lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1ccccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1)N1CCOCC1
InChIKey: AMEYKPSPTKBUBK-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 391.41, ALogP 1.87, HBA 6, HBD 1, PSA 118.85, QED 0.61
Compound (SMILES): Cc1ccc(OCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)c([N+](=O)[O-])n1
InChIKey: JKSOIPDDTGWWFZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 436.45, ALogP 1.34, HBA 8, HBD 1, PSA 140.97, QED 0.51
Compound (SMILES): Cc1ccccc1N1CCN(S(=O)(=O)c2nnc(NC(=O)c3ccccc3)s2)CC1
InChIKey: XTMOVKWCUKALBY-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 443.55, ALogP 2.61, HBA 7, HBD 1, PSA 95.5, QED 0.61
Compound (SMILES): COc1cccc(-c2nn(-c3ccccc3)cc2CO)c1
InChIKey: TWXRCUSQKZDYOY-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 280.33, ALogP 3.04, HBA 4, HBD 1, PSA 47.28, QED 0.8
Compound (SMILES): Cc1cc(Cl)cc(C)c1OCCCCn1ccnc1
InChIKey: CXNCBIXFPREPHQ-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 278.78, ALogP 4.01, HBA 3, HBD 0, PSA 27.05, QED 0.75
Compound (SMILES): COc1ccc(-c2oc3ncn4nc(-c5ccccc5C)nc4c3c2-c2ccc(OC)cc2)cc1
InChIKey: UIXSWLJNXOKECO-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 = 316227.8 nM (pChEMBL 3.5)
Descriptors: MW 462.51, ALogP 6.2, HBA 7, HBD 0, PSA 74.68, QED 0.3
Compound (SMILES): CC(=O)N1CCN(c2c(F)c(F)c(C(F)(F)F)c(F)c2F)CC1
InChIKey: JPJQBNMFUGXGFC-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 344.23, ALogP 2.93, HBA 2, HBD 0, PSA 23.55, QED 0.58
Compound (SMILES): COc1cc(C)c(S(=O)(=O)n2nnc3ccccc32)cc1C
InChIKey: YSDOFAWRPBICRD-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 317.37, ALogP 2.29, HBA 6, HBD 0, PSA 74.08, QED 0.74
Compound (SMILES): C=CCNC(=O)N1CCc2nc(-c3ccc(OC)cc3C)c3c(c2C1)CO[C@@H](c1ccccc1)C3
InChIKey: ZNVPBBVFXMAGOF-HHHXNRCGSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 469.59, ALogP 5.13, HBA 4, HBD 1, PSA 63.69, QED 0.53
Compound (SMILES): COC(=O)/C=C1/SC(NNC(=O)c2ccccc2OC)=NC1=O
InChIKey: DFVAFEBKWPAWLY-JXMROGBWSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 335.34, ALogP 0.62, HBA 7, HBD 2, PSA 106.09, QED 0.47
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2ccc(NC3=NC4CS(=O)(=O)CC4S3)cc2)c1
InChIKey: HDRHKKJPKIZMRV-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 415.54, ALogP 3.24, HBA 6, HBD 2, PSA 87.63, QED 0.8
Compound (SMILES): COCCNc1nnc(SC(C)C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)s1
InChIKey: XLCAVJWPWSAGGI-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 485.66, ALogP 5.3, HBA 9, HBD 2, PSA 89.03, QED 0.25
Compound (SMILES): COc1nc(N(CC(N)=O)S(=O)(=O)c2ccccc2)nc(C)c1Cl
InChIKey: XSHHSKOWYWPEJG-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 370.82, ALogP 1.13, HBA 6, HBD 1, PSA 115.48, QED 0.81
Compound (SMILES): O=C(NC1CCCCC1)c1cc(C(=O)c2ccccc2Br)c[nH]1
InChIKey: SJZZYFXKUGJQAP-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 375.27, ALogP 4.07, HBA 2, HBD 2, PSA 61.96, QED 0.79
