lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1c(NC(=O)COC(=O)c2ncc(Cl)c(Cl)c2Cl)sc(C(=O)N(C)C)c1C
InChIKey: MACIEGPOTGZUQZ-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 45500 nM (pChEMBL 4.340000152587891)
Descriptors: MW 522.79, ALogP 4.09, HBA 8, HBD 1, PSA 114.9, QED 0.54
Compound (SMILES): Cc1ccc(C)c(Cn2c(=O)n(CCCCC(=O)NCc3ccc4c(c3)OCO4)c(=O)c3ccccc32)c1
InChIKey: XSSBQSYCOJKWGI-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 513.59, ALogP 4.04, HBA 7, HBD 1, PSA 91.56, QED 0.34
Compound (SMILES): CCOc1c(Cl)cc(C(=O)Nc2ccccc2-c2ccccc2)cc1Cl
InChIKey: FJABSAVSZSBULU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 386.28, ALogP 6.31, HBA 2, HBD 1, PSA 38.33, QED 0.56
Compound (SMILES): CCOC(=O)c1nnsc1Nc1ccc(C)c(C)c1
InChIKey: XQSGYKPMPQQTRL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 277.35, ALogP 3.08, HBA 6, HBD 1, PSA 64.11, QED 0.87
Compound (SMILES): CC(=O)[C@@H]1[C@@H](C(=O)c2ccc(F)cc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(F)ccc3N12
InChIKey: HFMMCFRSDDRWCH-KALPRAJFSA-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 470.48, ALogP 4.53, HBA 4, HBD 1, PSA 66.48, QED 0.57
Compound (SMILES): Cc1ccnc(SCC(=O)N2CCN(c3cccc(Cl)c3)CC2)n1
InChIKey: AIOHHSGBRWYMEE-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 362.89, ALogP 2.88, HBA 5, HBD 0, PSA 49.33, QED 0.62
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccc(OC)c(OC)c2OC)CC1
InChIKey: NEKJZJSWJMAZRZ-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 372.47, ALogP 3.04, HBA 6, HBD 0, PSA 43.4, QED 0.74
Compound (SMILES): Cc1cc(C)n2ncc(C(=O)Nc3ccc4c(c3)OCO4)c2n1
InChIKey: WAJFVWHQNNSYSE-UHFFFAOYSA-N
Target: Plectin (SINGLE PROTEIN), Homo sapiens
UniProt: Q15149
Assay: PUBCHEM_BIOASSAY: HTS TR-FRET-based dose response confirmatory assay for Siah-1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1817, AID1826]
Measurement: IC50 = 42831.18 nM (pChEMBL 4.369999885559082)
Descriptors: MW 310.31, ALogP 2.33, HBA 6, HBD 1, PSA 77.75, QED 0.79
Compound (SMILES): CC(C)COC(=O)CCn1[nH]c(=O)c2ccccc2c1=O
InChIKey: FYSAURHXTGAFFI-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 290.32, ALogP 1.28, HBA 5, HBD 1, PSA 81.16, QED 0.84
Compound (SMILES): Cc1c(Cl)c([N+](=O)[O-])nn1CC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: CCHBHCRFIQTQIN-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 352.82, ALogP 2.84, HBA 5, HBD 1, PSA 90.06, QED 0.67
Compound (SMILES): COc1ccc(CNC(=O)CN(C)Cc2ccc(C(C)(C)C)cc2)cc1.O=C(O)C(=O)O
InChIKey: KVMZGUYVSSSFNU-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 354.49, ALogP 3.74, HBA 3, HBD 1, PSA 41.57, QED 0.82
Compound (SMILES): CCCCCCCC(=O)NC(Nc1ccccc1OC)C(Cl)(Cl)Cl
InChIKey: CNWCJNMGCCIWMY-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 395.76, ALogP 5.28, HBA 3, HBD 2, PSA 50.36, QED 0.32
Compound (SMILES): Cc1cccc(NC(=O)CN2C(=O)CSc3ccc(S(=O)(=O)N4CCCC4)cc32)c1C
InChIKey: VCKMKHMBWMOLSU-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 459.59, ALogP 3.17, HBA 5, HBD 1, PSA 86.79, QED 0.74
Compound (SMILES): CCOc1cc(C(=O)NC(C)CC)cc(OCC)c1OCC
