lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)NNC(=O)c2cc(C)oc2C)c1OC
InChIKey: QZFLIGMGYJYQRI-AATRIKPKSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 424.43, ALogP 1.63, HBA 7, HBD 3, PSA 144.17, QED 0.43
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCN(c3c(C)cccc3C)CC2)c2ccccc12
InChIKey: OEPGYTVKBCUGRQ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 424.57, ALogP 4.37, HBA 4, HBD 0, PSA 49.85, QED 0.61
Compound (SMILES): O=C(CCC(=O)N1CCOc2ccccc21)NCCc1ccccc1
InChIKey: MQQQZENRXNFVTC-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 338.41, ALogP 2.55, HBA 3, HBD 1, PSA 58.64, QED 0.88
Compound (SMILES): COc1cccc(C(=O)c2c(N)c(-c3nc(-c4ccccc4)cs3)c3ccccn23)c1
InChIKey: MFGFLROWRSIKKC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 425.51, ALogP 5.55, HBA 6, HBD 1, PSA 69.62, QED 0.37
Compound (SMILES): CCN1CCN(c2ccccc2NC(=O)c2ccc(-n3cccn3)cc2)CC1
InChIKey: OTRUALVIZQLOTF-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 375.48, ALogP 3.27, HBA 5, HBD 1, PSA 53.4, QED 0.74
Compound (SMILES): Cc1ccc(Cl)cc1-n1ncc2c(NC3CCCCC3)ncnc21
InChIKey: NSBHRYJDNAEKNQ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 341.85, ALogP 4.52, HBA 5, HBD 1, PSA 55.63, QED 0.76
Compound (SMILES): Cc1cc(NC(=O)CSc2ncc(C(=O)Nc3ccc(Cl)cc3)c(=O)n2C)no1
InChIKey: MAYSYWKXUZACCY-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 433.88, ALogP 2.71, HBA 8, HBD 2, PSA 119.12, QED 0.45
Compound (SMILES): CCC(C)NC(=O)Cn1c(=O)c2cccn2c2ccc(F)cc21
InChIKey: JLQZZEMNGMMACK-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 315.35, ALogP 2.31, HBA 4, HBD 1, PSA 55.51, QED 0.8
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)CSc1nnc(CC)n2c1cc1occc12
InChIKey: HNRCMERFZCFCFJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 424.48, ALogP 3.95, HBA 8, HBD 1, PSA 98.73, QED 0.35
Compound (SMILES): COc1cc(C(=O)NCCSc2c(C)[nH]c3ccccc23)cc(OC)c1OC
InChIKey: CDQKUAUBSCGIIC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 400.5, ALogP 4.02, HBA 5, HBD 2, PSA 72.58, QED 0.44
Compound (SMILES): CN(C)c1ccc(CNc2nc(-c3ccco3)nn2S(=O)(=O)c2ccc3ccccc3c2)cc1
InChIKey: ADIVPSCXLHVBJZ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 473.56, ALogP 4.61, HBA 8, HBD 1, PSA 93.26, QED 0.37
Compound (SMILES): CCCc1nn2c(=O)cc(COC(=O)c3ccccc3NC(=O)c3ccc(OCC)cc3)nc2s1
InChIKey: KSXOWDUAQCOMED-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 492.56, ALogP 4.11, HBA 9, HBD 1, PSA 111.89, QED 0.35
Compound (SMILES): COc1ccc(CNC(=O)C(C)OC(=O)CCN2C(=O)C3CC=CCC3C2=O)cc1
InChIKey: OZLLESNUEQQUFB-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 414.46, ALogP 1.58, HBA 6, HBD 1, PSA 102.01, QED 0.39
Compound (SMILES): CCc1ccc(NC(=O)C(=O)NCC(c2cccnc2)N2CCN(C)CC2)cc1
InChIKey: IUBOIKDJUMHSBG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 395.51, ALogP 1.69, HBA 5, HBD 2, PSA 77.57, QED 0.73
Compound (SMILES): COc1cccc(N2CCN(c3ccc(S(=O)(=O)N4CCN(C)CC4)cc3[N+](=O)[O-])CC2)c1
