lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(NC(=O)CSc2nc(C)c(Cc3ccccc3)c(O)n2)c1
InChIKey: HUUMGBZXHVCXLQ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 379.49, ALogP 4.12, HBA 5, HBD 2, PSA 75.11, QED 0.5
Compound (SMILES): CCOC(=O)C1CCN(c2ncnc3c2cnn3-c2ccc(Cl)cc2)CC1
InChIKey: CDQPPGQYXPJXKI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 385.86, ALogP 3.25, HBA 7, HBD 0, PSA 73.14, QED 0.64
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2nc3ccccc3s2)c1
InChIKey: HCYYWVBTDUAGMX-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 314.37, ALogP 3.57, HBA 5, HBD 1, PSA 60.45, QED 0.8
Compound (SMILES): O=C(NCCC1=CCCCC1)c1ccc(Cl)cc1
InChIKey: PFEZXYMRBDWBSS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 263.77, ALogP 3.96, HBA 1, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): Cc1ccc(OCCSc2ncnc3sc(C)c(C)c23)cc1C
InChIKey: ITBZBBNFQPDAJC-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 344.51, ALogP 5.1, HBA 5, HBD 0, PSA 35.01, QED 0.37
Compound (SMILES): COc1ccc(Br)c(C(=O)Nc2cc3c(cc2N2CCCC2)n(C)c(=O)c(=O)n3C)c1
InChIKey: RIEDJRSVNLAPSN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 487.35, ALogP 2.86, HBA 7, HBD 1, PSA 85.57, QED 0.57
Compound (SMILES): CC(NC(=O)C1=CC=CN2CCS(=O)(=O)N=C12)c1ccc(Cl)cc1Cl
InChIKey: HEZRKRZAYWPWRC-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 400.29, ALogP 2.67, HBA 4, HBD 1, PSA 78.84, QED 0.85
Compound (SMILES): CCc1ccc(C(=O)NN=C(S)Nc2ccc(S(N)(=O)=O)cc2)s1
InChIKey: VDQDRUBDXFZTST-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 384.51, ALogP 2, HBA 5, HBD 4, PSA 113.65, QED 0.27
Compound (SMILES): CN(C(=O)COC(=O)/C=C/c1ccc2ccccc2n1)C1CCS(=O)(=O)C1
InChIKey: ZCWUPHQGWONXBZ-CMDGGOBGSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 388.45, ALogP 1.44, HBA 6, HBD 0, PSA 93.64, QED 0.57
Compound (SMILES): Cc1cccc(N2C(=O)NC(=O)/C(=C/c3ccc(N4CCOCC4)cc3)C2=O)c1
InChIKey: UQYCYBDMYRTGPX-RGEXLXHISA-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 391.43, ALogP 2.5, HBA 5, HBD 1, PSA 78.95, QED 0.64
Compound (SMILES): CCCN(Cc1cccs1)C(=O)Nc1cc(C)cc(C)c1
InChIKey: KBYOKASRLQCUKP-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 302.44, ALogP 4.81, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): CCOc1ccc(CNC(=O)c2cnc3sc(N4CCCCCC4)nn3c2=O)cc1OC
InChIKey: DXCWKRLCQFSUSV-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 457.56, ALogP 2.87, HBA 9, HBD 1, PSA 98.06, QED 0.58
Compound (SMILES): N#Cc1cccc(NC(=O)CSc2nnc(O)nc2O)c1
InChIKey: WDQPEOQKRDQGFP-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 303.3, ALogP 0.89, HBA 8, HBD 3, PSA 132.02, QED 0.71
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1ccc(F)cc1)C(=O)NC2(C(F)(F)F)C(F)(F)F
InChIKey: NOJNAJJRIVJHQE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 424.32, ALogP 4.86, HBA 2, HBD 1, PSA 49.41, QED 0.65
Compound (SMILES): O=S(=O)(NCC1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccccc1
InChIKey: UTXPEQKGBCDERP-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 394.52, ALogP 2.07, HBA 4, HBD 1, PSA 83.55, QED 0.81
