lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Cn1cc[n+](CC(=O)c2ccccc2)c1)c1ccccc1.[Br-]
InChIKey: SSXMXPCWZFSNTB-UHFFFAOYSA-M
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 305.36, ALogP 2.54, HBA 3, HBD 0, PSA 42.95, QED 0.52
Compound (SMILES): Nc1cccc2c1C(=O)N(Cc1cccc(Cl)c1)C2=O
InChIKey: MBAXYDNQLXXKNL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 286.72, ALogP 2.72, HBA 3, HBD 1, PSA 63.4, QED 0.68
Compound (SMILES): O=C(Cn1c(=O)n(CC2CS2)c2ccccc21)N1CCCCC1
InChIKey: ZOYAHMWCMWJQKQ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 331.44, ALogP 1.93, HBA 5, HBD 0, PSA 47.24, QED 0.8
Compound (SMILES): Clc1ccc(-c2nnc(CCc3ccccc3)o2)c(Cl)c1
InChIKey: QHXMYMPUHFVKET-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 319.19, ALogP 4.83, HBA 3, HBD 0, PSA 38.92, QED 0.69
Compound (SMILES): CCOc1cc(C(=O)OCC(=O)Nc2ccc(SC(F)F)cc2)cc(OCC)c1OCC
InChIKey: DMXIGWFVIPVRIS-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 469.51, ALogP 4.99, HBA 7, HBD 1, PSA 83.09, QED 0.35
Compound (SMILES): O=C(NC1CCCC1)C(c1ccncc1)N(Cc1ccco1)C(=O)c1ccc(-c2ccccc2)[nH]1
InChIKey: ZHGKLQWTGOPORR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 468.56, ALogP 5.11, HBA 4, HBD 2, PSA 91.23, QED 0.38
Compound (SMILES): CCCCCCNS(=O)(=O)c1ccc(OC)c(OC)c1
InChIKey: GTRRMUPEDVDDMS-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 301.41, ALogP 2.56, HBA 4, HBD 1, PSA 64.63, QED 0.71
Compound (SMILES): CCc1cccc(C)c1NC(=O)C1CCCO1
InChIKey: AZFPXVSFRVFLHX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 233.31, ALogP 2.67, HBA 2, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): Cc1ccc(Cn2nc(C)cc2C(=O)Nc2ccccc2Cl)cc1
InChIKey: UJBJYCUKXLBLFF-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 339.83, ALogP 4.45, HBA 3, HBD 1, PSA 46.92, QED 0.76
Compound (SMILES): CC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)C1c1ccc(N(C)C)cc1
InChIKey: LAHYQHYKTJEFAC-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 387.51, ALogP 2.61, HBA 4, HBD 0, PSA 60.93, QED 0.81
Compound (SMILES): CC(C)Nc1ccc(C(CC(N)=O)NC(=O)Cc2cccc3ccccc23)cc1[N+](=O)[O-]
InChIKey: PLCZKUOGDUKVFU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 434.5, ALogP 3.84, HBA 5, HBD 3, PSA 127.36, QED 0.35
Compound (SMILES): O=C(c1ccccc1)c1ccc(OCC(O)CN2CCN(Cc3ccccc3)CC2)cc1
InChIKey: VLRISXOPPQTQRW-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 430.55, ALogP 3.48, HBA 5, HBD 1, PSA 53.01, QED 0.53
Compound (SMILES): O=Cc1ccc(C(=O)OCC(=O)Nc2ccc(F)cc2F)cc1
InChIKey: FJBYCPZINIEBFQ-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 319.26, ALogP 2.57, HBA 4, HBD 1, PSA 72.47, QED 0.68
Compound (SMILES): O=C(Nc1cccc(F)c1)N1CC[C@@]2(CCCN(C(=O)Oc3ccccc3)C2)C1
InChIKey: SRDCPICKCAZTTE-QFIPXVFZSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 397.45, ALogP 4.34, HBA 3, HBD 1, PSA 61.88, QED 0.82
Compound (SMILES): O=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)NCc1ccco1