InChIKey: IYXYXRLHXPTLFG-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 309.41, ALogP 3.41, HBA 4, HBD 1, PSA 56.79, QED 0.76
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(=O)Nc3ccc(C)cc3C(=O)O)c2)c(C(=O)O)c1
InChIKey: WIWUKVPAJZLOCF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 432.43, ALogP 4.2, HBA 4, HBD 4, PSA 132.8, QED 0.46
Compound (SMILES): CCc1ccccc1NC(=O)N[C@@H](C)C(=O)O
InChIKey: XXBHNGKMIKEUHN-QMMMGPOBSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 236.27, ALogP 1.84, HBA 2, HBD 3, PSA 78.43, QED 0.75
Compound (SMILES): CCCCOC(=O)c1ccc(N=Nc2c(O)nc(O)c(C#N)c2C)cc1
InChIKey: IBWMERFETDXLRG-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: Cycloheximide Counterscreen for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2320, 2315 ]
Measurement: Potency = 15923.2 nM (pChEMBL 4.800000190734863)
Descriptors: MW 354.37, ALogP 4.05, HBA 8, HBD 2, PSA 128.16, QED 0.46
Compound (SMILES): COc1ccc(-c2cc(C3C4C=CCC(C)C4C(=O)N3Cc3ccccc3)ccc2F)cc1OC
InChIKey: PDTHXPVGGVIYNJ-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 471.57, ALogP 6.42, HBA 3, HBD 0, PSA 38.77, QED 0.39
Compound (SMILES): Cc1ccc(NC(=O)N2CCCC2C(=O)NCCc2ccccc2)cc1
InChIKey: QEHZKQCDAIRCGI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 351.45, ALogP 3.35, HBA 2, HBD 2, PSA 61.44, QED 0.87
Compound (SMILES): COc1ccc(-c2cc(C(=O)Nc3c(C)nn(Cc4ccccc4Cl)c3C)no2)cc1OC
InChIKey: JQTTTXKIMRLWHM-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 466.93, ALogP 5.13, HBA 7, HBD 1, PSA 91.41, QED 0.41
Compound (SMILES): COc1ccc(C(=O)NC2CCCc3ccccc32)cc1[N+](=O)[O-]
InChIKey: QMJIXAXHQYHNCX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 326.35, ALogP 3.41, HBA 4, HBD 1, PSA 81.47, QED 0.69
Compound (SMILES): Cc1cnc(C(=O)OCC(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)cn1
InChIKey: QWBHLAADALIJMT-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 413.44, ALogP 3.43, HBA 7, HBD 1, PSA 99, QED 0.49
Compound (SMILES): O=c1[nH]c(=O)n(-c2ccccc2)c2nc(O)cc(O)c12
InChIKey: UJWCMWRYXISZAE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 271.23, ALogP 0.49, HBA 6, HBD 3, PSA 108.21, QED 0.6
Compound (SMILES): Cc1nn(-c2ccc(C(=O)OC(C)C)cc2)c(C)c1[N+](=O)[O-]
InChIKey: FTCACQCCPPCRFJ-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 303.32, ALogP 2.96, HBA 6, HBD 0, PSA 87.26, QED 0.49
Compound (SMILES): CCCCC(=O)Nc1cc(NC(=O)CCCC)cc(C(=O)O)c1
InChIKey: YSVXQJKOFXTBKF-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 320.39, ALogP 3.64, HBA 3, HBD 3, PSA 95.5, QED 0.65
Compound (SMILES): CCO/C(O)=C(/Sc1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N)C(C)=O
InChIKey: XYHFXJOLWPQUDO-ZNTNEXAZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 416.5, ALogP 5.73, HBA 6, HBD 1, PSA 83.21, QED 0.3
Compound (SMILES): CC(C)c1ccc(OC(=O)c2cc(-c3ccccc3)on2)cc1
InChIKey: JBKGHUWRVKUANT-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 307.35, ALogP 4.68, HBA 4, HBD 0, PSA 52.33, QED 0.52
Compound (SMILES): O=C(O)CC1OCC=C2CN3CCC45c6ccccc6NC4C1C2CC35
