lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1NC(=O)C(C)N1CCN(C(=O)c2ccco2)CC1
InChIKey: AGRZNUDYTXAQTF-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 402.41, ALogP 1.98, HBA 7, HBD 1, PSA 118.16, QED 0.58
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc3oc(=O)c4[nH]c(=O)c(=O)n(C)c4c3c2)cc1
InChIKey: NEKWOFOCHXTXHW-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 429.41, ALogP 1.14, HBA 8, HBD 2, PSA 140.47, QED 0.28
Compound (SMILES): O=C(COC(=O)c1ccc(Br)o1)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIKey: ZVYFDCBSYFZFHW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 485.36, ALogP 3.4, HBA 6, HBD 1, PSA 105.92, QED 0.63
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)c2c(C)ccc(S(=O)(=O)NC(C)(C)C)c2C)cc1
InChIKey: NSGUAKINHHSWMG-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 424.59, ALogP 3.51, HBA 4, HBD 1, PSA 83.55, QED 0.8
Compound (SMILES): COc1cccc(CSc2nnnn2-c2ccc(O)cc2)c1
InChIKey: RPFUUGTXMJYBLL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 314.37, ALogP 2.67, HBA 7, HBD 1, PSA 73.06, QED 0.73
Compound (SMILES): CCCN1C(=O)c2ccc(C(=O)NCc3ccco3)cc2C1=O
InChIKey: KLAKTBJHBDQVEA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 312.32, ALogP 2.22, HBA 4, HBD 1, PSA 79.62, QED 0.86
Compound (SMILES): Cc1nn(C)c(C(=O)Nc2ccc(Br)cc2F)c1Br
InChIKey: FPWLYZKKRYECPM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 391.04, ALogP 3.64, HBA 3, HBD 1, PSA 46.92, QED 0.85
Compound (SMILES): COc1ccc(C2NN=C(c3ccc(C)cc3)S2)cc1
InChIKey: WHIKUWRYYARDGQ-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 284.38, ALogP 3.7, HBA 4, HBD 1, PSA 33.62, QED 0.93
Compound (SMILES): O=C1c2cccc3c(O)ccc(c23)C(=O)N1Cc1ccccc1
InChIKey: WJOXYTHYWUBLQU-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 303.32, ALogP 3.34, HBA 3, HBD 1, PSA 57.61, QED 0.74
Compound (SMILES): Cc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3C)cc2)o1
InChIKey: AHMPDXQALKPONO-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 364.43, ALogP 2.19, HBA 6, HBD 1, PSA 105.4, QED 0.89
Compound (SMILES): COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NC2CCCC2)c2ccc(F)cc2)c(OC)c1
InChIKey: LIXWZDGCEZTFCX-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 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 541.61, ALogP 3.43, HBA 8, HBD 3, PSA 149.87, QED 0.38
Compound (SMILES): CSc1ncc(Cl)c(C(=O)Nc2cccc3ccccc23)n1
InChIKey: FXIUWRHUNXGBBS-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 329.81, ALogP 4.26, HBA 4, HBD 1, PSA 54.88, QED 0.58
Compound (SMILES): COc1cccc(C(C#N)N2CCCCC2)c1O
InChIKey: QXMYSEITVKCXRB-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 246.31, ALogP 2.45, HBA 4, HBD 1, PSA 56.49, QED 0.89
Compound (SMILES): COc1cccc(C2NC(=O)NC(C)=C2C(=O)OCC2CCCO2)c1
InChIKey: JGEQJKLLMFRWFJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 346.38, ALogP 2.05, HBA 5, HBD 2, PSA 85.89, QED 0.8
Compound (SMILES): Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1cccc(S(=O)(=O)NCc2ccco2)c1
InChIKey: DHEOFDCBWHERGO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 489.91, ALogP 4.77, HBA 6, HBD 2, PSA 114.44, QED 0.39
