.67
Compound (SMILES): CCCCn1nnc(N(C(=O)c2cccs2)C(=O)c2cccs2)n1
InChIKey: KGSRYOUTAFUTIJ-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 361.45, ALogP 3.08, HBA 8, HBD 0, PSA 80.98, QED 0.63
Compound (SMILES): CCOC(=O)c1c(N)sc2c(OCC)c(Br)ccc12
InChIKey: KSIZMUBFKCWQRO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 344.23, ALogP 3.82, HBA 5, HBD 1, PSA 61.55, QED 0.86
Compound (SMILES): O=C(CSc1nc2ccccc2c(=O)n1CC1CCCO1)NCc1ccc2c(c1)OCO2
InChIKey: JZQBYBFYKNHICU-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 453.52, ALogP 2.71, HBA 8, HBD 1, PSA 91.68, QED 0.43
Compound (SMILES): O=C(Cc1cccs1)NCc1cccc(C(F)(F)F)c1
InChIKey: SJAVSGRPTJXTFR-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 299.32, ALogP 3.63, HBA 2, HBD 1, PSA 29.1, QED 0.92
Compound (SMILES): COc1ccc(NC(=O)c2cc(C3CC3)on2)c(OC)c1
InChIKey: HRYLDWKEYKUHNT-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 288.3, ALogP 2.82, HBA 5, HBD 1, PSA 73.59, QED 0.92
Compound (SMILES): Cc1ccc(NC(=O)Cc2nnc(SCC(=O)NC3CCCC3)n2C)cc1
InChIKey: PLNUKBPFZLIEDV-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 387.51, ALogP 2.46, HBA 6, HBD 2, PSA 88.91, QED 0.71
Compound (SMILES): N#Cc1ccc(CN2CC[C@@]3(CCCN(S(=O)(=O)c4ccccc4)C3)C2)cc1
InChIKey: MFRUPSPDHMUJND-QFIPXVFZSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 395.53, ALogP 3.24, HBA 4, HBD 0, PSA 64.41, QED 0.8
Compound (SMILES): CC1(C)C(=O)OC(c2c(F)c(F)c(F)c(F)c2F)C2(CCCCC2)C1=O
InChIKey: LJAQTGKCFCYCJV-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 4167.44 nM (pChEMBL 5.380000114440918)
Descriptors: MW 376.32, ALogP 4.53, HBA 3, HBD 0, PSA 43.37, QED 0.24
Compound (SMILES): CC(NCc1ccc(F)cc1)=C1C(=O)N(C)C(=O)N(C)C1=O
InChIKey: OHDYUGCPIPXRLL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 305.31, ALogP 1.24, HBA 4, HBD 1, PSA 69.72, QED 0.67
Compound (SMILES): Cc1ccc2cc(C#N)c(N3CCCN(S(=O)(=O)c4ccc(F)cc4)CC3)nc2c1
InChIKey: OYXNTGKDPMTGOV-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 424.5, ALogP 3.46, HBA 5, HBD 0, PSA 77.3, QED 0.64
Compound (SMILES): O=C(Nc1ccc2ccccc2c1)c1cccc(F)c1
InChIKey: OXGMICTZZCSSFC-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 265.29, ALogP 4.23, HBA 1, HBD 1, PSA 29.1, QED 0.74
Compound (SMILES): Cc1ccc([C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@]3(Cc4ccccc4)C(=O)N(Cc4ccccc4)CC(=O)N23)o1
InChIKey: JCYXNEHTXDIBJO-DOUCHOMGSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 497.55, ALogP 2.73, HBA 5, HBD 0, PSA 91.14, QED 0.51