lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(N/C(=C\c1ccccc1)C(=O)N1CCOCC1)c1ccccc1Cl
InChIKey: RBGFVDNVOUOTGF-JXAWBTAJSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 370.84, ALogP 2.97, HBA 3, HBD 1, PSA 58.64, QED 0.84
Compound (SMILES): O=C(COc1ccc([N+](=O)[O-])cc1)Nc1ccc(CN2CCOCC2)cc1
InChIKey: QVZDVWXUYVGCBH-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 41116.53 nM (pChEMBL 4.389999866485596)
Descriptors: MW 371.39, ALogP 2.44, HBA 6, HBD 1, PSA 93.94, QED 0.59
Compound (SMILES): CCN1C(=O)c2cccc3c(NC(=O)c4ccc5c(c4)OCCO5)ccc1c23
InChIKey: WYXKGMOPLPOZHB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 374.4, ALogP 3.84, HBA 4, HBD 1, PSA 67.87, QED 0.76
Compound (SMILES): CCS(=O)(=O)N1CCN(C(C)CCc2ccccc2)CC1
InChIKey: KLMWFTADYZTZLP-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 310.46, ALogP 1.98, HBA 3, HBD 0, PSA 40.62, QED 0.81
Compound (SMILES): COCC(=O)Nc1cc(OC)c(Cl)cc1OC
InChIKey: RBAUEERURLKYPQ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 259.69, ALogP 1.94, HBA 4, HBD 1, PSA 56.79, QED 0.88
Compound (SMILES): CC(C)c1nn2c(O)cc(=O)nc2s1
InChIKey: GGZQJDLVPIUGGO-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 211.25, ALogP 0.98, HBA 6, HBD 1, PSA 67.49, QED 0.76
Compound (SMILES): CCCCCCCC[S+]([O-])C1CCS(=O)(=O)C1
InChIKey: LVQLIPAPFDQCOI-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 = 10 nM (pChEMBL 8)
Descriptors: MW 280.45, ALogP 2.28, HBA 3, HBD 0, PSA 57.2, QED 0.51
Compound (SMILES): COc1cc(CNc2ccc3c(c2)CCC3)cc(OC)c1O
InChIKey: DISFOFHRXVIELB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 299.37, ALogP 3.51, HBA 4, HBD 2, PSA 50.72, QED 0.89
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2CNCCN2CCOC2=O)c(F)c1
InChIKey: GEYIAPHPCRKWLX-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 410.45, ALogP 3.23, HBA 6, HBD 1, PSA 68.62, QED 0.58
Compound (SMILES): OC(c1ccccc1)c1nccc2ccccc12
InChIKey: XTNQTRGVYBQXLK-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 235.29, ALogP 3.32, HBA 2, HBD 1, PSA 33.12, QED 0.74
Compound (SMILES): CSc1ccc(CN2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1.O=C(O)C(=O)O
InChIKey: KLSXZWNPHOXTTI-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 371.46, ALogP 3.27, HBA 5, HBD 0, PSA 66.69, QED 0.46
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)c1ccc(-n2ccnc2)nc1
InChIKey: PTFHFIOEEJJJLG-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 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 312.76, ALogP 3.48, HBA 4, HBD 1, PSA 59.81, QED 0.81
Compound (SMILES): CCOC(=O)C1(Cc2cccc(Cl)c2)CCCN(C2CCN(C(C)=O)CC2)C1
InChIKey: MHRHKCIPQQRAHL-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 406.95, ALogP 3.54, HBA 4, HBD 0, PSA 49.85, QED 0.7
Compound (SMILES): CN1C(=S)SC(N2OC3C(=O)N(c4ccccc4)C(=O)C3C2c2ccc(Cl)cc2)C1(C)C
InChIKey: QIRZFAXCHZGXTJ-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 488.03, ALogP 4.25, HBA 6, HBD 0, PSA 53.09, QED 0.47
Compound (SMILES): CCC(Oc1ccccc1C)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1