InChIKey: RZIITHKDWGZQPI-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 317.3, ALogP 1.62, HBA 5, HBD 2, PSA 114.48, QED 0.59
Compound (SMILES): CCC(=O)NCCc1nc2ccccc2n1Cc1ccc(C)cc1
InChIKey: YNVNOBAIEWXYEZ-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 321.42, ALogP 3.46, HBA 3, HBD 1, PSA 46.92, QED 0.76
Compound (SMILES): C[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)C(N(C)C)[C@@H]3[C@@H](O)[C@@H]21.Cl
InChIKey: RUYHIJHUVHIMIR-NZEKZXPLSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 444.44, ALogP -0.35, HBA 9, HBD 6, PSA 181.62, QED 0.33
Compound (SMILES): Cc1ccc(CNC(=O)CN(C(=O)C2(C)CC(=O)N=C3C=CC=CN32)c2ccc(F)cc2)cc1
InChIKey: MEDYZSQNYPNDDE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 460.51, ALogP 3.26, HBA 4, HBD 1, PSA 82.08, QED 0.72
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NCc2ccc3c(c2)CCN3C(=O)c2ccccc2)c(C)c1
InChIKey: NYWYJEHUXWBWRW-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 434.56, ALogP 4.29, HBA 3, HBD 1, PSA 66.48, QED 0.65
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1NC(=S)NC(=O)c1c(Cl)cnn1C
InChIKey: GXQCDJJDAQXIMD-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 353.79, ALogP 2.42, HBA 6, HBD 2, PSA 102.09, QED 0.5
Compound (SMILES): Cc1ccc[n+](/C(=C\[C-](C#N)C#N)C(=O)c2ccc(Cl)cc2)c1
InChIKey: BLNUXGSPMZOOGK-MFOYZWKCSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 321.77, ALogP 3.28, HBA 3, HBD 0, PSA 68.53, QED 0.38
Compound (SMILES): CCCC(=O)N(CCN(Cc1ccccc1)C(=O)CCC)Cc1ccccc1
InChIKey: WJCDSFYTXMXLBT-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 380.53, ALogP 4.64, HBA 2, HBD 0, PSA 40.62, QED 0.57
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)N4CCC(C)CC4)ccc1c23
InChIKey: ZWSKPJUKFCQOQN-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 358.46, ALogP 3.24, HBA 3, HBD 0, PSA 57.69, QED 0.85
Compound (SMILES): CCn1nc(C)c(Br)c1C(=O)Sc1ccccc1Cl
InChIKey: QJCXHWVUGNSJBD-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 359.68, ALogP 4.56, HBA 4, HBD 0, PSA 34.89, QED 0.75
Compound (SMILES): CCc1cc2cccc(C)c2nc1SCC(=O)NC1CCCC1
InChIKey: SHGIGPIKMQRINA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 328.48, ALogP 4.26, HBA 3, HBD 1, PSA 41.99, QED 0.83
Compound (SMILES): CN(C)N=Nc1[nH]cnc1C(N)=O
InChIKey: FDKXTQMXEQVLRF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 182.19, ALogP 0.07, HBA 4, HBD 2, PSA 99.73, QED 0.51
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cccc(C(=O)NNC(=O)CNC(=O)c3ccccc3F)c2)cc1
InChIKey: ZXFFTTCFQWEFHW-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 500.51, ALogP 1.83, HBA 6, HBD 4, PSA 142.7, QED 0.35
Compound (SMILES): Nc1ccc(C(=O)OCC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1[N+](=O)[O-]
InChIKey: WXUHDBCJFSDGOO-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 402.36, ALogP 0.91, HBA 8, HBD 1, PSA 149.22, QED 0.34
Compound (SMILES): CCOc1ccc(NC(=O)CCCNC(=O)Cn2cnc3sc(C)c(C)c3c2=O)cc1
InChIKey: KREYMRQLWFGSRE-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 442.54, ALogP 3.01, HBA 7, HBD 2, PSA 102.32, QED 0.5