Compound (SMILES): CCCCn1c(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cs/c1=N\c1ccccc1
InChIKey: YDMPBXQQKYUMHP-VHXPQNKSSA-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 457.62, ALogP 4.27, HBA 6, HBD 0, PSA 63.9, QED 0.53
Compound (SMILES): Nc1nc(-c2c[nH]c3ccccc23)cs1
InChIKey: ZACIGHHWMWRYSZ-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 215.28, ALogP 2.87, HBA 3, HBD 2, PSA 54.7, QED 0.66
Compound (SMILES): Cc1nc(C(=O)O)nn1-c1cc(Cl)ccc1Cl
InChIKey: RGTMBPMKMXREPX-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 272.09, ALogP 2.58, HBA 4, HBD 1, PSA 68.01, QED 0.91
Compound (SMILES): O=C(CC1NCCc2ccccc21)Nc1ccc(Cl)cc1
InChIKey: LNEIJTZTANOBNB-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 300.79, ALogP 3.56, HBA 2, HBD 2, PSA 41.13, QED 0.91
Compound (SMILES): NC(=O)CC(CC(=O)OCc1ccccc1)c1ccccc1
InChIKey: CMDYCWKIQKQLQA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 297.35, ALogP 2.78, HBA 3, HBD 1, PSA 69.39, QED 0.8
Compound (SMILES): Cc1ccc(C(=O)CSc2ccc(-c3cccnc3)nn2)cc1
InChIKey: KQSITUAKDQLAKF-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 = 10 nM (pChEMBL 8)
Descriptors: MW 321.41, ALogP 3.82, HBA 5, HBD 0, PSA 55.74, QED 0.53
Compound (SMILES): O=C(NC1CCS(=O)(=O)C1)/C(=C\c1ccco1)NC(=O)c1ccccc1
InChIKey: URZWIEAYHIQRMY-LFIBNONCSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 374.42, ALogP 1.35, HBA 5, HBD 2, PSA 105.48, QED 0.77
Compound (SMILES): O=C(CN1CCCC1)Nc1ccc(F)c(Cl)c1.O=C(O)C(=O)O
InChIKey: YTPLYOJDCNBMMD-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 256.71, ALogP 2.51, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): Cc1ccc(CN2COc3ccc4c(-c5ccccc5)cc(=O)oc4c3C2)cc1
InChIKey: UFHOGFIJBBFBJZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 383.45, ALogP 5.12, HBA 4, HBD 0, PSA 42.68, QED 0.46
Compound (SMILES): CCCC(=O)Nc1nnc(SCC)s1
InChIKey: DOECMAUHDYYEDA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 231.35, ALogP 2.39, HBA 5, HBD 1, PSA 54.88, QED 0.62
Compound (SMILES): Cc1nn(-c2ccc(N3CCOCC3)nn2)c(C)c1CCC(=O)NCc1ccc(Cl)cc1
InChIKey: QLSUFAHVKJCMJV-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 454.96, ALogP 3.02, HBA 7, HBD 1, PSA 85.17, QED 0.59
Compound (SMILES): CC(=O)c1ccccc1NC(=O)COC(=O)/C=C/c1ccc(OC(F)F)cc1
InChIKey: SBYVFUKVWMNQJN-DHZHZOJOSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 389.35, ALogP 3.69, HBA 5, HBD 1, PSA 81.7, QED 0.42
Compound (SMILES): c1ccc(C2c3c(ccc4ccccc34)Oc3ncn4nc(-c5ccco5)nc4c32)cc1
InChIKey: DYDPIRFFFRZEPO-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 416.44, ALogP 5.82, HBA 6, HBD 0, PSA 65.45, QED 0.36
Compound (SMILES): CCN(CC)C(=S)SCC(=O)c1ccc(Br)cc1
InChIKey: OZSXZRLHMYUURE-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 346.32, ALogP 3.99, HBA 3, HBD 0, PSA 20.31, QED 0.59
Compound (SMILES): C=CCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1C1CCCCC1
InChIKey: SJEJOAWTVBWDSL-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 414.53, ALogP 3.65, HBA 7, HBD 1, PSA 78.27, QED 0.52
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc(-c3noc(-c4cccc(OC)c4)n3)cc2)cc1