InChIKey: HMZQNIPFBZYONO-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 429.5, ALogP 3.89, HBA 6, HBD 2, PSA 110.53, QED 0.56
Compound (SMILES): CN(C)CCNC(=O)c1cc2c(=O)n(C)c3ccccc3c2n1C
InChIKey: IDQSLXPWVRGAEJ-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 326.4, ALogP 1.32, HBA 5, HBD 1, PSA 59.27, QED 0.79
Compound (SMILES): Cc1cccn2c(=O)c3cc(C#N)c(=O)n(CC4CCCO4)c3nc12
InChIKey: KYYGJWAPIMQTMV-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 336.35, ALogP 1.37, HBA 7, HBD 0, PSA 89.39, QED 0.66
Compound (SMILES): Cc1nc2nc(SCC(=O)N(C)Cc3ccccc3)nn2c(C)c1Cc1ccccc1Cl
InChIKey: DJHLMEADDRHTSN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 466.01, ALogP 4.74, HBA 6, HBD 0, PSA 63.39, QED 0.37
Compound (SMILES): CCOC(=O)N/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(C(C)(C)C)C(=O)[C@H]3CC[C@H]12
InChIKey: UBJFELBVTVXFSZ-PVGDMGBLSA-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 395.46, ALogP 0.64, HBA 7, HBD 3, PSA 128.53, QED 0.46
Compound (SMILES): CCCC12CN3CC(CCC)(CN(C1)C3c1ccccc1)C2=O
InChIKey: GIVICBKBCMPIFR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 312.46, ALogP 3.47, HBA 3, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): COC(=O)C1CCN(C(=O)c2ccc(OC3CCN(Cc4ccccn4)CC3)cc2)CC1
InChIKey: NZMPVAUDZXCXPR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 437.54, ALogP 3.15, HBA 6, HBD 0, PSA 71.97, QED 0.65
Compound (SMILES): COC(=O)c1ccccc1NC(=O)c1cccc(NC(=O)c2ccc(Br)o2)c1C
InChIKey: KNROMMVHGZFXKY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 457.28, ALogP 4.64, HBA 5, HBD 2, PSA 97.64, QED 0.54
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)c1cc2sccc2n1C
InChIKey: WDQSECOYIBTLPP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 328.39, ALogP 3.67, HBA 5, HBD 1, PSA 60.33, QED 0.74
Compound (SMILES): Cc1ccc(NC(=O)c2oc3c(c2C)-c2[nH]ncc2CC3)c(Cl)c1
InChIKey: PYXGUYNJCUIQTJ-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 341.8, ALogP 4.29, HBA 3, HBD 2, PSA 70.92, QED 0.73
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)C2c3ccccc3C(=O)N21)C(=O)N1CCC[C@@H]1C(=O)O
InChIKey: CFUNPOBDQKNWHN-YGZCJARRSA-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 528.61, ALogP 3.24, HBA 4, HBD 3, PSA 122.81, QED 0.45
Compound (SMILES): CCOC(=O)Cc1csc(SCC(=O)N2CCN(c3ccc(OC)cc3)CC2)n1
InChIKey: GZISKFNURTUZKV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 435.57, ALogP 2.7, HBA 8, HBD 0, PSA 71.97, QED 0.47
Compound (SMILES): Cc1ccc(NC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)cc1
InChIKey: PCSKYQKEPOLURC-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 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 372.42, ALogP 4.16, HBA 3, HBD 1, PSA 66.48, QED 0.68
Compound (SMILES): Cc1cc(C(=O)CSc2nnnn2C2CC2)c(C)n1Cc1ccccc1
InChIKey: BYSREAPWUOQKKT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: PUBCHEM_BIOASSAY: Dose Response Cell Based Assay for Agonists of the S1P2 Receptor of Purchased Analogues. (Class of assay: confirmatory) [Related pubchem assays: 729, 843, 854, 736 ]
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 367.48, ALogP 3.45, HBA 7, HBD 0, PSA 65.6, QED 0.47