Compound (SMILES): CCc1ccc(C(=O)c2cn(CC(=O)Nc3ccc(F)cc3)c3ccc(F)cc3c2=O)cc1
InChIKey: SNGYGIYOYBEXQW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 446.45, ALogP 4.71, HBA 4, HBD 1, PSA 68.17, QED 0.44
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)c1cnc2n(c1=O)CCS2
InChIKey: JWYBEWDLIGFPPQ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 317.33, ALogP 1.33, HBA 7, HBD 1, PSA 82.45, QED 0.84
Compound (SMILES): Cc1c(C)n(Cc2ccc(F)cc2)c2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc12
InChIKey: UZBZBBAWNOENDC-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 459.54, ALogP 5.55, HBA 3, HBD 0, PSA 28.48, QED 0.4
Compound (SMILES): Cc1ccc(N(CC(=O)NCc2ccco2)C(=O)CCC(=O)Nc2nccs2)c(C)c1
InChIKey: NUBJMKYTUJTSEF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 440.53, ALogP 3.42, HBA 6, HBD 2, PSA 104.54, QED 0.53
Compound (SMILES): O=[N+]([O-])c1ccccc1Sc1nccn1Cc1ccccc1
InChIKey: ZAXZXIBBEKHDIK-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 311.37, ALogP 3.99, HBA 5, HBD 0, PSA 60.96, QED 0.53
Compound (SMILES): COc1ccc(-n2c(S)nnc2COc2ccccc2)cc1
InChIKey: JZBMQZRFVCGOBT-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 313.38, ALogP 3.14, HBA 6, HBD 1, PSA 49.17, QED 0.74
Compound (SMILES): CCCCN1C(=O)N(c2ccc(Cl)cc2)C(C)(O)CC1(C)C
InChIKey: BHAOHUCBBLUQGU-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 324.85, ALogP 4.26, HBA 2, HBD 1, PSA 43.78, QED 0.9
Compound (SMILES): O=C(O)C1CCCC[C@H]1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: MBBBYTSYHZTASW-ULUSZKPHSA-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 299.31, ALogP 1.88, HBA 6, HBD 2, PSA 122.43, QED 0.65
Compound (SMILES): CCCCC(=O)OCc1c(-c2cccc(OC)c2)ncc2ccccc12
InChIKey: CAIVXALEIOPZEM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 349.43, ALogP 5.14, HBA 4, HBD 0, PSA 48.42, QED 0.55
Compound (SMILES): Cc1cccc(OCCC(=O)Nc2ccc(Cl)cc2F)c1
InChIKey: WFJJFHPLPXVUIM-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 307.75, ALogP 4.2, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): COCCN(Cc1ccco1)C(=O)Cn1ncc2c(=O)oc3ccccc3c21
InChIKey: ZYLNTOZWIJOPCI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 381.39, ALogP 2.41, HBA 7, HBD 0, PSA 90.71, QED 0.46
Compound (SMILES): O=C(NC(=S)Nc1nc(-c2cccc3ccccc23)cs1)c1cc2ccccc2o1
InChIKey: LAPHITUBWHYKKP-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 429.53, ALogP 5.84, HBA 5, HBD 2, PSA 67.16, QED 0.35
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)N1CCCCC1
InChIKey: AEPWUMWKPUQDKZ-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 362.43, ALogP 3.25, HBA 3, HBD 1, PSA 66.48, QED 0.91
Compound (SMILES): O=C(CSc1nc2cc([N+](=O)[O-])ccc2n1-c1ccccc1)NCc1ccc2c(c1)OCO2
InChIKey: ICPAAJPMSDMFHD-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 462.49, ALogP 4.07, HBA 8, HBD 1, PSA 108.52, QED 0.25