InChIKey: SQIFUSVCLFHGOI-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 352.43, ALogP 2.24, HBA 4, HBD 2, PSA 61.8, QED 0.8
Compound (SMILES): CCc1ccc(NC(=O)CCc2nc3cccnc3n2Cc2ccc(OC)cc2)cc1
InChIKey: QSUHAYAJZRZIAU-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 414.51, ALogP 4.62, HBA 5, HBD 1, PSA 69.04, QED 0.46
Compound (SMILES): Sc1nnc(CCSCc2ccccc2)n1-c1ccccc1
InChIKey: XJTAQHQRWZHOPW-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 327.48, ALogP 4.03, HBA 5, HBD 1, PSA 30.71, QED 0.55
Compound (SMILES): COC(=O)c1ccc(NC(=O)c2c(NCc3cccc(F)c3)sc3c2CCCC3)cc1
InChIKey: VIKBJKCBQVAVGS-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 438.52, ALogP 5.42, HBA 5, HBD 2, PSA 67.43, QED 0.5
Compound (SMILES): N#Cc1c(O)nc(SCC(=O)Nc2ccc(OC(F)(F)Cl)cc2)nc1-c1ccccc1
InChIKey: IBPXVEMHXHTNOE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 462.87, ALogP 4.62, HBA 7, HBD 2, PSA 108.13, QED 0.3
Compound (SMILES): Cc1[nH]c2ccccc2c1C(c1ccncc1)N1CCCCC1
InChIKey: QJYUEUWLUZNUPR-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 305.43, ALogP 4.45, HBA 2, HBD 1, PSA 31.92, QED 0.78
Compound (SMILES): CC1CCCC(C)N1CC(=O)Nc1sc2c(c1C#N)CCC2
InChIKey: RTOAGBRHOJXOLX-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors ELISA Secondary Assay. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this ELISA dose response confirmation assay.), 733 (Primary dose response assay preceding this ELISA dose response confirmation assay.)]
Measurement: IC50 = 22495.44 nM (pChEMBL 4.650000095367432)
Descriptors: MW 317.46, ALogP 3.31, HBA 4, HBD 1, PSA 56.13, QED 0.93
Compound (SMILES): O=C(NCc1ccccc1Cl)C1CCN(S(=O)(=O)c2cccs2)CC1
InChIKey: JLJGHAPBKRIWMC-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 398.94, ALogP 3.12, HBA 4, HBD 1, PSA 66.48, QED 0.84
Compound (SMILES): CCCCc1ccc(NC(=O)c2cc(-c3ccc(C)c(F)c3)on2)cc1
InChIKey: AOLUTBDQKMHQDI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 352.41, ALogP 5.38, HBA 3, HBD 1, PSA 55.13, QED 0.65
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIKey: FIEMRFMJPOXCSR-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 406.94, ALogP 3.2, HBA 3, HBD 1, PSA 66.48, QED 0.8
Compound (SMILES): Cc1ccnc(SC2CC(=O)N(c3ccc(C(C)C)cc3)C2=O)n1
InChIKey: SXOUQVUEAOZXLK-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 341.44, ALogP 3.33, HBA 5, HBD 0, PSA 63.16, QED 0.63
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCc3cc(C(=O)N(C)Cc4ccccc4)ccc32)cc1
InChIKey: OERSDIOVEIJTMG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 420.53, ALogP 4.02, HBA 3, HBD 0, PSA 57.69, QED 0.63
Compound (SMILES): COc1ccc(S(=O)(=O)NNC(=O)c2ccc(-n3c(C)ccc3C)cc2)cc1
InChIKey: JGROSYKKBOTYJM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 399.47, ALogP 2.73, HBA 5, HBD 2, PSA 89.43, QED 0.62
Compound (SMILES): COc1cc(OC)c(OC)cc1CNCCc1ccc(OC)c(OC)c1
InChIKey: KOHBPUXPWPTURG-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 361.44, ALogP 3.06, HBA 6, HBD 1, PSA 58.18, QED 0.66
Compound (SMILES): COc1ccc(-c2nc(CNS(=O)(=O)c3ccc(OC)c(OC)c3)cs2)cc1
