lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(NC(=O)CN(C)S(=O)(=O)c2c[nH]cn2)c1C
InChIKey: AKNSRWZPYDBAPR-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 322.39, ALogP 1.29, HBA 4, HBD 2, PSA 95.16, QED 0.87
Compound (SMILES): O=C(O)c1cccc2c1NC(c1ccc([N+](=O)[O-])cc1)C1CC=CC21
InChIKey: WOKVXSNZKHRNTH-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4immunitygroup A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22736
Assay: PUBCHEM_BIOASSAY: Fluorescence Polarization Dose Response Assay for TR3-Based Bcl-B Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1240, 748, 432 ]
Measurement: EC50 = 5410 nM (pChEMBL 5.269999980926514)
Descriptors: MW 336.35, ALogP 4.12, HBA 4, HBD 2, PSA 92.47, QED 0.5
Compound (SMILES): O=[N+]([O-])c1cc(-n2cccc2)ccc1N1CCOCC1
InChIKey: GBGMZYWREDNOEC-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 273.29, ALogP 2.22, HBA 5, HBD 0, PSA 60.54, QED 0.64
Compound (SMILES): COC(=O)c1ccc([C@@H]2Nc3c(OC)ccc(C)c3[C@@H]3C=CC[C@@H]32)cc1
InChIKey: XNBLUTHRXBHSOM-UWVAXJGDSA-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 349.43, ALogP 4.62, HBA 4, HBD 1, PSA 47.56, QED 0.65
Compound (SMILES): Clc1ccccc1Cc1noc(CN2CCCCC2CCc2ccccn2)n1
InChIKey: BBGMVTDKNUNVNS-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 396.92, ALogP 4.7, HBA 5, HBD 0, PSA 55.05, QED 0.58
Compound (SMILES): CC1Cc2ccccc2N1C(=O)CSc1nnc2n1C(C)(C)Cc1ccccc1-2
InChIKey: RGTHRIQKQXWIHS-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 404.54, ALogP 4.31, HBA 5, HBD 0, PSA 51.02, QED 0.61
Compound (SMILES): CC(=O)Nc1ccc(C(=O)OCc2ccccc2Br)cc1
InChIKey: PEQKEIKGLXDSEH-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 348.2, ALogP 3.76, HBA 3, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): CC(=O)c1ccc(OCc2cc([N+](=O)[O-])cc3c2OCOC3)cc1
InChIKey: YWRKKJFKCOZHOS-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 329.31, ALogP 3.24, HBA 6, HBD 0, PSA 87.9, QED 0.48
Compound (SMILES): CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)c1cc(OC)c(OC)c(OC)c1
InChIKey: OYRGQVJWNPHYIQ-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 441.51, ALogP 4.87, HBA 7, HBD 1, PSA 83.09, QED 0.5
Compound (SMILES): CCCc1ccc(-c2cc(N)[nH]n2)cc1
InChIKey: ZKXPZJHRBDVHIA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 201.27, ALogP 2.61, HBA 2, HBD 2, PSA 54.7, QED 0.8
Compound (SMILES): Cc1ccc(C(=O)CSc2nnc3c4ccccc4nc(C(C)(C)C)n23)cc1
InChIKey: PDKKHXIGYPKYIQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 390.51, ALogP 4.86, HBA 6, HBD 0, PSA 60.15, QED 0.37
Compound (SMILES): CCOC(=O)N1[C@@H]2C=C(C)[C@@H]2[C@@H]2[C@@H](C)C(=O)N21
InChIKey: WSQCMRWWLZMZSJ-IMSYWVGJSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 236.27, ALogP 1.17, HBA 3, HBD 0, PSA 49.85, QED 0.51
Compound (SMILES): COc1ccc(CNC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccccc2Cl)cc1
InChIKey: TUZCWLABMZAJAX-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 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 486.02, ALogP 4.58, HBA 7, HBD 1, PSA 73.22, QED 0.29
Compound (SMILES): O=C(O)C1=C[C@H](c2cccs2)C[C@H](OCc2ccc(CO)cc2)O1