Compound (SMILES): COCCn1c(SCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: RFJVDKIUURHMTJ-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 346.41, ALogP 1.36, HBA 7, HBD 1, PSA 81.91, QED 0.68
Compound (SMILES): Clc1ccc2c(c1)C(c1ccccc1Cl)=NCc1nnc(N3CCN(CCSc4ccccc4)CC3)n1-2.O.O=C(O)/C=C/C(=O)O
InChIKey: UIPDSTCRERODIK-JITBQSAISA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 549.53, ALogP 5.84, HBA 7, HBD 0, PSA 49.55, QED 0.28
Compound (SMILES): O=C1CC(SC(=NCc2ccc3c(c2)OCO3)Nc2ccccc2)C(=O)N1c1ccccc1
InChIKey: VPCZRWPDFJIRJN-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 459.53, ALogP 4.45, HBA 6, HBD 1, PSA 80.23, QED 0.35
Compound (SMILES): CN1/C(=C/C2CC(=O)N(c3cccc4ccccc34)C2=O)C(C)(C)c2ccccc21
InChIKey: LXESODDMDGIADW-HZHRSRAPSA-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 396.49, ALogP 5.03, HBA 3, HBD 0, PSA 40.62, QED 0.57
Compound (SMILES): COc1ccc(NC(=O)Nc2nnc(N(C)C3CCCCC3)s2)c(OC)c1
InChIKey: IRVIXORVEWBNOL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 391.5, ALogP 3.97, HBA 7, HBD 2, PSA 88.61, QED 0.77
Compound (SMILES): CC(=O)Nc1ccc(C(=O)CSc2nnc3ccc4ccccc4n23)cc1
InChIKey: HHHRLWXBBVUQGY-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 376.44, ALogP 3.82, HBA 6, HBD 1, PSA 76.36, QED 0.42
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc(C)c(O)cc2C(C)C)cc1
InChIKey: OSQDODPYEYNYBE-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 335.43, ALogP 3.63, HBA 4, HBD 2, PSA 75.63, QED 0.82
Compound (SMILES): CCc1cccc(NS(=O)(=O)c2c(C)n[nH]c2C)c1.Cl
InChIKey: UYZVBOLQFYFDLI-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 279.37, ALogP 2.39, HBA 3, HBD 2, PSA 74.85, QED 0.9
Compound (SMILES): Cc1nc2cc(-c3ccccc3)ccc2o1
InChIKey: CHZDPBVCBBQQRP-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 209.25, ALogP 3.8, HBA 2, HBD 0, PSA 26.03, QED 0.61
Compound (SMILES): CC(C)n1c(S)nc2ccccc21
InChIKey: BIYKMLUIQQIMGB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 192.29, ALogP 2.91, HBA 3, HBD 1, PSA 17.82, QED 0.69
Compound (SMILES): COc1cc(C(=O)NNC(=O)C2CCC2)cc(OC)c1OC
InChIKey: YDVJQFCEIJMTKF-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: PubChem BioAssay. MLPCN SirT-5 Measured in Biochemical System Using Imaging - 7044-01_Inhibitor_Dose_CherryPick_Activity_Set5.   (Class of assay: confirmatory) 
Measurement: AC50 = 29940 nM (pChEMBL 4.519999980926514)
Descriptors: MW 308.33, ALogP 1.27, HBA 5, HBD 2, PSA 85.89, QED 0.8
Compound (SMILES): Cc1ccc(C)c(-n2c(CNC(=O)c3ccco3)nnc2SCC(=O)N2CCc3ccccc32)c1
InChIKey: TYKULZSCVIEDIG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 487.59, ALogP 4.09, HBA 7, HBD 1, PSA 93.26, QED 0.39
Compound (SMILES): COCCCNC(=O)Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2sccc21
InChIKey: HOKTXKQFPXYAHO-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 405.45, ALogP 1.56, HBA 7, HBD 1, PSA 82.33, QED 0.58
Compound (SMILES): CC(=O)Nc1ccc(C(=O)OCC(=O)Nc2ccccc2F)cc1
InChIKey: BRFIMQKXKCDZLH-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 330.32, ALogP 2.58, HBA 4, HBD 2, PSA 84.5, QED 0.83