InChIKey: MGOXGEYNAGHIIG-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 475.57, ALogP 1.87, HBA 8, HBD 0, PSA 99.47, QED 0.46
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2nc(Nc3ccncc3)c3ccccc3n2)c1
InChIKey: FAYGOPACKUEMFE-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 391.46, ALogP 3.81, HBA 6, HBD 2, PSA 96.87, QED 0.54
Compound (SMILES): CCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2c(C(=O)c3ccc(C)cc3)oc3ccccc23)n1
InChIKey: RFRPNRLMSWNDMQ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 483.93, ALogP 4.46, HBA 7, HBD 1, PSA 119.23, QED 0.32
Compound (SMILES): Cc1cc(C)c(NC(=O)c2sc3nc(C)cc(C)c3c2N)c(C)c1
InChIKey: AWVPAEJAJCUIAT-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 339.46, ALogP 4.67, HBA 4, HBD 2, PSA 68.01, QED 0.71
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCC45CC6CC(CC(C6)C4)C5)cc3n2)cc1
InChIKey: WKKYEASVLDHIFC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 484.52, ALogP 5.37, HBA 5, HBD 1, PSA 68.52, QED 0.53
Compound (SMILES): COc1ccc2c(c1)c1c(c(=O)n(-c3cccc(Cl)c3)c(=O)n1C)n2C
InChIKey: LSOBIQNCEWWPTQ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 369.81, ALogP 2.84, HBA 6, HBD 0, PSA 58.16, QED 0.55
Compound (SMILES): Cc1nc2ccn(Cc3ccccc3)c(=O)c2cc1C(=O)NCc1ccccc1F
InChIKey: NETLGLXOBKZFDP-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 401.44, ALogP 3.82, HBA 4, HBD 1, PSA 63.99, QED 0.55
Compound (SMILES): CCc1ccc(NC(=S)N(CCC(C)C)C2CCN(C(C)=O)CC2)cc1
InChIKey: BQMPVBZPMNHWCC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 375.58, ALogP 4.3, HBA 2, HBD 1, PSA 35.58, QED 0.75
Compound (SMILES): CCCCCCc1ccc(OC(=O)c2ccncc2)cc1
InChIKey: YSMAAWAWJWORHR-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 283.37, ALogP 4.42, HBA 3, HBD 0, PSA 39.19, QED 0.43
Compound (SMILES): Cc1cccc(NC(=O)COC(=O)CSc2ccccc2)c1C
InChIKey: JBXVKMOTLGVWPC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 329.42, ALogP 3.58, HBA 4, HBD 1, PSA 55.4, QED 0.65
Compound (SMILES): CCOC(=O)c1cc(NC(=O)c2ccc(F)cc2)c(=O)n2c1oc1ccc(Cl)cc12
InChIKey: KDALQOJBDUISRL-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 428.8, ALogP 4.27, HBA 6, HBD 1, PSA 90.02, QED 0.49
Compound (SMILES): O=C(COc1ccccc1[N+](=O)[O-])Nc1ccc2c(c1)CCC2
InChIKey: SJVGNGYRNVANDC-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 312.33, ALogP 3.1, HBA 4, HBD 1, PSA 81.47, QED 0.68
Compound (SMILES): COc1ccc(CNCCc2ccc3c(c2)OCO3)cc1Br.O=C(O)C(=O)O
InChIKey: FBCBEIOGGYAXGQ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 364.24, ALogP 3.52, HBA 4, HBD 1, PSA 39.72, QED 0.8
Compound (SMILES): O=C(O)/C(=C\c1cccc(C(F)(F)F)c1)c1ccc(S(=O)(=O)N2CCCC2)s1
InChIKey: YWGKEVXIMHZMLN-KAMYIIQDSA-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 431.46, ALogP 4.18, HBA 4, HBD 1, PSA 74.68, QED 0.72
Compound (SMILES): CCc1ccc(CNC(=O)c2ccc(-c3nc(CS(=O)(=O)c4ccccc4)c(C)o3)cc2)cc1