InChIKey: JAHLPFOONHWROT-WMLDXEAASA-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 346.4, ALogP 3.26, HBA 5, HBD 2, PSA 75.99, QED 0.84
Compound (SMILES): CCOP(=O)(c1ccccc1)C1(C#N)CCCC1
InChIKey: NWYJXQAHCZOOCD-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 263.28, ALogP 3.46, HBA 3, HBD 0, PSA 50.09, QED 0.78
Compound (SMILES): CNC(=O)c1cccn(Cc2cccc(C(F)(F)F)c2)c1=O
InChIKey: VUUAHAUGSVIGDV-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 310.28, ALogP 2.28, HBA 3, HBD 1, PSA 51.1, QED 0.95
Compound (SMILES): Cc1ccc(-n2nnnc2SCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIKey: VPWMPILHGDEIAR-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 426.46, ALogP 2.18, HBA 9, HBD 2, PSA 120.26, QED 0.6
Compound (SMILES): Fc1cccc(F)c1CSc1nc2ccccc2[nH]1
InChIKey: IXJUKRIVTAHBEU-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 276.31, ALogP 4.13, HBA 2, HBD 1, PSA 28.68, QED 0.73
Compound (SMILES): CCN(c1cccc(C)c1)S(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2
InChIKey: FIDHXCNUXOKRAG-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 366.44, ALogP 3.93, HBA 3, HBD 1, PSA 66.48, QED 0.76
Compound (SMILES): CCCC(=O)Nc1cc(OC)c(NC(=O)NC2CCCCC2)cc1OC
InChIKey: UFMLUMQUGNJISO-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 = 6294.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 363.46, ALogP 3.9, HBA 4, HBD 3, PSA 88.69, QED 0.69
Compound (SMILES): O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(CCO)C1c1ccccc1[N+](=O)[O-]
InChIKey: VGDWKYIHTBOPOS-ZHACJKMWSA-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 394.38, ALogP 2.57, HBA 6, HBD 2, PSA 120.98, QED 0.42
Compound (SMILES): COc1ccc(NCc2nnc(SCC(=O)NNC(=O)c3ccc(C)cc3)n2C)cc1
InChIKey: DJRNBMOTEYMJBJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 440.53, ALogP 2.3, HBA 8, HBD 3, PSA 110.17, QED 0.36
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2ccc(OCC(=O)N3CCOCC3)cc2)cc1
InChIKey: USJGTTUSPFXJPT-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 475.57, ALogP 2.21, HBA 6, HBD 1, PSA 105.25, QED 0.6
Compound (SMILES): O=C(CSc1oc(-c2cccs2)nc1S(=O)(=O)c1ccccc1)Nc1ccc(F)cc1
InChIKey: QJWNJQBXAYHSQB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 474.56, ALogP 5.11, HBA 7, HBD 1, PSA 89.27, QED 0.37
Compound (SMILES): CCC1=C(c2ccc(C)cc2)S(=O)(=O)N=C1N1CCC(C(=O)NCCCN2CCCCC2C)CC1
InChIKey: BJTQNUGMNJLVRU-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 500.71, ALogP 3.95, HBA 5, HBD 1, PSA 82.08, QED 0.57
Compound (SMILES): O=C(O)c1cnn2c(-c3ccc(F)cc3)ccnc12
InChIKey: YQVLCLXOLYVNPT-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 257.22, ALogP 2.23, HBA 4, HBD 1, PSA 67.49, QED 0.76
Compound (SMILES): Br.NNC1=N[C@H]2CS(=O)(=O)C[C@H]2S1
InChIKey: XBZZRAOLYJBQQL-RFKZQXLXSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 207.28, ALogP -1.28, HBA 6, HBD 2, PSA 84.55, QED 0.38
Compound (SMILES): O=C(Cn1nnc(-c2ccc(N3CCOCC3)cc2)n1)OC1CCCCC1
InChIKey: KAQJGNXNYWIYGY-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 371.44, ALogP 2.05, HBA 8, HBD 0, PSA 82.37, QED 0.74
Compound (SMILES): COc1ccc(N(C)S(=O)(=O)c2ccc3c(c2)c(=O)nc2ccc(Cl)cn23)cc1