Compound (SMILES): Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)C3COc4ccccc4O3)cc2)n1
InChIKey: SKPKBMGEDUGATK-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 426.45, ALogP 2.36, HBA 7, HBD 2, PSA 119.51, QED 0.64
Compound (SMILES): CCN1CCN(CC(=O)Nc2nc3ccccc3s2)CC1.O=CO
InChIKey: BBKQBBVADMFVGA-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 304.42, ALogP 1.87, HBA 5, HBD 1, PSA 48.47, QED 0.94
Compound (SMILES): Cc1cc(C)cc(-n2ccn(CC(=O)c3ccc(F)cc3)c(=O)c2=O)c1
InChIKey: LEJAOQNCDOFDNM-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 352.37, ALogP 2.64, HBA 5, HBD 0, PSA 61.07, QED 0.54
Compound (SMILES): CCc1ccc2c(c1)CCCN2C(=O)c1ccccc1C(=O)O
InChIKey: BMYJBBYLZXNRQB-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 309.37, ALogP 3.54, HBA 2, HBD 1, PSA 57.61, QED 0.94
Compound (SMILES): CS(=O)(=O)N(CC(=O)NCc1ccc2c(c1)OCO2)c1ccc(Cl)cc1
InChIKey: MQWIWROEURAKNJ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 396.85, ALogP 2.15, HBA 5, HBD 1, PSA 84.94, QED 0.81
Compound (SMILES): CC(C)(C)c1ccc(OC2=CS(=O)(=O)c3ccccc32)cc1
InChIKey: MZCJUXLIDBJJRG-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 314.41, ALogP 4.15, HBA 3, HBD 0, PSA 43.37, QED 0.84
Compound (SMILES): O=C(O)CSc1ccccn1
InChIKey: IGJFLPNTKLFHMW-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 169.21, ALogP 1.26, HBA 3, HBD 1, PSA 50.19, QED 0.69
Compound (SMILES): Cc1ccc(Cn2c(=O)n(CC3CCC(C(=O)N4CCOCC4)CC3)c(=O)c3sccc32)cc1
InChIKey: RSSXPSLHUYRYRF-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 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 481.62, ALogP 3.25, HBA 7, HBD 0, PSA 73.54, QED 0.56
Compound (SMILES): FC(F)(F)c1cc(NC(=S)NC(c2ccccc2)c2ccccc2)cc(C(F)(F)F)c1
InChIKey: WXGALANWGKGYKX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 454.44, ALogP 6.8, HBA 1, HBD 2, PSA 24.06, QED 0.33
Compound (SMILES): Cn1c(=O)c(CCc2ccccc2)nc2cnc(Nc3ccccc3)nc21
InChIKey: YGGAMXQJEBQTJY-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 357.42, ALogP 3.25, HBA 6, HBD 1, PSA 72.7, QED 0.59
Compound (SMILES): COc1ccc(Nc2nc(-c3cccnc3)nc3ccccc23)cn1
InChIKey: BKENCICALMNMDK-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 8222 nM (pChEMBL 5.079999923706055)
Descriptors: MW 329.36, ALogP 3.84, HBA 6, HBD 1, PSA 72.82, QED 0.61
Compound (SMILES): CCNC(=O)COc1ccc(OCc2ccccc2)cc1
InChIKey: SBENZQSLRYKJEL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 285.34, ALogP 2.78, HBA 3, HBD 1, PSA 47.56, QED 0.85
Compound (SMILES): C=CCN=C([S-])/C(=C(\O)c1ccc(Cl)cc1)[n+]1ccccc1
InChIKey: OXFDAZDBXAHWBY-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 330.84, ALogP 3.64, HBA 3, HBD 1, PSA 36.47, QED 0.23
Compound (SMILES): CCOC(=O)c1c(NC(C)=O)sc2c(O)c(CN3CCN(CC)CC3)ccc12
InChIKey: OWNGXKCAGUZTJJ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 405.52, ALogP 2.88, HBA 7, HBD 2, PSA 82.11, QED 0.72
Compound (SMILES): COc1ccc(NC(=O)c2cccc(Oc3ccc([N+](=O)[O-])cc3Cl)c2)cc1