InChIKey: GMOOIICRZDETPI-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 420.51, ALogP 3.31, HBA 7, HBD 1, PSA 86.75, QED 0.6
Compound (SMILES): O=C1N=C(N2CCOCC2)S/C1=C/c1cccs1
InChIKey: KIXBNLUJUHXGFK-CSKARUKUSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 280.37, ALogP 2.05, HBA 5, HBD 0, PSA 41.9, QED 0.74
Compound (SMILES): O=C(Nc1ccc2oc(-c3ccc(Cl)c(Cl)c3)nc2c1)c1nc[nH]n1
InChIKey: YXYZRZKHFQPXTH-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 374.19, ALogP 4.17, HBA 5, HBD 2, PSA 96.7, QED 0.56
Compound (SMILES): CCOc1ccc(-c2cc(-c3nc(-c4cc(OC)c(OC)c(OC)c4)no3)[nH]n2)cc1
InChIKey: FIMKWQBZYUCRIP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 422.44, ALogP 4.22, HBA 8, HBD 1, PSA 104.52, QED 0.45
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](C)n3cc(CCCN=C(N)N)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc(CCCC)nn3)CC2)n1.Cl
InChIKey: HYEXLUINQYGTCR-XYLISLPCSA-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 893.12, ALogP -0.37, HBA 19, HBD 4, PSA 277.33, QED 0.03
Compound (SMILES): CC[N+](C)(CC)CCC(c1ccccc1)C1CCCCC1
InChIKey: IPASUAYDNZLYOE-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 288.5, ALogP 5.23, HBA 0, HBD 0, PSA 0, QED 0.6
Compound (SMILES): CNCc1ccccc1Sc1ccc(O)c(O)c1.O=C(O)/C=C\C(=O)O
InChIKey: CFRDXVIPIQMLKR-BTJKTKAUSA-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 261.35, ALogP 2.97, HBA 4, HBD 3, PSA 52.49, QED 0.74
Compound (SMILES): CN(C)CCOC(c1ccccc1)c1ccccc1.Cn1c(=O)c2[nH]c(Cl)nc2n(C(=O)O)c1=O
InChIKey: NTZCUBODONTYCA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 499.96
Compound (SMILES): COc1ccc(CCN(C)CCCN2CC(c3ccccc3)CC2=O)cc1OC.O=C(O)C(=O)O
InChIKey: GOJSLQKBJLJWJC-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 396.53, ALogP 3.58, HBA 4, HBD 0, PSA 42.01, QED 0.62
Compound (SMILES): CCN(CC)CCNC(=O)c1ccccn1.O=C(O)/C=C\C(=O)O
InChIKey: VQDVTPLEGHYJHK-BTJKTKAUSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 221.3, ALogP 1.15, HBA 3, HBD 1, PSA 45.23, QED 0.78
Compound (SMILES): O=P(O)(CN1CCCCCC1)C1Cc2ccccc2C1
InChIKey: IMORBMUDBNKRIY-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 293.35, ALogP 3.26, HBA 2, HBD 1, PSA 40.54, QED 0.87
Compound (SMILES): Cc1cc(C)c2nc(O)c(C(c3nnnn3CC3CCCO3)N3CCCC(C)C3)cc2c1
InChIKey: FCMYNNFNLZEDLH-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 436.56, ALogP 3.54, HBA 8, HBD 1, PSA 89.19, QED 0.65
Compound (SMILES): O=C(CCS(=O)(=O)c1ccccc1)Nc1ccc(-c2nc3ccccc3s2)c(O)c1
InChIKey: YSRMTDLWBVJXPN-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 438.53, ALogP 4.47, HBA 6, HBD 2, PSA 96.36, QED 0.46
Compound (SMILES): CCc1nnc(NC(=O)CSc2nnc(COc3ccccc3)n2Cc2ccccc2)s1
InChIKey: BVLYFAYLHHNOCL-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 466.59, ALogP 4.05, HBA 9, HBD 1, PSA 94.82, QED 0.35
Compound (SMILES): CC1CCCN(c2oc(-c3cccc4ccccc34)nc2C#N)C1
InChIKey: NRMQRLSNGIFTGK-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 317.39, ALogP 4.6, HBA 4, HBD 0, PSA 53.06, QED 0.69
Compound (SMILES): CCCN(CCC)CCCNC(=O)C1CCC(CNS(=O)(=O)c2cccc3nsnc23)CC1
InChIKey: JYACHFBOHDWAIY-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 495.72, ALogP 3.4, HBA 7, HBD 2, PSA 104.29, QED 0.41