InChIKey: BNTFUAUYISGAAR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 429.89, ALogP 3.33, HBA 6, HBD 0, PSA 80.98, QED 0.46
Compound (SMILES): Cc1cc(/C=C(\C#N)C(N)=O)c(C)n1-c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIKey: BSNOAVRQIZVLSD-MHWRWJLKSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 395.42, ALogP 2.23, HBA 7, HBD 1, PSA 127.42, QED 0.36
Compound (SMILES): Cc1ccccc1-c1noc(-c2ccc(O)cc2)n1
InChIKey: ZMXAKACKYKVMGO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 252.27, ALogP 3.42, HBA 4, HBD 1, PSA 59.15, QED 0.76
Compound (SMILES): COc1ccc(C(O)Cn2c(=N)n(CCCN(C)C)c3ccccc32)cc1.Cl
InChIKey: CXWYVYXSESQNAZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 368.48, ALogP 2.62, HBA 6, HBD 2, PSA 66.41, QED 0.64
Compound (SMILES): CN[C@@H](C)C(=O)NC1CCCN(CC(=O)NC2CCc3ccccc3C2)C1=O.O=CO
InChIKey: CHCNKPVVWBGBJJ-DUIJNNLQSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1513, AID1514, AID1638]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 386.5, ALogP 0.38, HBA 4, HBD 3, PSA 90.54, QED 0.66
Compound (SMILES): COc1ccc2sc(N(CCN(C)C)C(=O)c3cc(Cl)sc3Cl)nc2c1.Cl
InChIKey: BUPCTRCSCUJZMH-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 430.38, ALogP 4.88, HBA 6, HBD 0, PSA 45.67, QED 0.56
Compound (SMILES): CC(C)N(C(=O)C(F)(F)F)C(C(=O)NC1CCCCC1)c1ccncc1
InChIKey: SDXJXJQQOHBQKW-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 371.4, ALogP 3.37, HBA 3, HBD 1, PSA 62.3, QED 0.86
Compound (SMILES): Cc1ccccc1NC(=O)Cc1nc(COC(=O)c2ccc(O)cc2O)cs1
InChIKey: YVUJYGNQBIYWCB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 398.44, ALogP 3.4, HBA 7, HBD 3, PSA 108.75, QED 0.55
Compound (SMILES): COc1ccccc1-n1c(SCC(=O)Nc2ccccc2F)nc2nncc-2c1O
InChIKey: RWVCXNQCJFHELT-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 425.45, ALogP 3.35, HBA 8, HBD 2, PSA 102.16, QED 0.36
Compound (SMILES): Cc1cccc(NC(=O)COC(=O)CCc2ccccc2)c1C
InChIKey: DPSQHINOXUTXLD-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 311.38, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.83
Compound (SMILES): CCCc1nn2c(C)c(-c3ccccc3)nc2s1
InChIKey: WTZJRPNVJPTTEA-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 257.36, ALogP 3.72, HBA 4, HBD 0, PSA 30.19, QED 0.72
Compound (SMILES): Cc1ccc(-n2ncc3c(Nc4ccc(Oc5ccccc5)cc4)ncnc32)c(C)c1
InChIKey: BGKZZCDDTVBTKV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 407.48, ALogP 5.97, HBA 6, HBD 1, PSA 64.86, QED 0.39
Compound (SMILES): CCC1Oc2ccc(C)cc2N(CC(=O)NCC2COc3ccccc3O2)C1=O
InChIKey: VJSOEYQWFMCAJJ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 396.44, ALogP 2.46, HBA 5, HBD 1, PSA 77.1, QED 0.84
Compound (SMILES): CC(=O)c1ccc(N2CCN(c3ncccn3)CC2)c([N+](=O)[O-])c1
InChIKey: MSKDRZZSNKHSET-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 327.34, ALogP 1.91, HBA 7, HBD 0, PSA 92.47, QED 0.48
Compound (SMILES): Cc1c(Br)cccc1NC(=O)c1sccc1-n1cccc1
InChIKey: JDJVFBUWGDUOPP-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 361.26, ALogP 4.86, HBA 3, HBD 1, PSA 34.03, QED 0.71
Compound (SMILES): O=C(CSc1ncc(-c2ccccc2)[nH]1)Nc1ccc(Cl)cc1
InChIKey: IOYYOKLOXSRHSY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 343.84, ALogP 4.46, HBA 3, HBD 2, PSA 57.78, QED 0.67