Compound (SMILES): CCOc1ccc2[nH]c(SCC(=O)NCc3ccccc3)nc2c1
InChIKey: ZQNPIMUZKYDZLA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 341.44, ALogP 3.37, HBA 4, HBD 2, PSA 67.01, QED 0.65
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(=O)CCS(=O)(=O)c2cccc3nonc23)CC1
InChIKey: PTANRCXZRPKOCY-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 448.93, ALogP 2.7, HBA 7, HBD 0, PSA 96.61, QED 0.59
Compound (SMILES): Cc1nc2c(C(=O)O)cnn2c(C)c1Cc1ccccc1F
InChIKey: RZRCCDPNNDQDME-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 299.31, ALogP 2.77, HBA 4, HBD 1, PSA 67.49, QED 0.81
Compound (SMILES): Cc1nc2sc3c(c2c(=N)n1N)CCCC3
InChIKey: QBNDSOGYMBFNTN-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 234.33, ALogP 1.48, HBA 5, HBD 2, PSA 67.69, QED 0.68
Compound (SMILES): CC(C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccc([N+](=O)[O-])cc1
InChIKey: BIFWVGRHMXQOFP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 397.43, ALogP 2.77, HBA 6, HBD 0, PSA 85.15, QED 0.57
Compound (SMILES): CCn1cc(C(=O)Nc2sc(C)c(C)c2C(=O)OC)cn1
InChIKey: SCGWZOYPLUBPDQ-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 307.38, ALogP 2.62, HBA 6, HBD 1, PSA 73.22, QED 0.88
Compound (SMILES): CN1c2ccccc2-c2nc3ccccc3n2C1c1ccncc1
InChIKey: HHDYYTVALIONSZ-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 312.38, ALogP 4.1, HBA 4, HBD 0, PSA 33.95, QED 0.53
Compound (SMILES): Cc1cc(O)[nH]c2nnc(-c3ccccc3)c1-2
InChIKey: GVUZTAQXZLRFAL-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 225.25, ALogP 2.59, HBA 3, HBD 2, PSA 61.8, QED 0.67
Compound (SMILES): Cc1ccc(NC(=O)COc2ccc(-n3ccnc3)cc2)cc1Cl
InChIKey: NLXVAPVDQSBRSV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 341.8, ALogP 3.85, HBA 4, HBD 1, PSA 56.15, QED 0.77
Compound (SMILES): CCOC(=O)C1=NN(N=O)C2(CC(=O)N(c3cc(C)cc(C)c3)C2=O)C1
InChIKey: QPPRGLFVGFFXKF-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 358.35, ALogP 1.61, HBA 7, HBD 0, PSA 108.71, QED 0.46
Compound (SMILES): O=c1cc(-c2ccccc2Cl)oc2c(NS(=O)(=O)c3ccccc3OC(F)(F)F)ccc(O)c12
InChIKey: IKLZZXGYISJRGG-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 511.86, ALogP 5.52, HBA 6, HBD 2, PSA 105.84, QED 0.34
Compound (SMILES): Cc1ccc(/C=C/C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1
InChIKey: DYXFPGGHIVODGU-MDZDMXLPSA-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 374.41, ALogP 4.38, HBA 2, HBD 0, PSA 23.55, QED 0.74
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2nc3ccccc3[nH]2)c1
InChIKey: VBTBIOUHEYUSJG-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 440.91, ALogP 4.29, HBA 4, HBD 2, PSA 95.16, QED 0.48
Compound (SMILES): COc1cc(C(C)=O)ccc1OCC(=O)c1cc(C)n(C2CC2)c1C
InChIKey: GZLFSVRFNIJACX-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 341.41, ALogP 3.91, HBA 5, HBD 0, PSA 57.53, QED 0.72
Compound (SMILES): O=C1c2ccccc2CN1CCNS(=O)(=O)c1ccc2ccccc2c1
InChIKey: KXQABIGVUBBUQW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 366.44, ALogP 2.77, HBA 3, HBD 1, PSA 66.48, QED 0.76
Compound (SMILES): CN1c2ccccc2C(C)(C)[C@]12C=Cc1cc(O)ccc1O2
InChIKey: UHRBDHPBCHWWAG-LJQANCHMSA-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 293.37, ALogP 3.92, HBA 3, HBD 1, PSA 32.7, QED 0.8