Compound (SMILES): CN1C(=O)N(C)C(=O)C2(Cc3cc(N)ccc3N3CCN(c4ccccc4F)CC32)C1=O
InChIKey: HDCQCUNQDDNREQ-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 437.48, ALogP 1.7, HBA 6, HBD 1, PSA 90.19, QED 0.54
Compound (SMILES): COC(=O)CCC(=O)NNC(=O)c1ccc(Br)cc1
InChIKey: BUVLEONNOHKPSJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 329.15, ALogP 1.16, HBA 4, HBD 2, PSA 84.5, QED 0.64
Compound (SMILES): Cc1cccc(OCCOC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c1
InChIKey: AMWLVIRTAHIZAS-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 409.53, ALogP 3.08, HBA 6, HBD 0, PSA 72.91, QED 0.52
Compound (SMILES): O=C(CSc1nc2cc(Cl)c[nH]c-2n1)NCC(=O)Nc1ccc(F)c(F)c1F
InChIKey: SNOFBJJXIPKQGF-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 429.81, ALogP 2.83, HBA 5, HBD 3, PSA 99.77, QED 0.41
Compound (SMILES): CCOc1ccc(S(=O)(=O)NCCC(=O)OCN2C(=O)c3ccccc3C2=O)cc1
InChIKey: JCAUBIRELTXCQD-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 432.45, ALogP 1.55, HBA 7, HBD 1, PSA 119.08, QED 0.47
Compound (SMILES): Cc1ccccc1C(O)c1ccccn1
InChIKey: MTSBLFNKDBZFHR-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 199.25, ALogP 2.47, HBA 2, HBD 1, PSA 33.12, QED 0.81
Compound (SMILES): Cc1ccc(/C=C2/Sc3ccc(C(=O)N4CCN(C)CC4)cc3NC2=O)cc1
InChIKey: WCZOXMKLJQLIEQ-DEDYPNTBSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 393.51, ALogP 3.47, HBA 4, HBD 1, PSA 52.65, QED 0.79
Compound (SMILES): CCCCCc1c(C)nc(Nc2ccc(F)cc2)nc1O
InChIKey: YSXWSWNIZLJPJW-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 289.35, ALogP 4.11, HBA 4, HBD 2, PSA 58.04, QED 0.79
Compound (SMILES): COc1cccc(NS(=O)(=O)c2ccc3c(c2)N(C(C)=O)CCO3)c1
InChIKey: WXZFLHGQJWXJKB-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 362.41, ALogP 2.24, HBA 5, HBD 1, PSA 84.94, QED 0.9
Compound (SMILES): O=C(C1CCC(=O)N1Cc1ccccc1Cl)N1CCN(c2ccc(F)cc2)CC1
InChIKey: ABTCRZZPFNEMKM-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 415.9, ALogP 3.32, HBA 3, HBD 0, PSA 43.86, QED 0.77
Compound (SMILES): CCn1c(SCc2ccc(C)cc2)nnc1C1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1
InChIKey: HEWIKJPAPASPES-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  6410 nM (pChEMBL 5.192999839782715)
Descriptors: MW 486.66, ALogP 4.48, HBA 7, HBD 0, PSA 77.32, QED 0.44
Compound (SMILES): CCOC(=O)N1CCN(Cc2oc(CO)cc(=O)c2O)CC1
InChIKey: PBBNFPFIUACSDL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 312.32, ALogP 0.11, HBA 7, HBD 2, PSA 103.45, QED 0.81
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: HJHOWECKONEYNF-BJMVGYQFSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 375.41, ALogP 1.61, HBA 5, HBD 2, PSA 132.4, QED 0.43
Compound (SMILES): Cc1cccc2cc(CN(CC3CCCO3)C(=O)c3ccncc3)c(O)nc12
InChIKey: XBVKDAMWBHOWNK-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 377.44, ALogP 3.47, HBA 5, HBD 1, PSA 75.55, QED 0.74
Compound (SMILES): CC(=O)N1CCN(S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)C1C(C)C