InChIKey: PXLDEQZAARVPKL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 415.45, ALogP 4.6, HBA 6, HBD 1, PSA 86.48, QED 0.47
Compound (SMILES): CC(C)C1CC(CCN)(c2ccccc2)CCO1.O=C(O)C(=O)O
InChIKey: ZOVSBXUPRYLEAM-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 247.38, ALogP 3.11, HBA 2, HBD 1, PSA 35.25, QED 0.89
Compound (SMILES): Cc1cnn(C(=O)c2oc3ccccc3c2C)c1
InChIKey: BGABGNOUUDMUAM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 240.26, ALogP 2.93, HBA 4, HBD 0, PSA 48.03, QED 0.66
Compound (SMILES): COc1ccc(CC(=O)NC2CCN(Cc3nnnn3C(C)(C)C)CC2)cc1OC
InChIKey: CGJJZPKRBJGHMN-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 416.53, ALogP 1.77, HBA 8, HBD 1, PSA 94.4, QED 0.73
Compound (SMILES): CC(C)C(OC(=O)c1ccco1)C(=O)NC1CCCCC1
InChIKey: ARDQUQOPUNEEDS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 293.36, ALogP 2.91, HBA 4, HBD 1, PSA 68.54, QED 0.85
Compound (SMILES): Nc1cc(-c2ccc(Br)cc2)nn1S(=O)(=O)c1ccccc1
InChIKey: YRGBYUPIJWUYSG-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 378.25, ALogP 3.13, HBA 5, HBD 1, PSA 77.98, QED 0.76
Compound (SMILES): COc1cc(NC(=O)CN2C(=O)NC(C)(c3ccc4ccccc4c3)C2=O)c(C)cc1[N+](=O)[O-]
InChIKey: DXKIXWQXVRZHCO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 462.46, ALogP 3.47, HBA 6, HBD 2, PSA 130.88, QED 0.33
Compound (SMILES): Cc1ccc2c(c1)C1C[N+](C)(CC(=O)c3ccc(Cl)cc3Cl)CCC1N2C(=O)c1ccc(F)cc1.[Cl-]
InChIKey: BKIDHGMVMBAXNI-UHFFFAOYSA-M
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 512.43, ALogP 6.29, HBA 2, HBD 0, PSA 37.38, QED 0.3
Compound (SMILES): O=C(CSc1ncccn1)Nc1ncc(C(F)(F)F)cc1Cl
InChIKey: GGLXNGHOUAHGDH-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 348.74, ALogP 3.27, HBA 5, HBD 1, PSA 67.77, QED 0.68
Compound (SMILES): CC1CCN(CCCNC(=O)c2cc(Sc3ccc(F)cc3)nc3ccccc23)CC1
InChIKey: FEGDAAZNDLZDAK-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 437.58, ALogP 5.38, HBA 4, HBD 1, PSA 45.23, QED 0.5
Compound (SMILES): CCC(NNc1ccccc1)=C1C(=O)NC(=O)NC1=O
InChIKey: GQBVNOOOEFZSRV-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 274.28, ALogP 0.63, HBA 5, HBD 4, PSA 99.33, QED 0.37
Compound (SMILES): O=C(Nc1ccccc1)Nc1snnc1C(=O)Nc1cccc(O)c1
InChIKey: ANCOPYCGBPXKFP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 355.38, ALogP 3.14, HBA 6, HBD 4, PSA 116.24, QED 0.57
Compound (SMILES): COc1ccc(-c2nc(CN3CCC(C(=O)NCCN(CC(C)C)CC(C)C)CC3)c(C)o2)cc1OC
InChIKey: YTWLXNVTKYVXIT-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 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 514.71, ALogP 4.61, HBA 7, HBD 1, PSA 80.07, QED 0.42
Compound (SMILES): CCCCS(=O)(=O)N1CCCC(C(=O)Nc2ccc(Cl)cn2)C1
InChIKey: YGPSRGNGJVUVFK-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 359.88, ALogP 2.52, HBA 4, HBD 1, PSA 79.37, QED 0.85
Compound (SMILES): CCCc1cc(C(=O)Nc2ccc(Cl)cn2)cs1
InChIKey: VHUXEKGCBDVDBF-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 280.78, ALogP 4, HBA 3, HBD 1, PSA 41.99, QED 0.92
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(C(=O)N2CC(O)CC2C(=O)O)c1
InChIKey: FDPWBZONXWFONB-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 370.43, ALogP 0.38, HBA 5, HBD 2, PSA 115.22, QED 0.75