Compound (SMILES): Cn1c(N)c(C(=O)COC(=O)C2CCCCC2)c(=O)n(C)c1=O
InChIKey: WNBWIXLXKMZKJS-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 6732.95 nM (pChEMBL 5.170000076293945)
Descriptors: MW 323.35, ALogP -0.03, HBA 8, HBD 1, PSA 113.39, QED 0.61
Compound (SMILES): NC(=O)C1CCN(c2nc(C3CC3)nc3c2nnn3Cc2ccccc2)CC1
InChIKey: GANBHEFBPZQUMN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 377.45, ALogP 1.85, HBA 7, HBD 1, PSA 102.82, QED 0.73
Compound (SMILES): CN(C)c1cc(O)c(C(S)=Nc2ccccc2)c(N(C)C)c1
InChIKey: JZHSTCFALYCRND-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 315.44, ALogP 3.53, HBA 4, HBD 2, PSA 39.07, QED 0.51
Compound (SMILES): CCC(C)NC(=O)Cn1c(=O)n(CCCCC(=O)NCc2ccco2)c(=O)c2ccccc21
InChIKey: QNXKDKSOCQIGMF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 454.53, ALogP 2.16, HBA 7, HBD 2, PSA 115.34, QED 0.43
Compound (SMILES): O=C(NC1=NCCS1)c1ccc(Cl)c(Cl)c1
InChIKey: YSYQCVXDJUMRGQ-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 275.16, ALogP 2.83, HBA 3, HBD 1, PSA 41.46, QED 0.86
Compound (SMILES): COc1ccc(-n2cnc3cc(NC(=O)c4ccco4)ccc32)cc1
InChIKey: CMLAJSGOZMWKJK-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 333.35, ALogP 3.88, HBA 5, HBD 1, PSA 69.29, QED 0.62
Compound (SMILES): CCCc1nc2oc(C(=O)OCC)c(N)c2c2c1COC(C)(C)C2
InChIKey: DPOKYUTWNYFUJT-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 332.4, ALogP 3.39, HBA 6, HBD 1, PSA 87.58, QED 0.86
Compound (SMILES): COc1ccc(-n2c(NNC(C)=O)nc3sc4c(c3c2=O)CCCC4)cc1
InChIKey: RETVFDZIOPXWOD-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 384.46, ALogP 2.8, HBA 7, HBD 2, PSA 85.25, QED 0.68
Compound (SMILES): CCOCCCNC(=O)C(NC(=O)c1ccccc1O)c1ccc(C)cc1
InChIKey: XANXRIOWDQOKFY-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 370.45, ALogP 2.71, HBA 4, HBD 3, PSA 87.66, QED 0.59
Compound (SMILES): O=C(NCCCN1CCOCC1)c1ccc2c(c1)N(Cc1ccccc1)CCS2
InChIKey: XNKZMYHTUIRQMQ-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 411.57, ALogP 3.25, HBA 5, HBD 1, PSA 44.81, QED 0.71
Compound (SMILES): O=C(CCn1cnc2onc(-c3ccc(F)cc3)c2c1=O)Nc1ccc(F)c(Cl)c1
InChIKey: KXDSJYPFEHQYAB-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 430.8, ALogP 4.01, HBA 6, HBD 1, PSA 90.02, QED 0.52
Compound (SMILES): CCOC(=O)/C=C/C(=O)NNC(=O)c1ccccc1Cl
InChIKey: DIKHZNCZLIYZDM-BQYQJAHWSA-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 296.71, ALogP 1.22, HBA 4, HBD 2, PSA 84.5, QED 0.5
Compound (SMILES): Cc1cccc(NC(=O)C[n+]2ccc(N(C)C)cc2)c1.[Cl-]
InChIKey: RSZAFAHGVDAJSL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 270.36, ALogP 1.99, HBA 2, HBD 1, PSA 36.22, QED 0.86
Compound (SMILES): CC(C)c1ccc(C2Sc3ccccc3NC3=C2C(=O)c2ccccc23)cc1
InChIKey: DZRRVNBGBJZDEK-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 383.52, ALogP 6.68, HBA 3, HBD 1, PSA 29.1, QED 0.54
Compound (SMILES): CO[C@H]1C([C@@]2(C)O[C@@H]2CC=C(C)C)[C@]2(CC[C@H]1OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CO2