InChIKey: NFTJONSCKYFMHR-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 355.42, ALogP 1.74, HBA 5, HBD 0, PSA 100.83, QED 0.6
Compound (SMILES): CCC1=NN(C(=O)C(=O)Nc2ccc(OC)cc2)C(O)(C(F)(F)F)C1
InChIKey: WPNBEFVLUHAOOQ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 359.3, ALogP 1.88, HBA 5, HBD 2, PSA 91.23, QED 0.81
Compound (SMILES): Cc1nnc(SCC(=O)Nc2sccc2C#N)n1Cc1ccccc1
InChIKey: JYJWUVSWPHOSKA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 369.48, ALogP 3.3, HBA 7, HBD 1, PSA 83.6, QED 0.67
Compound (SMILES): CCOC(=O)c1cnn(-c2ccc(C)cc2)c1N
InChIKey: HYLAFESEWXPMFD-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 245.28, ALogP 1.94, HBA 5, HBD 1, PSA 70.14, QED 0.84
Compound (SMILES): O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C/c1coc2ccc(O)cc2c1=O
InChIKey: MCHJMVLDJAIFBY-OVCLIPMQSA-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 376.32, ALogP 2.17, HBA 6, HBD 2, PSA 116.92, QED 0.52
Compound (SMILES): COCCN1C(=O)N(c2cccc(OC)c2)C(=O)C1CC(=O)Nc1ccc(Cl)cc1
InChIKey: WROGSUGZPJOBDY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 431.88, ALogP 3.16, HBA 5, HBD 1, PSA 88.18, QED 0.65
Compound (SMILES): O=C(Cc1ccccc1)N1CCC2(CC1)NCCc1[nH]cnc12
InChIKey: PJQVYLNRMWPQOK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 310.4, ALogP 1.62, HBA 3, HBD 2, PSA 61.02, QED 0.89
Compound (SMILES): Cc1c(CCO)c(=O)[nH]n1C(=O)c1c(F)cccc1F
InChIKey: QEJGOCHENXCWKJ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 282.25, ALogP 0.99, HBA 4, HBD 2, PSA 75.09, QED 0.88
Compound (SMILES): CC(C)NC(=O)c1ccc(-c2ccccc2C(F)(F)F)o1
InChIKey: RRDOUPNKIWKFRC-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 297.28, ALogP 4.1, HBA 2, HBD 1, PSA 42.24, QED 0.93
Compound (SMILES): O=C(Nc1ccc2[nH]c(O)nc2c1)c1ccc(Cl)c(Cl)c1
InChIKey: IKBFKACRMVEESM-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 = 10 nM (pChEMBL 8)
Descriptors: MW 322.15, ALogP 3.83, HBA 3, HBD 3, PSA 78.01, QED 0.67
Compound (SMILES): COc1ccc(N2C(=O)CSC23C(=O)N2CCCc4cccc3c42)cc1
InChIKey: IBRATCIPRCYTTO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 366.44, ALogP 2.92, HBA 4, HBD 0, PSA 49.85, QED 0.82
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)c1ccc([N+](=O)[O-])o1)CC2
InChIKey: WZFXNESNLNHXKT-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 332.31, ALogP 2.4, HBA 6, HBD 0, PSA 95.05, QED 0.63
Compound (SMILES): Cc1ccccc1-n1c(SCc2c(C)noc2C)nnc1-c1ccncc1
InChIKey: FMHXDMDVAWGLAA-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 377.47, ALogP 4.53, HBA 7, HBD 0, PSA 69.63, QED 0.48
Compound (SMILES): O=C(NCc1cn2ccccc2n1)c1ccc2c(c1)OCO2
InChIKey: MRYVXCURWMQARN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 295.3, ALogP 1.99, HBA 5, HBD 1, PSA 64.86, QED 0.8
Compound (SMILES): CCN(Cc1ccccc1)C(=O)CSc1nc(C)cc(O)n1
InChIKey: PAIXOJHCZSGIOE-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 317.41, ALogP 2.63, HBA 5, HBD 1, PSA 66.32, QED 0.66
Compound (SMILES): Cc1ccc(-c2nc(CS(=O)(=O)CC(=O)NCc3ccc4c(c3)OCO4)c(C)o2)cc1
InChIKey: KSSHPEBXDKCVCE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 442.49, ALogP 2.92, HBA 7, HBD 1, PSA 107.73, QED 0.6