Compound (SMILES): C=CCn1c(COc2ccc(F)cc2)nnc1SCC(=O)NC(=O)NCc1ccco1
InChIKey: KUHFYDWKHMVTND-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 445.48, ALogP 2.89, HBA 8, HBD 2, PSA 111.28, QED 0.36
Compound (SMILES): COc1ccc(C(=O)Nc2ncc3c(n2)-c2ccccc2CC3)cc1
InChIKey: LTVQIFFBUBKSPP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 331.38, ALogP 3.5, HBA 4, HBD 1, PSA 64.11, QED 0.8
Compound (SMILES): Cc1ccc(S(=O)(=O)C2(C(=O)O)CCCC2)cc1C
InChIKey: OLJLBERQLGMFSY-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 282.36, ALogP 2.47, HBA 3, HBD 1, PSA 71.44, QED 0.92
Compound (SMILES): COc1cc(-c2nnc(-c3ccccc3)o2)cc(OC)c1OC
InChIKey: FSBUWEPMXPKRBG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 312.33, ALogP 3.43, HBA 6, HBD 0, PSA 66.61, QED 0.72
Compound (SMILES): Cn1ncc(Cl)c1C(=O)NC1C2CC3CC(C2)CC1C3
InChIKey: BGWNFDXSFCUDOA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 293.8, ALogP 2.63, HBA 3, HBD 1, PSA 46.92, QED 0.91
Compound (SMILES): O=C(c1ccc([N+](=O)[O-])cc1)N(C1=NCCCCS1)c1ccccc1
InChIKey: KGRWKVWEOQGIKG-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 355.42, ALogP 4.12, HBA 5, HBD 0, PSA 75.81, QED 0.61
Compound (SMILES): Cc1nnc(SCC(=O)N2CCCCCC2)n(N)c1=O
InChIKey: WVORHUMKVAOOPD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 297.38, ALogP 0.16, HBA 7, HBD 1, PSA 94.11, QED 0.63
Compound (SMILES): Clc1ccc(-c2ccc(SCc3ccccn3)nn2)cc1
InChIKey: ANGJLDWAVZOCAK-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 313.81, ALogP 4.48, HBA 4, HBD 0, PSA 38.67, QED 0.67
Compound (SMILES): Cc1ccc(NC2=NCC(=O)N2Cc2ccc3c(c2)OCO3)cc1
InChIKey: WYIOOBVUHCPWTN-UHFFFAOYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 323.35, ALogP 2.53, HBA 5, HBD 1, PSA 63.16, QED 0.94
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1cc(-c2ccco2)on1
InChIKey: SXQHGYZNCQSCGN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 286.26, ALogP 3, HBA 4, HBD 1, PSA 68.27, QED 0.8
Compound (SMILES): COc1cc2c(cc1OC)C1(C)N(CC2)C(C(C)=O)=NN1c1ccc(Cl)cc1
InChIKey: PSCSMJDUNQDMHD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 399.88, ALogP 3.81, HBA 6, HBD 0, PSA 54.37, QED 0.78
Compound (SMILES): Cc1c(C(=O)Nc2ccc3c(c2)OCCO3)cnn1C
InChIKey: CNFJQRYOZISEMO-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 = 3494 nM (pChEMBL 5.460000038146973)
Descriptors: MW 273.29, ALogP 1.75, HBA 5, HBD 1, PSA 65.38, QED 0.91
Compound (SMILES): O=C(C[n+]1nc(CNc2ccc(Cl)cc2)n2c1CCCCC2)c1ccccc1.[Br-]
InChIKey: IFMSRFZVQGKSGE-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 395.91, ALogP 4.05, HBA 4, HBD 1, PSA 50.8, QED 0.51
Compound (SMILES): CCCn1c2ccc(F)cc2c2nnc(SCCN3CCCCC3)nc21
InChIKey: HRLJAEIRFSEJAW-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 373.5, ALogP 4.11, HBA 6, HBD 0, PSA 46.84, QED 0.61
Compound (SMILES): COc1ccc(-c2nnc(SCC(=O)NC(C)c3ccccc3)o2)cc1
InChIKey: IGPLFHWRJSGPJZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 369.45, ALogP 3.71, HBA 6, HBD 1, PSA 77.25, QED 0.64
Compound (SMILES): CC(C)C1=CC2=CCC3C(C)(C(=O)[O-])CCCC3(C)C2CC1.CC(C12CC3CC(CC(C3)C1)C2)[N+](C)(C)C
InChIKey: PWQIHRMEMHQPSC-UHFFFAOYSA-M