InChIKey: NGGMYCMLYOUNGM-ZVVCMXCESA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 458.55, ALogP 3.92, HBA 6, HBD 1, PSA 97.89, QED 0.17
Compound (SMILES): CCCNC(=O)N1C2CCC1CC(O)(c1cccnc1)C2
InChIKey: ZAUMOTUQYBQDCY-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 289.38, ALogP 2.02, HBA 3, HBD 2, PSA 65.46, QED 0.89
Compound (SMILES): Nc1cccc2c1C(=O)N(C(=O)c1ccc(S(=O)(=O)N3CCCCCC3)cc1)C2=O
InChIKey: PDCYSDOOWIRTJB-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 427.48, ALogP 2.27, HBA 6, HBD 1, PSA 117.85, QED 0.59
Compound (SMILES): O=C(COC(=O)c1ccccc1C(=O)c1ccccc1)NCCc1ccc(Cl)cc1Cl
InChIKey: GJIWXFBZSPXSFM-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 456.33, ALogP 4.74, HBA 4, HBD 1, PSA 72.47, QED 0.39
Compound (SMILES): CC(C)c1ccc(NC(S)=NN2CCN(C)CC2)cc1
InChIKey: OHLVFPUGZFXSBZ-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 292.45, ALogP 2.67, HBA 3, HBD 2, PSA 30.87, QED 0.51
Compound (SMILES): Cc1cc(N2CCN(c3ccccc3)CC2)n2c(n1)nc1ccccc12
InChIKey: HTCPBBRVQOJGGP-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 343.43, ALogP 3.52, HBA 5, HBD 0, PSA 36.67, QED 0.56
Compound (SMILES): Cc1cc(NC(=O)C2CC(c3cccc(Br)c3)=NO2)no1
InChIKey: PFLFEOGTUVXNCI-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 350.17, ALogP 2.88, HBA 5, HBD 1, PSA 76.72, QED 0.92
Compound (SMILES): CCCCNC(=O)CCCn1c(=O)c2ccccc2n(CC(=O)Nc2ccccc2OCC)c1=O
InChIKey: NEDAQWRHGQZWBJ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 480.57, ALogP 2.9, HBA 7, HBD 2, PSA 111.43, QED 0.39
Compound (SMILES): CCCn1cc2c3c(cccc31)C1CC(C)CN(C)C1C2.O=C(O)C(O)C(O)C(=O)O
InChIKey: RCYQBHDBMZXLMQ-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 282.43, ALogP 4.03, HBA 2, HBD 0, PSA 8.17, QED 0.81
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)Nc1cc2c(cc1N1CCCC1)n(C)c(=O)n2C
InChIKey: MRZPLRLSSMDDEQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 437.5, ALogP 3.3, HBA 7, HBD 2, PSA 97.6, QED 0.6
Compound (SMILES): Clc1ccc(-c2cnnc(-c3ccccn3)n2)cc1
InChIKey: HETGXEXWDYUUPS-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 268.71, ALogP 3.25, HBA 4, HBD 0, PSA 51.56, QED 0.72
Compound (SMILES): O=C(OCCOc1cccc(Cl)c1)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1
InChIKey: XTWXDHCOSKNHNB-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 509.02, ALogP 3.59, HBA 7, HBD 0, PSA 85.38, QED 0.4
Compound (SMILES): CC1CC(C)CN(C(S)=Nc2ccc(OC(F)F)cc2)C1
InChIKey: GIEMNARTKVACPE-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 314.4, ALogP 4.18, HBA 2, HBD 1, PSA 24.83, QED 0.51
Compound (SMILES): COc1cccc(NC(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)c1
InChIKey: CWZFEBPRYUEDJI-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 338.32, ALogP 4.12, HBA 5, HBD 1, PSA 94.61, QED 0.56
Compound (SMILES): COc1ccc(Br)cc1CNC(=O)CN1CCSc2ccccc21
InChIKey: KGRCGPHTRAWULZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 407.33, ALogP 3.69, HBA 4, HBD 1, PSA 41.57, QED 0.82
Compound (SMILES): Nc1ccc2oc(-c3ccccn3)nc2c1
InChIKey: WBDNRGDGFKMSRB-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 211.22, ALogP 2.47, HBA 4, HBD 1, PSA 64.94, QED 0.63