Compound (SMILES): Cc1ccccc1Cn1nc(C)c(NC(=O)c2cc(CC(C)C)on2)c1C
InChIKey: ZUGARXOLSGPQIJ-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 366.47, ALogP 4.3, HBA 5, HBD 1, PSA 72.95, QED 0.71
Compound (SMILES): COc1cc(O)c(C(CCN2CCCCC2)c2ccc(N(C)C)cc2)c(OC)c1
InChIKey: DWSRMWUPMULWMS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 398.55, ALogP 4.48, HBA 5, HBD 1, PSA 45.17, QED 0.71
Compound (SMILES): CCOC(=O)Cc1ccc(NC(=O)N2CC(C)Oc3ccc(Cl)cc32)cc1
InChIKey: AZGYOCLQGDCOND-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 388.85, ALogP 4.27, HBA 4, HBD 1, PSA 67.87, QED 0.79
Compound (SMILES): CN1CCN(c2ccc(NC(=O)Cc3ccccc3)cc2)CC1
InChIKey: MRLAXPMWGXNZPU-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 309.41, ALogP 2.62, HBA 3, HBD 1, PSA 35.58, QED 0.94
Compound (SMILES): Cc1c(C)c2ccc(OS(C)(=O)=O)c(C)c2oc1=O
InChIKey: YTZJTUHPILQHAP-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 282.32, ALogP 2.06, HBA 5, HBD 0, PSA 73.58, QED 0.62
Compound (SMILES): CC(C)(C)NC(=O)N1CCC(C(=O)O)CC1
InChIKey: AWVHOQGJASRAKQ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 228.29, ALogP 1.29, HBA 2, HBD 2, PSA 69.64, QED 0.71
Compound (SMILES): COc1ccc(CNC(=O)Nc2ccc(C)c(C)c2)cc1
InChIKey: DASBZPWRFJFGMQ-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 284.36, ALogP 3.63, HBA 2, HBD 2, PSA 50.36, QED 0.9
Compound (SMILES): C[C@H](C(=O)c1ccccc1)[C@@H](c1ccccc1)N1CCOCC1
InChIKey: RUSXYSPNUUXXDR-LPHOPBHVSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 309.41, ALogP 3.58, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): CCc1ccccc1Nc1nn2c(=O)c3ccc(C(=O)NCc4ccccc4Cl)cc3nc2s1
InChIKey: CJAQBEKMNZUKIH-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 489.99, ALogP 5.19, HBA 7, HBD 2, PSA 88.39, QED 0.34
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3nc4ccccc4o3)cc2s1
InChIKey: YODJPJHMTQNTDA-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 = 9457.4 nM (pChEMBL 5.019999980926514)
Descriptors: MW 309.35, ALogP 4.06, HBA 5, HBD 1, PSA 68.02, QED 0.61
Compound (SMILES): O=C(NNC(=O)c1cc2cc(Br)ccc2oc1=O)c1ccc(O)cc1
InChIKey: OAHIQOUIISFEBE-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 403.19, ALogP 2.34, HBA 5, HBD 3, PSA 108.64, QED 0.45
Compound (SMILES): O=S(=O)(c1cnc(Cl)c(Br)c1)N1CCN(c2ncccn2)CC1
InChIKey: BVVGHQDHAAHLIE-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 418.7, ALogP 1.8, HBA 6, HBD 0, PSA 79.29, QED 0.71
Compound (SMILES): Cc1csc(NC(=O)CSc2nc(C(C)C)nc3ccccc23)n1
InChIKey: OEJSGWNYBKFOOU-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 358.49, ALogP 4.25, HBA 6, HBD 1, PSA 67.77, QED 0.55
Compound (SMILES): COc1ccc(NC(=O)c2oc3c(c2C)-c2nn(Cc4c(F)cccc4Cl)cc2CC3)c(OC)c1
InChIKey: JKPDEWZFMYYVLS-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 495.94, ALogP 5.66, HBA 6, HBD 1, PSA 78.52, QED 0.37
Compound (SMILES): O=C(Cc1ccccc1)N1CCN(Cc2cccc(Br)c2)CC1.O=C(O)C(=O)O
InChIKey: BJQURAOZRNMINJ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 373.29, ALogP 3.34, HBA 2, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): Cc1ccc(CCNC(=O)c2cc(-c3ccc(Cl)cc3)n[nH]2)cc1