InChIKey: IKLOFHQQCTVQCN-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 474.58, ALogP 5.12, HBA 5, HBD 1, PSA 89.27, QED 0.38
Compound (SMILES): Cn1c(=O)c(CCc2ccccc2)nc2cnc(N3CCOCC3)nc21
InChIKey: MPKFBAWLRLLDRO-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 351.41, ALogP 1.35, HBA 7, HBD 0, PSA 73.14, QED 0.71
Compound (SMILES): CC(OC(=O)c1ccc(-n2cnnn2)cc1)C(=O)Nc1ccccc1F
InChIKey: VAJNOUPEZLCNGA-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 355.33, ALogP 1.99, HBA 7, HBD 1, PSA 99, QED 0.7
Compound (SMILES): CCc1ccccc1NC(=O)Cn1c(=O)n(CCCCCC(=O)NCc2ccc(C)cc2)c(=O)c2sccc21
InChIKey: TYZZNZDANSCOAA-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 = 1000000 nM (pChEMBL 3)
Descriptors: MW 546.69, ALogP 4.61, HBA 7, HBD 2, PSA 102.2, QED 0.25
Compound (SMILES): Cc1ccc(Cl)cc1NC(=O)N1CCC(CN2CCCCCC2)CC1
InChIKey: YAVVGCXVXXHFSF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 363.93, ALogP 4.77, HBA 2, HBD 1, PSA 35.58, QED 0.84
Compound (SMILES): O=C1[C@H]2CCCC[C@H]2C(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: FBVFZWUMDDXLLG-HDICACEKSA-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 426.59, ALogP 3.37, HBA 6, HBD 0, PSA 56.75, QED 0.52
Compound (SMILES): CCN1CCN(c2cc3c(cc2F)c(=O)c(S(=O)(=O)c2ccc(OC)cc2)cn3CC)CC1
InChIKey: RABNZIHATCEBDK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 473.57, ALogP 3.14, HBA 7, HBD 0, PSA 71.85, QED 0.55
Compound (SMILES): CS(=O)(=O)C(=Cc1cccn1S(=O)(=O)c1ccccc1)S(C)(=O)=O
InChIKey: MOPKWLQQCAXWCB-UHFFFAOYSA-N
Target: Protein phosphatase methylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y570
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify inhibitors of the protein methylesterase PME-1: Gel-based Activity-Based Protein Profiling (ABPP) IC50. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2130, AID2143, AID2171, AID2174, AID2177, AID2232, AID2233, AID2291, AID463090, AID463091, AID463124, AID463130, AID463131, AID463132, AID463146, AID463149] Panel member name: PME-1 Assay Panel member description: Inhibition of endogenously expressed PME-1
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 389.48, ALogP 1.11, HBA 7, HBD 0, PSA 107.35, QED 0.76
Compound (SMILES): COc1cc(NC(=O)CC2C(=O)N(c3cccc(C)c3)C(=O)N2Cc2cccs2)cc(OC)c1
InChIKey: ZAVPTLLJRZQFPY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 479.56, ALogP 4.44, HBA 6, HBD 1, PSA 88.18, QED 0.48
Compound (SMILES): CCN1C(=S)N[C@@H](CCc2ccccc2)C(C(=O)OC)=C1C
InChIKey: OPMOBISQLQKTLW-AWEZNQCLSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 318.44, ALogP 2.64, HBA 3, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): O=C(Cn1c(=O)oc2cc(S(=O)(=O)N3CCCCCC3)ccc21)NCc1ccccc1Cl
InChIKey: PPTXQBCMGDGGMH-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 Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 477.97, ALogP 3.13, HBA 6, HBD 1, PSA 101.62, QED 0.59