Compound (SMILES): Cc1sc(-c2cccnc2)nc1OC(=O)C1CC1
InChIKey: WYXKCEZCUXITDP-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 260.32, ALogP 2.83, HBA 5, HBD 0, PSA 52.08, QED 0.8
Compound (SMILES): COC(=O)c1c(C)oc2cc(Br)c(OCC(=O)C(C)(C)C)cc12
InChIKey: DRNHVVJPFSVOGD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 10 nM (pChEMBL 8)
Descriptors: MW 383.24, ALogP 4.28, HBA 5, HBD 0, PSA 65.74, QED 0.74
Compound (SMILES): COc1cccc(N2CCN(CC(=O)C34CC5CC(CC(C5)C3)C4)CC2)c1
InChIKey: KYBIYLQZPHOUBG-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 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 368.52, ALogP 3.6, HBA 4, HBD 0, PSA 32.78, QED 0.79
Compound (SMILES): NC1=NC(=O)CC(C(=O)NCCc2ccccc2)S1
InChIKey: NCUARQUPUKJTAG-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 277.35, ALogP 0.69, HBA 4, HBD 2, PSA 84.55, QED 0.85
Compound (SMILES): CN(Cc1cnccn1)C(=O)CC1C(=O)NCCN1Cc1cccc(F)c1
InChIKey: QGNFZFUTGWYFKP-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 371.42, ALogP 0.96, HBA 5, HBD 1, PSA 78.43, QED 0.82
Compound (SMILES): COc1cc2c(cc1OC)C(COc1ccc(F)cc1)NCC2
InChIKey: OWLXVRYRDSZRJB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 317.36, ALogP 3.11, HBA 4, HBD 1, PSA 39.72, QED 0.92
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3OC)c2)cc1.Cl
InChIKey: FRTPMZQUDYDFTD-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 559.09, ALogP 4.47, HBA 6, HBD 3, PSA 116.84, QED 0.3
Compound (SMILES): COCCCN=C(S)NC1CC2CCCC(C1)N2Cc1ccco1
InChIKey: IRYQXACHEAUEQF-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 351.52, ALogP 3.08, HBA 4, HBD 2, PSA 50, QED 0.34
Compound (SMILES): Cc1ccn2c(CNC(C)CCn3cccn3)c(C(=O)N3CCCCCC3)nc2c1
InChIKey: VZNIBRVDOPTVJI-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 408.55, ALogP 3.42, HBA 6, HBD 1, PSA 67.46, QED 0.65
Compound (SMILES): CCOc1ccccc1OCCCOc1ccc(C)cc1Br
InChIKey: QWKUGBWTLYFYME-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 365.27, ALogP 5, HBA 3, HBD 0, PSA 27.69, QED 0.62
Compound (SMILES): Cn1nccc1C(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: OIWKXHXUKUSKTC-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 269.23, ALogP 2.69, HBA 3, HBD 1, PSA 46.92, QED 0.91
Compound (SMILES): O=C(COC(=O)c1[nH]nc2ccccc12)NCc1ccccc1
InChIKey: YPCNNFYAXZIHLA-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 309.32, ALogP 2.04, HBA 4, HBD 2, PSA 84.08, QED 0.71
Compound (SMILES): N=C1SC(CC(=O)Nc2ccc([N+](=O)[O-])cc2)C(=O)N1c1ccccc1
InChIKey: XVXISDWEFHLYIK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 370.39, ALogP 3.01, HBA 6, HBD 2, PSA 116.4, QED 0.62
Compound (SMILES): Cc1nc(SCC(=O)N2CC(=O)Nc3ccccc32)nc(C)c1C
InChIKey: XDOBGUVSBRJTKZ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 342.42, ALogP 2.48, HBA 5, HBD 1, PSA 75.19, QED 0.68
Compound (SMILES): NC(=O)c1ccccc1NC(=O)/C=C/c1ccccc1
InChIKey: IQILKLTVDIIKTK-ZHACJKMWSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 266.3, ALogP 2.44, HBA 2, HBD 2, PSA 72.19, QED 0.83
Compound (SMILES): COc1ccc(C(=O)N(c2ccc(OC)cc2)S(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)cc1