InChIKey: SVNQRJWXQYPOCL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 339.83, ALogP 4.01, HBA 2, HBD 2, PSA 57.78, QED 0.74
Compound (SMILES): CCC(=O)N1c2ccc(S(=O)(=O)N3CCN(c4ccccc4Cl)CC3)cc2CC1C
InChIKey: GACNAGNKTFYAMH-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 447.99, ALogP 3.54, HBA 4, HBD 0, PSA 60.93, QED 0.72
Compound (SMILES): COCCNCC(=O)NCC12CC3CC(CC(C3)C1)C2.Cl
InChIKey: IQFNYWAOUHYBIW-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 280.41, ALogP 1.55, HBA 3, HBD 2, PSA 50.36, QED 0.7
Compound (SMILES): COc1ccccc1-c1cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)Nc2cccnc2Cl)n1
InChIKey: RGEBHFBBSLVSRR-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 514.91, ALogP 4.41, HBA 7, HBD 1, PSA 111.14, QED 0.35
Compound (SMILES): Cc1ccc(CCNC(=O)CN=C(S)N(Cc2ccccc2)Cc2cccnc2)cc1
InChIKey: YKXPBSHJQXLJND-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 432.59, ALogP 4.04, HBA 3, HBD 2, PSA 57.59, QED 0.3
Compound (SMILES): CCOc1ccc(C(=O)OCn2nnc3ccccc3c2=O)cc1OC
InChIKey: ITJANOWOGFAHPU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 355.35, ALogP 2.01, HBA 8, HBD 0, PSA 92.54, QED 0.62
Compound (SMILES): CS(=O)(=O)c1ccc(NC(=O)CCN2C(=O)NC3(CCCC3)C2=O)cc1
InChIKey: KFRGZTDHEYTRRD-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 379.44, ALogP 1.28, HBA 5, HBD 2, PSA 112.65, QED 0.75
Compound (SMILES): NS(=O)(=O)c1ccc(N=Nc2c(O)c(C(=O)O)cc3ccccc23)cc1
InChIKey: NBQJKNSAKITVLO-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 371.37, ALogP 3.31, HBA 6, HBD 3, PSA 142.41, QED 0.6
Compound (SMILES): Nc1nc2ccccc2n1C(=O)c1ccco1
InChIKey: TWGNJPCDRPOIHZ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 227.22, ALogP 1.9, HBA 5, HBD 1, PSA 74.05, QED 0.69
Compound (SMILES): CC[C@](C)(CN(C)C)OC(=O)c1ccccc1
InChIKey: FDMBBCOBEAVDAO-CQSZACIVSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 235.33, ALogP 2.57, HBA 3, HBD 0, PSA 29.54, QED 0.73
Compound (SMILES): Cc1ccc(NC(=O)CCC(=O)c2cccs2)cc1
InChIKey: RVNMNHHXTLLHEV-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 273.36, ALogP 3.66, HBA 3, HBD 1, PSA 46.17, QED 0.85
Compound (SMILES): Cl.O=C(CN1CCCC1)Nc1c2c(cc3c1CCC3)CCC2
InChIKey: OVBSWRPYDTUPQM-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 284.4, ALogP 2.7, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2cccc(F)c2)cc1S(=O)(=O)N1CCOCC1
InChIKey: DTELLFAXEJOAON-SOFGYWHQSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 420.46, ALogP 2.51, HBA 5, HBD 1, PSA 84.94, QED 0.73
Compound (SMILES): Cc1ccc(NC(=O)C[S+]([O-])CC(=O)N2CCN(c3ccccc3)CC2)cc1
InChIKey: HLEFYYIOCVLFAP-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 399.52, ALogP 2.03, HBA 4, HBD 1, PSA 75.71, QED 0.75
Compound (SMILES): Cc1cc(C)c2c(O)nc(SCC(=O)c3ccc(C)c(C)c3)nc2n1
InChIKey: HDNNLQLIOWDQCM-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 353.45, ALogP 3.94, HBA 6, HBD 1, PSA 75.97, QED 0.43
Compound (SMILES): CCOC(=O)CNC(=O)c1cc(C)oc1C
InChIKey: PPJMZQDBAGRTBD-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 225.24, ALogP 1.19, HBA 4, HBD 1, PSA 68.54, QED 0.78
Compound (SMILES): NNC(=O)c1snnc1-c1ccccc1
InChIKey: XDVVXTHOGVAERA-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 220.26, ALogP 0.81, HBA 5, HBD 2, PSA 80.9, QED 0.45