Compound (SMILES): C=CCNc1cc(C)oc(=O)c1C(=O)CC
InChIKey: HPKMPFGGMQVIGG-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 221.26, ALogP 2.14, HBA 4, HBD 1, PSA 59.31, QED 0.61
Compound (SMILES): O=C(NC(=S)Nc1ccccc1N1CCOCC1)c1ccccc1F
InChIKey: XPQQDKHUTQFNHK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 359.43, ALogP 2.79, HBA 4, HBD 2, PSA 53.6, QED 0.83
Compound (SMILES): COCc1nc(S)c(C#N)cc1C(=O)OC
InChIKey: SYPFPQUWMZYAMG-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 238.27, ALogP 1.17, HBA 6, HBD 1, PSA 72.21, QED 0.63
Compound (SMILES): O=C1CC(NCc2ccncc2)C(=O)N1c1ccccc1
InChIKey: VLEUTQWKOOZXOW-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 281.31, ALogP 1.5, HBA 4, HBD 1, PSA 62.3, QED 0.86
Compound (SMILES): COc1ccc(-c2nc(-c3ccccc3)oc2Nc2ccccc2C)cc1
InChIKey: VNYSPSVUKCPBRB-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 356.43, ALogP 6.07, HBA 4, HBD 1, PSA 47.29, QED 0.47
Compound (SMILES): COc1cccc(OC)c1C(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1
InChIKey: NFIVBYMHWWZZBB-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 392.46, ALogP 2.97, HBA 7, HBD 1, PSA 94.59, QED 0.72
Compound (SMILES): Cn1c(=O)c2c(-c3ccccc3Br)n(CCc3ccccc3)cc2n(C)c1=O
InChIKey: NWBMRFMVQOOZIK-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 438.33, ALogP 3.71, HBA 5, HBD 0, PSA 48.93, QED 0.49
Compound (SMILES): Cc1ccc(S(=O)(=O)N(c2nc(NC(C)C)nc(NC(C)C)n2)n2cnnc2)cc1
InChIKey: STLDQGAXAZXNGU-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 431.53, ALogP 2.07, HBA 10, HBD 2, PSA 130.82, QED 0.55
Compound (SMILES): COc1cccc(C(=O)Oc2ccc3c(C)cc(=O)oc3c2C(C)=O)c1
InChIKey: SRBUVXIWRBLAMD-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 352.34, ALogP 3.53, HBA 6, HBD 0, PSA 82.81, QED 0.31
Compound (SMILES): COc1cccc(-c2cc3nc4c(c(NCC(C)(C)CN(C)C)n3n2)CCCC4)c1
InChIKey: GHONBSJAWLVFJJ-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 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 407.56, ALogP 4.28, HBA 6, HBD 1, PSA 54.69, QED 0.63
Compound (SMILES): CCOc1ccccc1C(=O)N(CN1CCCC1=O)c1cccc(Cl)c1
InChIKey: OZVYWCLZQIBMQG-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 372.85, ALogP 3.97, HBA 3, HBD 0, PSA 49.85, QED 0.77
Compound (SMILES): O=S(=O)(c1ccc(Cl)nc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: ADHLEJMBUOSPIG-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 395.87, ALogP 1.97, HBA 6, HBD 0, PSA 71.97, QED 0.74
Compound (SMILES): COc1cccc(/C=C/C(=O)N2CCN(c3nnc(O)nc3O)CC2)c1OC
InChIKey: FAHURSAJPOTCPF-VOTSOKGWSA-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 387.4, ALogP 0.66, HBA 9, HBD 2, PSA 121.14, QED 0.71
Compound (SMILES): CCOC(=O)N1CCN(c2c(NCCc3ccc(OCC)c(OCC)c3)c(=O)c2=O)CC1
InChIKey: XLQKZSMRJRGMOA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 445.52, ALogP 2.01, HBA 8, HBD 1, PSA 97.41, QED 0.55
Compound (SMILES): COc1ccc(CNC(=O)c2noc3c2CCCC3)cc1
InChIKey: QKHMPNHSUIZCSC-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 286.33, ALogP 2.49, HBA 4, HBD 1, PSA 64.36, QED 0.94
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(NN=Cc3ccc(C(=O)O)cc3)c([N+](=O)[O-])c2)cc1