Compound (SMILES): CCCN(Cc1cccs1)C(=O)Nc1cc(C)ccc1OC
InChIKey: ROOQHWNCIQLWQX-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 318.44, ALogP 4.51, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): COc1ccccc1NC(=O)Cn1c(=O)c(CNc2ccc(C)cc2)cc2cc3c(cc21)OCCO3
InChIKey: DRAUSUDKAVLUSG-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 485.54, ALogP 4.34, HBA 7, HBD 2, PSA 90.82, QED 0.4
Compound (SMILES): O=C(Cn1ccc2cc(S(=O)(=O)N3CCCCCC3)ccc21)NCCc1ccc(Cl)cc1
InChIKey: ZYJQUODBCJALOZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 474.03, ALogP 4.22, HBA 4, HBD 1, PSA 71.41, QED 0.56
Compound (SMILES): CC1(NC(=O)CC(c2ccccc2)(c2ccccc2)c2ccccc2)CCN(CCCc2ccccc2)C1=O
InChIKey: QZZMUQUYBAEYOW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of OPRM1-OPRD1 heterodimerization: luminescence-based cell-based high throughput dose response assay to identify agonists of 5-hydroxytryptamine (serotonin) 5A receptor (HTR5A). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92455 nM (pChEMBL 4.033999919891357)
Descriptors: MW 516.69, ALogP 6.15, HBA 2, HBD 1, PSA 49.41, QED 0.26
Compound (SMILES): COc1ccc(C(=O)Nc2nc3n(n2)C(c2ccccc2)C=C(c2ccccc2)N3)cc1
InChIKey: PAGYBILODYZFBO-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 = 100 nM (pChEMBL 7)
Descriptors: MW 423.48, ALogP 4.6, HBA 6, HBD 2, PSA 81.07, QED 0.49
Compound (SMILES): CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1.CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1.O=C(O)/C=C/C(=O)O
InChIKey: VMDFASMUILANOL-WXXKFALUSA-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 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 325.45, ALogP 2.37, HBA 5, HBD 2, PSA 59.95, QED 0.58
Compound (SMILES): O=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccc(F)cc1)NCc1ccccc1
InChIKey: GETKKRNUKFYERQ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 458.52, ALogP 4.41, HBA 5, HBD 2, PSA 79.78, QED 0.29
Compound (SMILES): CCCn1c2ccccc2c2cnn(CC(=O)NCCc3ccc(OCC)cc3)c(=O)c21
InChIKey: AFFOYXLBWZSWMJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 432.52, ALogP 3.52, HBA 6, HBD 1, PSA 78.15, QED 0.44
Compound (SMILES): CC(C)(C)C(=O)Nc1cc(-c2cccc(Br)c2)nn1-c1ccccc1
InChIKey: SZENZXJXZCBREY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 398.3, ALogP 5.29, HBA 3, HBD 1, PSA 46.92, QED 0.65
Compound (SMILES): CCCn1c(-c2ccc(F)cc2)nc2c(NCCCN3CCOCC3)nc(C)nc21
InChIKey: FYNAJPWAKNVPRJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 412.51, ALogP 3.49, HBA 7, HBD 1, PSA 68.1, QED 0.57
Compound (SMILES): Cc1cccc(C)c1NC(=O)CCSc1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)n1
InChIKey: RLTYXVUEGUHGID-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 475.49, ALogP 5.63, HBA 6, HBD 1, PSA 73.34, QED 0.37
Compound (SMILES): CCOc1ccc(N(CC)C(=O)c2cc3c(s2)-c2ccccc2OC3)cc1
InChIKey: WDPONOXIKVJJOK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 379.48, ALogP 5.37, HBA 4, HBD 0, PSA 38.77, QED 0.6