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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 523.85
Compound (SMILES): O=C(c1cccn2c(=O)c3ccc(Cl)cc3nc12)N1CCC2(CC1)OCCO2
InChIKey: PVWODGXLNKELJL-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 399.83, ALogP 2.48, HBA 6, HBD 0, PSA 73.14, QED 0.59
Compound (SMILES): CCOC(=O)CSc1nnc(COc2cccc(C)c2)o1
InChIKey: OHQJIYZLNNDTDO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 308.36, ALogP 2.61, HBA 7, HBD 0, PSA 74.45, QED 0.57
Compound (SMILES): Nc1c(-c2ccc(Cl)cc2)cnc2c(-c3ccccc3)cnn12
InChIKey: MZVFVJUBPJSNFJ-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 320.78, ALogP 4.3, HBA 4, HBD 1, PSA 56.21, QED 0.6
Compound (SMILES): Cn1c[n+](Cc2ccc(C#N)cc2)c2ccccc21.[Cl-]
InChIKey: SGELVASPUSWFAI-UHFFFAOYSA-M
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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 248.31, ALogP 2.39, HBA 2, HBD 0, PSA 32.6, QED 0.64
Compound (SMILES): Cc1ccc(C(OCC(C)(C)C[N+](C)(C)C)c2ccccc2)cc1.[I-]
InChIKey: LEIDAKPPFZOYJC-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 326.5, ALogP 4.83, HBA 1, HBD 0, PSA 9.23, QED 0.66
Compound (SMILES): O=C1CCN(C(=O)Cc2ccccc2[N+](=O)[O-])CC1
InChIKey: BCOUEOOZVCLJMJ-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 262.26, ALogP 1.33, HBA 4, HBD 0, PSA 80.52, QED 0.61
Compound (SMILES): Cc1cccc(NC(=O)c2cc(-c3ccco3)nc3ccccc23)n1
InChIKey: RDQOXXRYLXSQIE-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 329.36, ALogP 4.45, HBA 4, HBD 1, PSA 68.02, QED 0.6
Compound (SMILES): O=C(CCNS(=O)(=O)c1ccccc1C(F)(F)F)NCc1ccc2c(c1)OCO2
InChIKey: BOPCYFPNANNFFP-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 430.4, ALogP 2.42, HBA 5, HBD 2, PSA 93.73, QED 0.7
Compound (SMILES): CC1CC(C)CN(CCCNS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)C1
InChIKey: QJUDJNZSKDRNLQ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 381.5, ALogP 1.78, HBA 6, HBD 1, PSA 84.55, QED 0.77
Compound (SMILES): COc1ccc(/C=C2\SC(=S)N(CC(=O)OCC(=O)Nc3cc(Cl)cc(Cl)c3)C2=O)cc1
InChIKey: JHLUPOBNWQPCHF-FMQZQXMHSA-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 511.41, ALogP 4.39, HBA 7, HBD 1, PSA 84.94, QED 0.34
Compound (SMILES): CC1OC(OCC2OC(Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(O)C1O
InChIKey: RTATXGUCZHCSNG-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 594.52, ALogP -1.39, HBA 15, HBD 9, PSA 249.2, QED 0.16
Compound (SMILES): O=C1c2cccc3cccc(c23)C(=O)N1c1ccc(O)cc1
InChIKey: MBOMACZFYPHXRJ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 289.29, ALogP 3.35, HBA 3, HBD 1, PSA 57.61, QED 0.7
Compound (SMILES): COc1ccc(N=C(S)N2CCC(c3nc4cc(Cl)ccc4[nH]3)CC2)c(OC)c1
InChIKey: NNLZTXATJYKYHN-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 430.96, ALogP 5.03, HBA 4, HBD 2, PSA 62.74, QED 0.35
Compound (SMILES): CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccccc1F
InChIKey: JFGWHFIZTSQSSG-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 455.53, ALogP 2.01, HBA 5, HBD 1, PSA 103.86, QED 0.69
Compound (SMILES): COc1cc(Nc2ccc(C(=O)O)cc2[N+](=O)[O-])cc(OC)c1
InChIKey: RKRQGMKCKNLRKB-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 318.29, ALogP 3.05, HBA 6, HBD 2, PSA 110.93, QED 0.62