InChIKey: UIYRVVZHZVHONZ-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 398.8, ALogP 5.3, HBA 5, HBD 1, PSA 90.7, QED 0.45
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(S)=Nc3cccc(F)c3)CC2)cc1
InChIKey: QOOIFHXFXARKFA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 357.45, ALogP 3.77, HBA 3, HBD 1, PSA 35.91, QED 0.39
Compound (SMILES): COc1ccc(OCc2cc(C(=O)O)c(C)o2)cc1
InChIKey: DEAUUAZEQGZVQZ-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 262.26, ALogP 2.87, HBA 4, HBD 1, PSA 68.9, QED 0.9
Compound (SMILES): C/C=C/Cn1c(SCc2ccc(C)cc2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: KSOGBNJKDMJUNN-SNAWJCMRSA-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 356.45, ALogP 2.6, HBA 6, HBD 1, PSA 72.68, QED 0.56
Compound (SMILES): COc1cc(OC)c(N(C)C(=O)c2cc3c(=O)oc4ccccc4c3s2)cc1Cl
InChIKey: TWAVQFLLQPGHGV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 429.88, ALogP 4.95, HBA 6, HBD 0, PSA 68.98, QED 0.43
Compound (SMILES): CC1CN(C(=O)Cc2ccc(-c3ccccc3)cc2)CC(C)O1
InChIKey: FMMGDKQSWFYCPM-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 309.41, ALogP 3.53, HBA 2, HBD 0, PSA 29.54, QED 0.87
Compound (SMILES): CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2cnccn2c1C(=O)c1ccc(F)cc1
InChIKey: VXWFFSHBXYWOKG-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 452.53, ALogP 3.07, HBA 7, HBD 0, PSA 102.65, QED 0.49
Compound (SMILES): O=C(CCCn1c(=S)[nH]c2ccsc2c1=O)NC1CCCCC1
InChIKey: MYAXSJJYGWTKEY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 351.5, ALogP 3.35, HBA 5, HBD 2, PSA 66.89, QED 0.81
Compound (SMILES): COc1cc(OC)c(C(=O)OCCCOC(=O)c2cc(OC)c(OC)cc2OC)cc1OC
InChIKey: UKTCOBDFRAIYTC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 464.47, ALogP 3.14, HBA 10, HBD 0, PSA 107.98, QED 0.34
Compound (SMILES): CCN(CC)c1ccc2cc(-c3nnc(-c4cccc(Cl)c4)o3)c(=O)oc2c1
InChIKey: ALEOIMDPNFGSPP-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 395.85, ALogP 5.01, HBA 6, HBD 0, PSA 72.37, QED 0.44
Compound (SMILES): Cl.O=C(CN1CCCCCC1)N1c2ccccc2C=Cc2ccccc21
InChIKey: OBSQQQZJFDAIJB-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 332.45, ALogP 4.71, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): COCCn1nnnc1C(c1ccc2ncccc2c1)N1CCN(c2ccccc2F)CC1
InChIKey: PYQDTXOYALHMQM-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 447.52, ALogP 2.92, HBA 8, HBD 0, PSA 72.2, QED 0.43
Compound (SMILES): CCOc1cc(/C=C2\CCC/C(=C\c3cc(Cl)c(O)c(OCC)c3)C2=O)cc(Cl)c1O
InChIKey: UBNIWCQGNMPLDO-GONBZBRSSA-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 463.36, ALogP 6.42, HBA 5, HBD 2, PSA 75.99, QED 0.48
Compound (SMILES): CCCn1c(CC)nc([N+](=O)[O-])c1S(=O)(=O)c1ccccc1
InChIKey: OOPQTTHZIVMBFO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 323.37, ALogP 2.6, HBA 6, HBD 0, PSA 95.1, QED 0.6
Compound (SMILES): COc1cc2c(cc1OC)C(C(=O)N1CCCCC1)C(c1ccccc1F)N(C)C2=O
InChIKey: MVMFYRVWXKOLJG-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 426.49, ALogP 3.77, HBA 4, HBD 0, PSA 59.08, QED 0.75