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)Nc1nc(-c2cccs2)ns1
InChIKey: ZRQRVZYTFIGTNP-VMPITWQZSA-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 347.85, ALogP 4.57, HBA 5, HBD 1, PSA 54.88, QED 0.7
Compound (SMILES): CC(C)CC(=O)NCC(c1ccc2c(c1)OCO2)N1CCN(c2ccc(F)cc2)CC1
InChIKey: BDQVAROBSNUMFY-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 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 427.52, ALogP 3.58, HBA 5, HBD 1, PSA 54.04, QED 0.73
Compound (SMILES): COc1ccc2c(/C=C/c3cc[n+](C)cc3)c[nH]c2c1.[I-]
InChIKey: BEANOGWLFJVCDC-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 265.34, ALogP 3.17, HBA 1, HBD 1, PSA 28.9, QED 0.72
Compound (SMILES): Cc1ccccc1OCCC(=O)Nc1ccc(S(=O)(=O)N(C)C2CCN(C)CC2)cc1
InChIKey: BFZVQVIXGCFFJP-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 445.59, ALogP 3.12, HBA 5, HBD 1, PSA 78.95, QED 0.68
Compound (SMILES): COc1ccccc1C(O)c1nccn1Cc1ccccc1
InChIKey: OLNIXONOUHEYDA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 294.35, ALogP 3.02, HBA 4, HBD 1, PSA 47.28, QED 0.79
Compound (SMILES): COc1ccc(CNC(=O)C2CCN(c3nnc(C)c4c(C)n(-c5ccc(C)cc5)nc34)CC2)cc1
InChIKey: XRAAHWMIRCZQJG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 484.6, ALogP 4.28, HBA 7, HBD 1, PSA 85.17, QED 0.44
Compound (SMILES): COc1ccc(C(CC(=O)O)N2C(=O)CCC2=O)cc1
InChIKey: IMBITNIFQCDHCX-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 277.28, ALogP 1.36, HBA 4, HBD 1, PSA 83.91, QED 0.82
Compound (SMILES): O=C(CN1C(=O)COc2ccc(S(=O)(=O)N3CCCCCC3)cc21)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: IRUCUTLZNZYFJK-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 580.63, ALogP 3.34, HBA 6, HBD 0, PSA 90.47, QED 0.54
Compound (SMILES): CCCn1c(=N)c(C(=O)NCc2cccnc2)cc2c(=O)n3cccc(C)c3nc21
InChIKey: RXPWKZVPNGKRRT-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 402.46, ALogP 2.17, HBA 7, HBD 2, PSA 105.14, QED 0.5
Compound (SMILES): CCOC(=O)c1cc(-c2ccccc2)n(CCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1C
InChIKey: GQVCRLSDKWAWBQ-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 Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 478.9, ALogP 6.34, HBA 4, HBD 1, PSA 60.33, QED 0.4
Compound (SMILES): Cc1cccc(Nc2ccc(C(=O)O)cc2[N+](=O)[O-])c1C
InChIKey: JFKNNDGFDGRDKD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 286.29, ALogP 3.65, HBA 4, HBD 2, PSA 92.47, QED 0.66
Compound (SMILES): O=C(NC1CCCCCC1)C1c2ccccc2C(=O)N1Cc1ccccc1Cl
InChIKey: AXCWPBZXMYTBTQ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 396.92, ALogP 4.88, HBA 2, HBD 1, PSA 49.41, QED 0.75
Compound (SMILES): Cc1ccc(C(=O)c2cn(Cc3ccccc3)c3ccccc3c2=O)cc1
InChIKey: YWZXIJQGANDXKQ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 353.42, ALogP 4.59, HBA 3, HBD 0, PSA 39.07, QED 0.5
Compound (SMILES): Cc1ccc(-c2noc(-c3ccc(NCc4cccnc4)c([N+](=O)[O-])c3)n2)cc1