Compound (SMILES): Cc1nc2c3cnn(-c4ccc(C)c(C)c4)c3ncn2n1
InChIKey: LTGWEDSUORANEX-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 278.32, ALogP 2.39, HBA 6, HBD 0, PSA 60.9, QED 0.54
Compound (SMILES): Cc1ccc2nc(N3CCN(C(=O)c4cccs4)CC3)c(C#N)cc2c1
InChIKey: PKMXGACTKAQYKU-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 362.46, ALogP 3.44, HBA 5, HBD 0, PSA 60.23, QED 0.7
Compound (SMILES): CC(=O)N1CCN(CC(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)CC1
InChIKey: QDFNXJLIVOVRNI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 382.49, ALogP 0.35, HBA 5, HBD 1, PSA 90.03, QED 0.79
Compound (SMILES): NC(=O)CSc1nnc(Cc2csc(Nc3ccccc3)n2)n1Cc1ccccc1
InChIKey: LLETXOOVFYDBOH-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 436.57, ALogP 3.69, HBA 8, HBD 2, PSA 98.72, QED 0.39
Compound (SMILES): Cc1cc2nc(SCC(=O)Nc3ccccc3C(=O)O)[nH]c2cc1C
InChIKey: QNSKNMXVQLGIPC-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 355.42, ALogP 3.61, HBA 4, HBD 3, PSA 95.08, QED 0.61
Compound (SMILES): Cc1ccc(C)c(CN2CCC(n3nnc4cc(F)ccc43)CC2)c1
InChIKey: NZZQSURXSGKBES-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 338.43, ALogP 4.02, HBA 4, HBD 0, PSA 33.95, QED 0.72
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(OCc3c(C)noc3C)c2)cc1
InChIKey: DCLADOFXYLAYMQ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 336.39, ALogP 4.43, HBA 4, HBD 1, PSA 64.36, QED 0.75
Compound (SMILES): CC(Sc1nc2c(cc1C#N)CCCCC2)C(=O)O
InChIKey: GTJIZMKGRURWJC-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 276.36, ALogP 2.79, HBA 4, HBD 1, PSA 73.98, QED 0.68
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CSc2nc(C)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIKey: KFLQKVLISRWFRY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 443.49, ALogP 1.24, HBA 10, HBD 1, PSA 125.18, QED 0.34
Compound (SMILES): Oc1nc(Cc2ccccc2Cl)nc2ccccc12
InChIKey: IJBNLUKWESBCNN-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 270.72, ALogP 3.58, HBA 3, HBD 1, PSA 46.01, QED 0.77
Compound (SMILES): CC1Cc2ccccc2N1C(=O)C1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIKey: INPMHNJUCJQTRG-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 398.53, ALogP 3.21, HBA 3, HBD 0, PSA 57.69, QED 0.79
Compound (SMILES): CCC(C)(C)n1nnnc1C(c1ccccc1)N1CCc2ccccc2C1
InChIKey: HHEQFZZYJGMPDN-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 361.49, ALogP 3.97, HBA 5, HBD 0, PSA 46.84, QED 0.69
Compound (SMILES): O=C1CC2c3ccccc3C1C1C(=O)N(CCO)C(=O)C21
InChIKey: BYJRWLZLNXNCIP-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 285.3, ALogP 0.43, HBA 4, HBD 1, PSA 74.68, QED 0.8
Compound (SMILES): CCOC(=O)c1cc(C(=O)Nc2ccc(C)c(F)c2)nn1C
InChIKey: UKQLGLHFSQPKFO-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 305.31, ALogP 2.3, HBA 5, HBD 1, PSA 73.22, QED 0.88
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NCCn2c(N)c(C#N)c3nc4ccccc4nc32)cc1
InChIKey: QZQAXMOEUBORFV-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 412.5, ALogP 3.77, HBA 6, HBD 2, PSA 109.62, QED 0.53
Compound (SMILES): Cc1cnnn1-c1ccc(C(=O)CCl)cc1