Compound (SMILES): COc1cc(C)cc2oc(=O)c(CC(=O)NCCc3ccc(Cl)cc3)c(C)c12
InChIKey: LENFWWPTASFVLK-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 399.87, ALogP 3.97, HBA 4, HBD 1, PSA 68.54, QED 0.64
Compound (SMILES): O=C(COC(=O)CCOc1ccccc1)Nc1ccc(Cl)cn1
InChIKey: PKGFDLCXLGHARC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 = 30847.7 nM (pChEMBL 4.510000228881836)
Descriptors: MW 334.76, ALogP 2.69, HBA 5, HBD 1, PSA 77.52, QED 0.79
Compound (SMILES): Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)c1
InChIKey: YBFHRZQTFSMNCZ-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 434.45, ALogP 1.8, HBA 7, HBD 1, PSA 125.26, QED 0.57
Compound (SMILES): CC1CCC(NC(=O)C2COc3ccccc3O2)CC1
InChIKey: MNEYVTOEAXGKMB-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 275.35, ALogP 2.52, HBA 3, HBD 1, PSA 47.56, QED 0.9
Compound (SMILES): COc1cccc(CNC(=O)c2cnn3c(O)c(Cl)c(C)nc23)c1
InChIKey: AAGSCEHOESIMBW-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 346.77, ALogP 2.34, HBA 6, HBD 2, PSA 88.75, QED 0.76
Compound (SMILES): O=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)NC1CCCCCC1
InChIKey: LJUWXBYTTNAXDI-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  8770 nM (pChEMBL 5.057000160217285)
Descriptors: MW 333.39, ALogP 2.55, HBA 4, HBD 2, PSA 101.34, QED 0.47
Compound (SMILES): CC(=O)Nc1ccc(N2C(=O)CSC2c2ccccc2[N+](=O)[O-])cc1
InChIKey: XCSFBJJZVBCSFR-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 517 nM (pChEMBL 6.289999961853027)
Descriptors: MW 357.39, ALogP 3.33, HBA 5, HBD 1, PSA 92.55, QED 0.67
Compound (SMILES): COC(=O)c1ccccc1NC(=O)c1cc(C2CC2)on1
InChIKey: ICGOQYFDVNRDCM-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 286.29, ALogP 2.59, HBA 5, HBD 1, PSA 81.43, QED 0.87
Compound (SMILES): CC(C)CO/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3CC[C@H]12
InChIKey: NZSHQNUZJOFWFT-BOXUHVKZSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 414.5, ALogP 1.97, HBA 6, HBD 2, PSA 99.43, QED 0.57
Compound (SMILES): CCOc1ccc(NC(=O)Cn2nnc(C(=O)NCCc3ccccc3)c2N)cc1
InChIKey: MVWZXLWYIKIFTR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 408.46, ALogP 1.87, HBA 7, HBD 3, PSA 124.16, QED 0.5
Compound (SMILES): CC(C)CNC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1
InChIKey: OFPKDHOKDBYJTD-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 320.4, ALogP 3.32, HBA 4, HBD 1, PSA 59.81, QED 0.78
Compound (SMILES): Cc1ccc(NC(=O)Cn2c(=O)n(CCCCC(=O)NCCc3ccccc3)c(=O)c3ccccc32)c(C)c1
InChIKey: ZEVJCWSINCAOKT-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 526.64, ALogP 3.95, HBA 6, HBD 2, PSA 102.2, QED 0.29
Compound (SMILES): CCN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: LGCNCFJLDZLDCO-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 304.42, ALogP 2.17, HBA 3, HBD 0, PSA 40.62, QED 0.87
Compound (SMILES): N#C/C(=C\c1ccccc1F)c1nc2ccccc2c(=O)[nH]1
InChIKey: LRMOIRXGTBDLAD-FMIVXFBMSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 291.29, ALogP 3.13, HBA 3, HBD 1, PSA 69.54, QED 0.74