InChIKey: KAAUKCKMXOPQKY-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 470.46, ALogP 3.55, HBA 8, HBD 3, PSA 160.23, QED 0.24
Compound (SMILES): Cc1ccc2ncc(C(=O)Nc3cccc(C(F)(F)F)c3)c(=O)n2c1
InChIKey: HJAGCSWRRUNUJJ-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 347.3, ALogP 3.27, HBA 4, HBD 1, PSA 63.47, QED 0.77
Compound (SMILES): COc1ccc(Nc2nc(C#N)nc(NC3CCCC3)n2)cc1
InChIKey: BNKMDKQBASNEFI-UHFFFAOYSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay. (Class of assay: confirmatory) [Related pubchem assays: 1476 (Cruzain without detergent), 1478 (Cruzain with detergent)]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 310.36, ALogP 2.85, HBA 7, HBD 2, PSA 95.75, QED 0.88
Compound (SMILES): Cc1cc(NO)nc(-c2ccc(Br)cc2)n1
InChIKey: BWZKTBHMPVLJSS-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: Luminescence-based dose response biochemical high throughput screening assay for inhibitors of the Heat Shock Protein 90 (HSP90). (Class of assay: confirmatory) [Related pubchem assays: 1831 (Summary AID.), 1846 (Confirmation screen.), 1789 (Primary screen.)]
Measurement: IC50 = 728.49 nM (pChEMBL 6.139999866485596)
Descriptors: MW 280.12, ALogP 3.02, HBA 4, HBD 2, PSA 58.04, QED 0.83
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CSc1ccc(C)cc1
InChIKey: BNAPFRFTKFBMMQ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 315.39, ALogP 3.51, HBA 4, HBD 1, PSA 55.4, QED 0.68
Compound (SMILES): COc1cc([N+](=O)[O-])ccc1Nc1nc(C)cc(C)n1.Cl
InChIKey: SXRLPTODFURJKN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 274.28, ALogP 2.75, HBA 6, HBD 1, PSA 90.18, QED 0.68
Compound (SMILES): O=C(NC1CCCCC1)c1sc(N2CCOCC2)nc1-c1ccccc1
InChIKey: KIOGFGVOUARZAE-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 371.51, ALogP 3.71, HBA 5, HBD 1, PSA 54.46, QED 0.89
Compound (SMILES): CC(C)Sc1ncc(Cl)c(C(=O)N(Cc2ccc(F)cc2)C2CCS(=O)(=O)C2)n1
InChIKey: WDRVQLLAMJVXQF-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 457.98, ALogP 3.6, HBA 6, HBD 0, PSA 80.23, QED 0.49
Compound (SMILES): Cc1cccc(N2CCN(C(=O)CCCCCn3c(=S)[nH]c4ccc(N5CCOCC5)cc4c3=O)CC2)c1C
InChIKey: KMLNVYUKYBOEGN-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 549.74, ALogP 4.42, HBA 7, HBD 1, PSA 73.81, QED 0.33
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1
InChIKey: FHRQEZPUHFDWNG-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. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 394.43, ALogP 3.31, HBA 6, HBD 2, PSA 94.36, QED 0.65
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CCN(c2ccc(F)cc2)CC1
InChIKey: HQTSFMFVFZBTAB-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 384.86, ALogP 3, HBA 4, HBD 0, PSA 49.85, QED 0.81
Compound (SMILES): N#Cc1cc(-c2ccccc2)nnc1Oc1ccccc1Cl
InChIKey: PLXKEYOPSJYORM-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 307.74, ALogP 4.46, HBA 4, HBD 0, PSA 58.8, QED 0.72
Compound (SMILES): CC(=O)c1cccc(NC(=O)C2CCCN2S(=O)(=O)c2cccc3cccnc23)c1
InChIKey: FNSSFKACPBUHJE-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 423.49, ALogP 3.23, HBA 5, HBD 1, PSA 96.44, QED 0.64