Compound (SMILES): COc1ccc(S(=O)(=O)N2N=C(c3ccc(NS(C)(=O)=O)cc3)CC2c2ccco2)cc1
InChIKey: HFJPYDHJFVSLDK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 475.55, ALogP 3.2, HBA 7, HBD 1, PSA 118.28, QED 0.56
Compound (SMILES): Cc1cc(C)nc(SCc2nnc(S)n2C)n1
InChIKey: VJBYYOULDRUOEC-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 267.38, ALogP 1.8, HBA 7, HBD 1, PSA 56.49, QED 0.52
Compound (SMILES): O=C(Nc1cc(-c2nc3ccccc3o2)ccc1Cl)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1
InChIKey: ZUYOWRQLQYRYJY-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 476.92, ALogP 6.3, HBA 6, HBD 1, PSA 101.51, QED 0.27
Compound (SMILES): CC(C)N1CCc2c(sc(NC(=O)c3cc4cc([N+](=O)[O-])ccc4s3)c2C(N)=O)C1.Cl
InChIKey: BRLZSDVSEAVSHW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 444.54, ALogP 3.99, HBA 7, HBD 2, PSA 118.57, QED 0.46
Compound (SMILES): CCCC(C(=O)Nc1nccs1)c1ccccc1
InChIKey: KRNHCKIPCBIEBV-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 260.36, ALogP 3.67, HBA 3, HBD 1, PSA 41.99, QED 0.89
Compound (SMILES): CCN(CC)CCN(C(=O)C1=COCCO1)c1nc2ccc(C)cc2s1.Cl
InChIKey: PGGMNQNVPVOOAT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 375.49, ALogP 3.17, HBA 6, HBD 0, PSA 54.9, QED 0.74
Compound (SMILES): CCC(C)[C@H]1CN=C(N)N1CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: JPJRQHSTSXMSNH-LNUXAPHWSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 381.36, ALogP 4.31, HBA 3, HBD 1, PSA 41.62, QED 0.77
Compound (SMILES): COc1ccc2[nH]c(N=Nc3ccccc3C)c(O)c2c1
InChIKey: NRQQYJDYYHHRIM-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 281.32, ALogP 4.61, HBA 4, HBD 2, PSA 69.97, QED 0.69
Compound (SMILES): CC1COC(C)(CC(=O)NN2C(=O)c3ccccc3C2=O)O1
InChIKey: MIPRTAJFKGCCIE-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 304.3, ALogP 0.86, HBA 5, HBD 1, PSA 84.94, QED 0.84
Compound (SMILES): O=c1c2ccccc2nc(SCc2ccccc2F)n1C1CCCC1
InChIKey: GINOYSYDUZTPCO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 354.45, ALogP 4.94, HBA 4, HBD 0, PSA 34.89, QED 0.49
Compound (SMILES): Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c(C)n1-c1sc2c(c1C#N)CCCC2
InChIKey: YDANSSWIMIOGAO-UDWIEESQSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 505, ALogP 5.23, HBA 6, HBD 1, PSA 95.2, QED 0.39
Compound (SMILES): O=C(c1cccc(F)c1)n1nnc2ccccc21
InChIKey: OBZIPCONUJAXFL-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 241.22, ALogP 2.26, HBA 4, HBD 0, PSA 47.78, QED 0.66
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N1c2ccccc2CC1C
InChIKey: QELPSZHNVYADNH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 362.45, ALogP 2.95, HBA 4, HBD 1, PSA 79.47, QED 0.85
Compound (SMILES): CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)Cc1c[nH]c2ccccc12
InChIKey: OCMZLGWGCCMTLH-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 423.82, ALogP 4.48, HBA 2, HBD 2, PSA 65.2, QED 0.64