Compound (SMILES): O=C(O)C1CCC(Cn2c(SCc3cc(=O)n4cc(Br)ccc4n3)nc3ccsc3c2=O)CC1
InChIKey: BOSPDWXHQBGMPQ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 561.48, ALogP 4.41, HBA 9, HBD 1, PSA 106.56, QED 0.27
Compound (SMILES): CN1CC2(C)CN(C(c3ccccc3)c3ccccc3)CC(C)(C1)C2O
InChIKey: UKYMTLSOXQIYEO-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 350.51, ALogP 3.41, HBA 3, HBD 1, PSA 26.71, QED 0.92
Compound (SMILES): CCn1nnc(NC(=O)c2cc3ccccc3o2)n1
InChIKey: BIXUMFPDQAIJQX-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 257.25, ALogP 1.69, HBA 6, HBD 1, PSA 85.84, QED 0.77
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2cccnc2)c(C)c1
InChIKey: ASBKOTZNRAVCSM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 276.36, ALogP 2.18, HBA 3, HBD 1, PSA 59.06, QED 0.93
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)C1C2C=CC(C2)C1C(=O)O
InChIKey: DNSNXIZTHNIXQW-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 305.76, ALogP 3.11, HBA 2, HBD 2, PSA 66.4, QED 0.84
Compound (SMILES): CCOC(=O)c1cc(OC(=O)c2ccccc2F)n(-c2ccccc2)n1
InChIKey: FPFSCMVGYWDXFD-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 354.34, ALogP 3.41, HBA 6, HBD 0, PSA 70.42, QED 0.66
Compound (SMILES): Cc1ccc(Nc2ncnc(N)n2)cc1
InChIKey: LBFNSNKYVMKEFX-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 201.23, ALogP 1.51, HBA 5, HBD 2, PSA 76.72, QED 0.77
Compound (SMILES): N#CC(C#N)=Cc1ccc(N2CCCC2)cc1
InChIKey: NFYMRPGLBPFTAL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 223.28, ALogP 2.72, HBA 3, HBD 0, PSA 50.82, QED 0.72
Compound (SMILES): CCN(CC)CCN(Cc1cc2cc(C)ccc2nc1O)C(=O)Nc1ccccc1OC
InChIKey: VOONJVZBLGYBBG-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 436.56, ALogP 4.63, HBA 5, HBD 2, PSA 77.93, QED 0.51
Compound (SMILES): CCN(C(=O)CSc1cc(C)c2ccccc2n1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: NAHSWENSTJSBND-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 475.57, ALogP 3.17, HBA 7, HBD 2, PSA 114.08, QED 0.4
Compound (SMILES): Cc1ccccc1-c1nc(CN2CCN(C(=O)c3ccco3)CC2)c(C)o1
InChIKey: LQQPPYRRHFIGNK-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 365.43, ALogP 3.51, HBA 5, HBD 0, PSA 62.72, QED 0.71
Compound (SMILES): CCCCNC(=O)CSc1nc2cc3c(cc2c(=O)n1Cc1ccc(C(=O)NCCc2ccc(OC)c(OC)c2)cc1)OCO3
InChIKey: RUNSHQDXGVRCJU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 632.74, ALogP 4.17, HBA 10, HBD 2, PSA 130.01, QED 0.12
Compound (SMILES): COc1ccccc1N1CCN(C(c2cc3cc(C)ccc3nc2O)c2nnnn2C2CCCC2)CC1
InChIKey: UBBUULGYIRFYFI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of LYP expressed in Escherichia coli BL21 using pNPP substrate
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 499.62, ALogP 4.27, HBA 9, HBD 1, PSA 92.43, QED 0.42
Compound (SMILES): O=C(COc1ccccc1[N+](=O)[O-])Nc1cc(-c2nc3cc(Cl)ccc3o2)ccc1Cl
InChIKey: GJRBSPJQNUYULB-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 458.26, ALogP 5.73, HBA 6, HBD 1, PSA 107.5, QED 0.29