InChIKey: LRYIIEIEXNEZPK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 235.67, ALogP 2, HBA 4, HBD 0, PSA 47.78, QED 0.6
Compound (SMILES): COc1ccccc1C(=O)NCCc1nc2ccccc2[nH]1
InChIKey: COQCZJXXLKSKJA-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 295.34, ALogP 2.54, HBA 3, HBD 2, PSA 67.01, QED 0.76
Compound (SMILES): O=C(NNC(=O)c1sccc1-n1cccc1)c1cccc(Cl)c1
InChIKey: YZBIMYUELKRUBC-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 345.81, ALogP 3.27, HBA 4, HBD 2, PSA 63.13, QED 0.72
Compound (SMILES): Cc1cccc(N=C(S)NC2CCCCC2)n1
InChIKey: HDQNADUBSRAMAH-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 249.38, ALogP 3.23, HBA 2, HBD 2, PSA 37.28, QED 0.48
Compound (SMILES): CCOc1ccc(S(=O)(=O)Nc2ccc(F)cc2)c(C)c1C
InChIKey: GJUCAVHSIPEIGQ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 323.39, ALogP 3.64, HBA 3, HBD 1, PSA 55.4, QED 0.91
Compound (SMILES): NC(=O)c1ccc(N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1
InChIKey: LWFBCIPCAOPICQ-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 384.79, ALogP 3.18, HBA 4, HBD 1, PSA 62.46, QED 0.88
Compound (SMILES): CC(=O)N(Cc1cc2ccc(C)c(C)c2n2nnnc12)C1CCCC1
InChIKey: YENLBTVLNXMPQU-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 337.43, ALogP 3.19, HBA 5, HBD 0, PSA 63.39, QED 0.74
Compound (SMILES): CCCn1c(=N)c(C(=O)NCC2CCCO2)cc2c(=O)n3cccc(C)c3nc21
InChIKey: ILTIVSWYMRRPHU-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 395.46, ALogP 1.76, HBA 7, HBD 2, PSA 101.48, QED 0.64
Compound (SMILES): COc1ccc2c(c1)CCCN2C(N)=O
InChIKey: NYSJJVOQHZQAII-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 206.24, ALogP 1.53, HBA 2, HBD 1, PSA 55.56, QED 0.76
Compound (SMILES): CN(C)CCCNC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F
InChIKey: SSKJKVRAUCXTPB-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 373.45, ALogP 0.53, HBA 5, HBD 1, PSA 78.95, QED 0.71
Compound (SMILES): CC(C)COC(=O)CCNc1nnc(O)nc1O
InChIKey: KSPFSTBUTPKBTH-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 256.26, ALogP 0.28, HBA 8, HBD 3, PSA 117.46, QED 0.62
Compound (SMILES): COC(=O)c1cc2sccc2n1CC(=O)N1CCCc2ccccc21
InChIKey: YZOHVDSVWWUENU-UHFFFAOYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 354.43, ALogP 3.47, HBA 5, HBD 0, PSA 51.54, QED 0.68
Compound (SMILES): COC(=O)c1ccc2c(c1)N(C)CCS2
InChIKey: IQNAPJUAVHYVQC-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 223.3, ALogP 2.02, HBA 4, HBD 0, PSA 29.54, QED 0.68
Compound (SMILES): O=C1/C(=C/c2ccccc2Cl)SC(=S)N1CCC(=O)N1CCCCC1CCO
InChIKey: GCFIJMXILQJSCW-LGMDPLHJSA-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 439, ALogP 3.69, HBA 5, HBD 1, PSA 60.85, QED 0.54
Compound (SMILES): O=C(CCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)NCc1ccccc1Cl
InChIKey: RJRZIOPYLOSLMJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 417.87, ALogP 3.15, HBA 6, HBD 2, PSA 85.35, QED 0.62
Compound (SMILES): COC(=O)[C@H](CO)n1cc(-c2cc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)cc(-c3cn([C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)OC)nn3)c2)nn1
InChIKey: FBTQKSMRCNYUNJ-VMPREFPWSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 769.86, ALogP 3.01, HBA 16, HBD 2, PSA 222.43, QED 0.14