InChIKey: DPBBNBOMAIGXOU-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 387.4, ALogP 4.63, HBA 7, HBD 1, PSA 106.98, QED 0.38
Compound (SMILES): CCOc1ccccc1NC(=O)COC(=O)c1c(CC)noc1C
InChIKey: UAOYDINVBYXPDK-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 332.36, ALogP 2.74, HBA 6, HBD 1, PSA 90.66, QED 0.78
Compound (SMILES): COc1ccc(C(=O)N2CCc3cc4c(cc3C2C)OCCCO4)cc1
InChIKey: CEJHFPRKGBXNCT-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 353.42, ALogP 3.62, HBA 4, HBD 0, PSA 48, QED 0.83
Compound (SMILES): O=C(OC[C@@H]1O[C@@](O)(COC(=O)c2cccnc2)[C@H](OC(=O)c2cccnc2)[C@H]1OC(=O)c1cccnc1)c1cccnc1
InChIKey: FUWFSXZKBMCSKF-INVAMZEASA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 600.54, ALogP 1.82, HBA 14, HBD 1, PSA 186.22, QED 0.21
Compound (SMILES): C/C(CCN1CCc2nc(-c3ccccc3)c(-c3ccccc3)cc2C1)=N\O[C@@H](C)c1cn([C@@H]2COC[C@@H]2O)nn1
InChIKey: HZZGFQQKJOCBJU-VBIAOCTNSA-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 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 552.68, ALogP 4.84, HBA 9, HBD 1, PSA 97.89, QED 0.23
Compound (SMILES): COCCn1c(C)cc(C(=O)COC(=O)/C=C/c2c(C)nn(C3CCS(=O)(=O)C3)c2Cl)c1C
InChIKey: NGOOWJBCYLCOIM-AATRIKPKSA-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 498, ALogP 2.71, HBA 9, HBD 0, PSA 109.49, QED 0.3
Compound (SMILES): O=C(COc1ccc2ccccc2c1)NC1CC(=O)N(c2ccc(F)cc2)C1
InChIKey: PWEKZADXJSCBIG-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 378.4, ALogP 3.28, HBA 3, HBD 1, PSA 58.64, QED 0.74
Compound (SMILES): CCOc1ccccc1CNC(=O)C1CCN(C(=O)N2CC(C)Oc3ccc(C)cc32)CC1
InChIKey: BUOUODOMPIBUJB-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 451.57, ALogP 4.13, HBA 4, HBD 1, PSA 71.11, QED 0.74
Compound (SMILES): Cc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCc4ccccc43)cn2C)c(Cl)c1
InChIKey: KDBHVNHSKKODOO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 429.93, ALogP 3.99, HBA 4, HBD 1, PSA 71.41, QED 0.68
Compound (SMILES): O=C(Nc1ccccc1OCc1cc(=O)n2ccccc2n1)c1ccccc1F
InChIKey: DOBPKANLOMVLOU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 389.39, ALogP 3.66, HBA 5, HBD 1, PSA 72.7, QED 0.57
Compound (SMILES): CC12C=C(/C=C/c3ccccc3)C(C)(C1)C(c1ccccc1)CC2=O
InChIKey: LGLMIMABSGWABG-BUHFOSPRSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 328.46, ALogP 5.8, HBA 1, HBD 0, PSA 17.07, QED 0.7
Compound (SMILES): CC(=O)OC[C@@H]1O[C@@H](O/N=C2/C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]4C(=O)N(C[C@@H]5CCCO5)C(=O)[C@H]4CC[C@H]23)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: QMKSUUMVCZFSRK-MMILLOJHSA-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 682.68, ALogP -0.63, HBA 16, HBD 2, PSA 223.09, QED 0.13
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1[nH]cnc1C(=O)N1CCc2ccccc2C1
InChIKey: QSWCVCUHMGWQAY-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 374.44, ALogP 2.88, HBA 3, HBD 1, PSA 69.3, QED 0.76