InChIKey: MGSPKDGDGKJIKM-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 481.53, ALogP 2.93, HBA 8, HBD 0, PSA 99.84, QED 0.42
Compound (SMILES): CC(=O)c1[nH]nnc1Nc1nc(C)cc(C)n1
InChIKey: YYHFUFGJWGLHDX-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 232.25, ALogP 1.16, HBA 6, HBD 2, PSA 96.45, QED 0.77
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(C(=O)NC(=S)N(CCC#N)Cc2cccnc2)c1
InChIKey: FHNMAGREBFYEIP-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 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 431.54, ALogP 1.76, HBA 6, HBD 1, PSA 106.4, QED 0.67
Compound (SMILES): O=C(Cn1cc(C(F)(F)F)cc(Cl)c1=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl
InChIKey: IKQYDGBMXKCLEL-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 514.31, ALogP 2.83, HBA 6, HBD 1, PSA 97.71, QED 0.66
Compound (SMILES): CC1=C(C#N)C(Nc2cc(C)ccn2)(C(F)(F)F)C(=O)N1
InChIKey: WSMRMIJSZNSBQQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 296.25, ALogP 2.03, HBA 4, HBD 2, PSA 77.81, QED 0.88
Compound (SMILES): N#CCSc1nnc(COc2cccc3ccccc23)n1-c1cccc(Cl)c1
InChIKey: BVRMUYCYAKQBCW-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 406.9, ALogP 5.27, HBA 6, HBD 0, PSA 63.73, QED 0.41
Compound (SMILES): O=C(O)[C@H]1CCc2ccc3ccccc3c2[C@H]1c1cccc2ccccc12
InChIKey: OSMADBDRFADZPJ-UPVQGACJSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 352.43, ALogP 5.77, HBA 1, HBD 1, PSA 37.3, QED 0.5
Compound (SMILES): CCN=C(S)Nc1ccc(C)c(S(=O)(=O)Nc2ccccc2OC)c1
InChIKey: WYYZCPZSVJVZAB-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 379.51, ALogP 3.52, HBA 4, HBD 3, PSA 79.79, QED 0.41
Compound (SMILES): Cc1ccc(NC(=O)COC(=O)c2ccccc2Nc2ccccc2)cc1
InChIKey: KWEIDEKYTDJTPF-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 360.41, ALogP 4.53, HBA 4, HBD 2, PSA 67.43, QED 0.63
Compound (SMILES): O=C(Oc1ccc(OC(=O)c2ccco2)c(S(=O)(=O)c2ccc(Br)cc2)c1)c1ccco1
InChIKey: GPKHKQPJXZVCEI-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 517.31, ALogP 4.91, HBA 8, HBD 0, PSA 113.02, QED 0.26
Compound (SMILES): COc1ccccc1-n1c(S)nnc1-c1ccco1
InChIKey: JOSHTNXFBNZWCO-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 273.32, ALogP 2.82, HBA 6, HBD 1, PSA 53.08, QED 0.75
Compound (SMILES): O=C(NNC(=O)C1CC=CCC1C(=O)O)c1ccc(Cl)cc1
InChIKey: MOCKPTILJDRBET-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 322.75, ALogP 1.77, HBA 3, HBD 3, PSA 95.5, QED 0.58
Compound (SMILES): C=C(CCC(=O)c1ccccc1)C(=O)c1ccccc1
InChIKey: RXIKILZUCOXFDO-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 264.32, ALogP 4.09, HBA 2, HBD 0, PSA 34.14, QED 0.58
Compound (SMILES): O=C(O)CN1c2cccc3cccc(c23)S1(=O)=O
InChIKey: BUHOBZOVOOSPQE-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 263.27, ALogP 1.43, HBA 3, HBD 1, PSA 74.68, QED 0.89
Compound (SMILES): Cc1nnc(NC(=O)CSc2nnc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)n2C)s1
InChIKey: ZRIALGWJOMDBSO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 479.61, ALogP 2.16, HBA 10, HBD 1, PSA 122.97, QED 0.51