Compound (SMILES): Cc1cccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CCC(=O)N4)CC2C)c1
InChIKey: RYKXPNFSKZQLRP-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 399.52, ALogP 2.78, HBA 4, HBD 1, PSA 69.72, QED 0.86
Compound (SMILES): COc1cccc(NC(=O)CSCc2cc(=O)c3ccc(C)c(C)c3[nH]2)c1
InChIKey: IRADTZDWPKOYSU-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 p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 382.49, ALogP 4.03, HBA 4, HBD 2, PSA 71.19, QED 0.68
Compound (SMILES): CC1CCCC(NC(=O)Cn2cc3c(n2)CCCCC3)C1C
InChIKey: COFHAMQZCYUKLI-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 303.45, ALogP 3.09, HBA 3, HBD 1, PSA 46.92, QED 0.87
Compound (SMILES): Cc1cc(C)c2cc3c(N)c(C(=O)N4CCOCC4)sc3nc2c1
InChIKey: FMOLFXQEBYPNDX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 341.44, ALogP 3.12, HBA 5, HBD 1, PSA 68.45, QED 0.74
Compound (SMILES): COc1ccc(-c2cc3ncc(C(C)=O)c(C)n3n2)cc1
InChIKey: DGLHXKJKYYLYMA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 281.32, ALogP 2.92, HBA 5, HBD 0, PSA 56.49, QED 0.69
Compound (SMILES): N#Cc1ccc(CSc2nnc(NC(=O)CN3C(=O)C4CC=CCC4C3=O)s2)cc1
InChIKey: XVDRBIWYWAXBNM-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 439.52, ALogP 2.59, HBA 8, HBD 1, PSA 116.05, QED 0.32
Compound (SMILES): CCCCC(=O)NC(=S)Nc1cc([N+](=O)[O-])ccc1OC
InChIKey: NXIMVQVDLDBOPI-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 311.36, ALogP 2.61, HBA 5, HBD 2, PSA 93.5, QED 0.48
Compound (SMILES): COc1cc(CN2CCC(C(=O)NCC(C)(C)CN(C)C)CC2)ccc1OCc1ccccc1.O=C(O)C(=O)O
InChIKey: CKACYEXEULFMKX-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 467.65, ALogP 4.19, HBA 5, HBD 1, PSA 54.04, QED 0.54
Compound (SMILES): C=CCn1c(SCC(=O)c2cccs2)nc2sc(C)cc2c1=O
InChIKey: XLMCPNJKLUUVNU-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 362.5, ALogP 3.99, HBA 7, HBD 0, PSA 51.96, QED 0.29
Compound (SMILES): Cc1ccc(-n2c(=O)c3ccccc3n(CC(=O)Nc3cccc(C(F)(F)F)c3)c2=O)cc1
InChIKey: CCPXWSZIDIVCRR-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 453.42, ALogP 4.12, HBA 5, HBD 1, PSA 73.1, QED 0.51
Compound (SMILES): COC(=O)c1ccc(Cn2cnc3c(cnn3-c3ccc(Cl)cc3)c2=O)o1
InChIKey: BVMRADWZLYCSFE-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 384.78, ALogP 2.66, HBA 8, HBD 0, PSA 92.15, QED 0.5
Compound (SMILES): O=[N+]([O-])c1cccc(NNS(=O)(=O)c2ccccc2F)c1
InChIKey: RGMHLJXVFHLLQS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 311.29, ALogP 2.04, HBA 5, HBD 2, PSA 101.34, QED 0.65
Compound (SMILES): C=CCN(CC=C)Cc1c(O)ccc2c1oc(=O)c1ccccc12
InChIKey: MHMJKBVYSKCGGB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: PUBCHEM_BIOASSAY: GASC-1 histone demethylase dose retest Measured in Cell-Free Homogeneous System Using Plate Reader - 2043-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2123]
Measurement: AC50 = 480.4 nM (pChEMBL 6.320000171661377)
Descriptors: MW 321.38, ALogP 3.83, HBA 4, HBD 1, PSA 53.68, QED 0.43
Compound (SMILES): Cc1ccc(Cn2c(=O)c3cccnc3n(Cc3ccc(C)cc3)c2=O)cc1
InChIKey: DMRQJENPXVXESG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 371.44, ALogP 3.27, HBA 5, HBD 0, PSA 56.89, QED 0.55