Compound (SMILES): CC(=O)OCC1OC(Sc2cccc3cccnc23)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIKey: KQXHMDSINZTSAB-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 491.52, ALogP 2.41, HBA 11, HBD 0, PSA 127.32, QED 0.42
Compound (SMILES): COc1ccc(OC)c(C(=O)CC2OC(=O)c3ccccc32)c1
InChIKey: DDXYDRDVCOYKNX-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 312.32, ALogP 3.19, HBA 5, HBD 0, PSA 61.83, QED 0.63
Compound (SMILES): O=C(NCc1ccco1)Nc1ccc(Br)cc1Cl
InChIKey: OZYXNKJFWGBEAO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 329.58, ALogP 4.02, HBA 2, HBD 2, PSA 54.27, QED 0.89
Compound (SMILES): Cc1cccn2c(=O)c3cc(C(=O)NCc4ccc5c(c4)OCO5)c(=N)n(CC4CCCO4)c3nc12
InChIKey: KTGHMVUPUNAGGU-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 487.52, ALogP 2.27, HBA 9, HBD 2, PSA 119.94, QED 0.42
Compound (SMILES): COCCCNc1nc2ccccc2nc1NS(=O)(=O)c1ccc(C)cc1C
InChIKey: NDRYZWLEKLZGQR-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 400.5, ALogP 3.5, HBA 6, HBD 2, PSA 93.21, QED 0.56
Compound (SMILES): Cn1c(CCN2CCCCC2)nc2cc(NS(=O)(=O)c3ccc(F)cc3)ccc21
InChIKey: BPBRWXQCLOLBHI-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 416.52, ALogP 3.54, HBA 5, HBD 1, PSA 67.23, QED 0.67
Compound (SMILES): CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3CC[C@]21C
InChIKey: RJKFOVLPORLFTN-QKKHWQHCSA-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 314.47, ALogP 4.72, HBA 2, HBD 0, PSA 34.14, QED 0.7
Compound (SMILES): O=C1CCc2cc(S(=O)(=O)N3CCCC3C(=O)N3CCN(c4ccccc4F)CC3)ccc2N1
InChIKey: NEGYMSSDHXGBLI-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 486.57, ALogP 2.21, HBA 5, HBD 1, PSA 90.03, QED 0.72
Compound (SMILES): O=C(Nc1cccc(-n2cccn2)c1)C1CCCN(Cc2cc3ccccc3[nH]2)C1
InChIKey: JSTHCNBJOWNOBT-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 399.5, ALogP 4.2, HBA 4, HBD 2, PSA 65.95, QED 0.53
Compound (SMILES): CN1CCc2c(sc3c2c(=O)n(-c2ccccc2)c2nnc(SCc4ccc(Cl)cc4)n32)C1
InChIKey: MWFOQDUFIHZHGL-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 494.05, ALogP 5.03, HBA 8, HBD 0, PSA 55.43, QED 0.33
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSc2nnc(Cc3csc(N)n3)n2C)sc(C)c1C
InChIKey: PAFIEJOKAGSTPH-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 466.61, ALogP 3.03, HBA 11, HBD 2, PSA 125.02, QED 0.38
Compound (SMILES): Cc1ccccc1Nc1c([N+](=O)[O-])ccc2c1=NC1(CCCCC1)N=2
InChIKey: YAMRRJLJTCEUOF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 336.4, ALogP 3.56, HBA 5, HBD 1, PSA 79.89, QED 0.69
Compound (SMILES): CCOC(=O)C1CCN(C(=O)CS(=O)(=O)Cc2nc(-c3ccccc3Cl)oc2C)CC1
InChIKey: GDNNRXRVVDIGCP-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 468.96, ALogP 3.02, HBA 7, HBD 0, PSA 106.78, QED 0.57
Compound (SMILES): c1ccc(-n2cnc3cc(NCc4cccs4)ccc32)cc1
InChIKey: IMVHBRRZRKPRIQ-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 305.41, ALogP 4.7, HBA 4, HBD 1, PSA 29.85, QED 0.59
Compound (SMILES): COc1cc(/C=C/C(=O)Nc2nnc(CC(C)C)s2)cc(OC)c1OC
InChIKey: FUCWWFXQYJGRSO-VOTSOKGWSA-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 377.47, ALogP 3.41, HBA 7, HBD 1, PSA 82.57, QED 0.71