Compound (SMILES): CCc1ccc(NCc2cc3ccc(OC)cc3n(CC(=O)Nc3ccc(F)cc3F)c2=O)cc1
InChIKey: WGRBNYIZCXNSIQ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 477.51, ALogP 5.1, HBA 5, HBD 2, PSA 72.36, QED 0.37
Compound (SMILES): Cc1cccc(NC(=O)CSc2nnc(CCC(=O)Nc3ccc(C)c(Cl)c3)n2C)c1
InChIKey: AEIVLCUMXSCEKD-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 457.99, ALogP 4.39, HBA 6, HBD 2, PSA 88.91, QED 0.49
Compound (SMILES): CC(=O)Oc1cccc(N2C(=O)c3ccc(C(=O)Nc4cnc(O)nc4O)cc3C2=O)c1
InChIKey: KXJLPMKPWNUJQP-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 434.36, ALogP 1.87, HBA 9, HBD 3, PSA 159.02, QED 0.32
Compound (SMILES): O=C(COC(=O)/C=C/c1ccc2c(c1)OCO2)NC1CC1
InChIKey: CWEMYEUMTPISEA-QHHAFSJGSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 289.29, ALogP 1.25, HBA 5, HBD 1, PSA 73.86, QED 0.65
Compound (SMILES): CCOC(=O)C1=C(CC)OC(N)=C(C#N)C1c1cccs1
InChIKey: RYKUPPXFMVKKPQ-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 304.37, ALogP 2.78, HBA 6, HBD 1, PSA 85.34, QED 0.86
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(-c3ccccc3)n2Cc2ccc3c(c2)OCO3)c1C
InChIKey: YHTBPEOGSZTQOZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 488.57, ALogP 4.84, HBA 8, HBD 1, PSA 99.1, QED 0.28
Compound (SMILES): Cn1c(Cc2ccc3c(c2)OCO3)nnc1SCC(=O)N1CCc2ccccc2C1
InChIKey: WWZRLPFUNNIFRG-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 422.51, ALogP 2.81, HBA 7, HBD 0, PSA 69.48, QED 0.59
Compound (SMILES): CC(=O)c1ccccc1OC(=O)c1ccco1
InChIKey: IUXXBBAXOMSNJO-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 230.22, ALogP 2.7, HBA 4, HBD 0, PSA 56.51, QED 0.46
Compound (SMILES): COc1ccc(-n2cc3c(O)nnc(-c4ccccc4)c3n2)cc1
InChIKey: PXRMHGJCYGDXJO-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 318.34, ALogP 3.2, HBA 6, HBD 1, PSA 73.06, QED 0.63
Compound (SMILES): CCc1ccc(C(CNc2nc(C(F)(F)F)nc3ccccc23)N(C)C)cc1
InChIKey: MTKWLELVFSBWIP-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  2985.3 nM (pChEMBL 5.525000095367432)
Descriptors: MW 388.44, ALogP 4.93, HBA 4, HBD 1, PSA 41.05, QED 0.65
Compound (SMILES): CCCCC(=O)Nc1ccc(-c2cn3cccnc3n2)cc1
InChIKey: CPJIKWHEPGVIKE-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 294.36, ALogP 3.53, HBA 4, HBD 1, PSA 59.29, QED 0.78
Compound (SMILES): Cc1cc(C(=O)NNc2cc(Cl)ccc2Cl)no1
InChIKey: LRKFFLMURJVBAR-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 286.12, ALogP 3.05, HBA 4, HBD 2, PSA 67.16, QED 0.85
Compound (SMILES): O=S1(=O)CCN2C(=N1)Sc1c2ccc2c1CCCC2
InChIKey: BAAXAELLQUJESK-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 294.4, ALogP 2.18, HBA 4, HBD 0, PSA 49.74, QED 0.74
Compound (SMILES): Fc1cccc(Cc2noc(CN3CCCCC3CCc3ccccn3)n2)c1
InChIKey: XSKRCTJDLLOYTN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 380.47, ALogP 4.18, HBA 5, HBD 0, PSA 55.05, QED 0.62
Compound (SMILES): Oc1ccc(-c2cn3c(n2)SCC3)cc1O
InChIKey: PYPBLOIYODUALV-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 234.28, ALogP 2.07, HBA 5, HBD 2, PSA 58.28, QED 0.74
Compound (SMILES): COC1CCN(C(=O)C2CCC(=O)N(C3CCCCCC3)C2)CC1
InChIKey: UQPAIRIYTWCYIC-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 336.48, ALogP 2.59, HBA 3, HBD 0, PSA 49.85, QED 0.74
Compound (SMILES): OCC[C@H]1C[C@@H](O)[C@H](O)[C@@]2(CCc3ccccc3CO2)O1
InChIKey: GYZHUHYMJGRUPU-XUWVNRHRSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 294.35, ALogP 0.74, HBA 5, HBD 3, PSA 79.15, QED 0.75
Compound (SMILES): Cc1ccc(NC(=O)c2nnn(Cc3ccccc3)c2N)cc1C
InChIKey: GBKCHUMPQMYDMM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 321.38, ALogP 2.78, HBA 5, HBD 2, PSA 85.83, QED 0.77
Compound (SMILES): COc1ccccc1/N=c1\scc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1C
InChIKey: ZNZRSYWTYDUJAD-DQRAZIAOSA-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 429.57, ALogP 3.78, HBA 6, HBD 0, PSA 63.9, QED 0.62
Compound (SMILES): Cc1ccc(C)c(C(=O)COC(=O)CCCNC(N)=O)c1
InChIKey: FROWUSUAFRWFLN-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: HSF-1 induced GFP reporter and Doxycycline induced RFP reporter Measured in Cell-Based System Using Plate Reader - 2038-03_Inhibitor_DoseNoFile_CherryPick_Internal-Standard_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2118]
Measurement: AC50 = 44509 nM (pChEMBL 4.349999904632568)
Descriptors: MW 292.34, ALogP 1.48, HBA 4, HBD 2, PSA 98.49, QED 0.45
Compound (SMILES): Cc1cc(C)c2nc(NC(=O)c3ccc([N+](=O)[O-])o3)sc2c1
InChIKey: HDGDSXNJKJMZOA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 317.33, ALogP 3.67, HBA 6, HBD 1, PSA 98.27, QED 0.59
Compound (SMILES): Cc1ccc(-n2ccnc2S)cc1C
InChIKey: QXAWRBPISHYKMR-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 204.3, ALogP 2.78, HBA 3, HBD 1, PSA 17.82, QED 0.71
Compound (SMILES): CC(=O)Nc1cc(C(=O)OCc2cccc([N+](=O)[O-])c2)ccc1C
InChIKey: RMBCPCFPCGRVAK-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 328.32, ALogP 3.22, HBA 5, HBD 1, PSA 98.54, QED 0.52
Compound (SMILES): O=C(Nc1cccc(-c2ccccc2)c1)N1CCN(C(=O)Nc2cccc(-c3ccccc3)c2)CC1
InChIKey: IQQBOFWGDHWBNC-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 476.58, ALogP 6.4, HBA 2, HBD 2, PSA 64.68, QED 0.36
Compound (SMILES): O=C(O)c1ccc(-c2nnc(-c3ccccc3)o2)cc1
InChIKey: KJSLGQIRTJNTKD-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 266.26, ALogP 3.1, HBA 4, HBD 1, PSA 76.22, QED 0.79
Compound (SMILES): Cn1c(N)c(C(=O)COC(=O)c2ccc(Cl)nc2)c(=O)n(C)c1=O
InChIKey: LNRVLZVUMSYSLA-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 352.73, ALogP -0.25, HBA 9, HBD 1, PSA 126.28, QED 0.46
Compound (SMILES): Cc1ccc(SCC(=O)NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1C
InChIKey: HCBZHLZTWDZDAT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 406.53, ALogP 2.6, HBA 5, HBD 1, PSA 83.55, QED 0.75
Compound (SMILES): Cc1cc2oc(=O)cc(CN3CCCCC3C)c2cc1C
InChIKey: RYRCCGJUKBRKPO-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 285.39, ALogP 3.78, HBA 3, HBD 0, PSA 33.45, QED 0.79