lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(N2CCN(S(=O)(=O)c3c(C)noc3C)CC2C)cc1
InChIKey: MZXWVPNRWZLBLX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 349.46, ALogP 2.5, HBA 5, HBD 0, PSA 66.65, QED 0.85
Compound (SMILES): COc1cc(OC)cc(-c2nnc(Sc3ccc(C=O)cc3[N+](=O)[O-])o2)c1
InChIKey: ANYAVENELUNNSE-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 387.37, ALogP 3.63, HBA 9, HBD 0, PSA 117.59, QED 0.34
Compound (SMILES): CCCOc1ccc(NC(N)=O)cc1OCCC
InChIKey: CIRRQJUMSZMYNB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 252.31, ALogP 2.75, HBA 3, HBD 2, PSA 73.58, QED 0.78
Compound (SMILES): S=C(NCCC1=CCCCC1)Nc1ccccc1
InChIKey: FNANSWWPDQNWLD-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 260.41, ALogP 3.86, HBA 1, HBD 2, PSA 24.06, QED 0.63
Compound (SMILES): O=C(NCc1ccco1)C1Cc2ccccc2CN1S(=O)(=O)c1ccccc1F
InChIKey: NKWUELDDKMMERH-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 414.46, ALogP 2.85, HBA 4, HBD 1, PSA 79.62, QED 0.7
Compound (SMILES): Cc1ccc(OCC(=O)N(Cc2cccs2)C2CCS(=O)(=O)C2)cc1C
InChIKey: ACMDZDGXADWBNV-UHFFFAOYSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 393.53, ALogP 2.96, HBA 5, HBD 0, PSA 63.68, QED 0.76
Compound (SMILES): CCSc1ccccc1C(=O)Nc1nc(O)c2ccccc2n1
InChIKey: AWWWSNVJPRNFOJ-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 325.39, ALogP 3.7, HBA 5, HBD 2, PSA 75.11, QED 0.72
Compound (SMILES): CN1CCN(C(=O)/C=C/c2ccccc2)CC1
InChIKey: BEHSQTIJJCSBBW-BQYQJAHWSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 230.31, ALogP 1.47, HBA 2, HBD 0, PSA 23.55, QED 0.72
Compound (SMILES): CN1CCC(N(C)CC(=O)Nc2cccc(Oc3ccccc3)c2)CC1.O=C(O)C(=O)O
InChIKey: ZCOVCCJIQHSBCR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 353.47, ALogP 3.44, HBA 4, HBD 1, PSA 44.81, QED 0.86
Compound (SMILES): CCOC(=O)C1=C(CSc2nc(C)cc(C)c2C#N)OC(N)=C(C#N)C1c1cccs1
InChIKey: CZZLJSBILCNHHM-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 452.56, ALogP 4.05, HBA 9, HBD 1, PSA 122.02, QED 0.51
Compound (SMILES): CCOc1ccccc1NC(=O)C(=O)NCC1CCCN1CC
InChIKey: WHKFWOSNIRUQSY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 319.41, ALogP 1.62, HBA 4, HBD 2, PSA 70.67, QED 0.78
Compound (SMILES): COc1cc(C(=O)NC(=S)Nc2ccc(Cl)c(C(=O)O)c2)cc(OC)c1OC
InChIKey: MQSUGCCXIDYNKN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 424.86, ALogP 3.19, HBA 6, HBD 3, PSA 106.12, QED 0.61
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)Nc3nnc(C)s3)n2CC)cc1
InChIKey: MQYKIFZPCFEGFG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 495.66, ALogP 2.89, HBA 10, HBD 1, PSA 122.97, QED 0.43
Compound (SMILES): Cc1ccn2c(C=O)c(-c3ccc(F)cc3)c(C=O)c2c1
InChIKey: LEOZOXJLWCYANA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 281.29, ALogP 3.68, HBA 3, HBD 0, PSA 38.55, QED 0.69
Compound (SMILES): Cc1ccc(-c2nnn(CC(=O)N(Cc3ccccc3)C(C(=O)NC3CCCC3)c3ccncc3)n2)o1
InChIKey: DMQSOUZOACCKLY-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 499.58, ALogP 3.47, HBA 8, HBD 1, PSA 119.04, QED 0.37
Compound (SMILES): CCc1ccc(Nc2ccc(C(=O)O)cc2[N+](=O)[O-])cc1
InChIKey: DRGQIWRLCYUBOO-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 286.29, ALogP 3.6, HBA 4, HBD 2, PSA 92.47, QED 0.65
Compound (SMILES): C=CCNC(S)=NNC(=O)c1cc(C)nc2ccccc12
InChIKey: UNMVFLXMQQXTPM-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 300.39, ALogP 2.25, HBA 3, HBD 3, PSA 66.38, QED 0.27
Compound (SMILES): CCCn1nc(C(=O)Nc2cc(C(=O)OC)ccc2C)c2ccccc2c1=O
InChIKey: QDYSKBAJAAJSSY-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 379.42, ALogP 3.15, HBA 6, HBD 1, PSA 90.29, QED 0.69
Compound (SMILES): CSc1nc(-c2ccc(Cl)cc2)c[nH]1
InChIKey: PLMBPRNPVNHZRQ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 224.72, ALogP 3.45, HBA 2, HBD 1, PSA 28.68, QED 0.79
Compound (SMILES): CCOC(=O)N1CCC(N2Cc3cccc(C(=O)N4CCN(C5CCCCC5)CC4)c3C2=O)CC1
InChIKey: CQUKOBWOXWKPER-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 482.63, ALogP 3.35, HBA 5, HBD 0, PSA 73.4, QED 0.66
Compound (SMILES): COc1ccc(OCCSc2nc3nc(C)cc(C)n3n2)cc1
InChIKey: JGXBLBKFYRLCKR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 330.41, ALogP 2.92, HBA 7, HBD 0, PSA 61.54, QED 0.51
Compound (SMILES): Cc1nc2sc3c(O)nnnc3c2c(C)c1Br
InChIKey: ZNHPOYJLRXCPAA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 311.16, ALogP 2.72, HBA 6, HBD 1, PSA 71.79, QED 0.69
Compound (SMILES): O=C(OC(C(=O)NCc1ccco1)c1ccc(Cl)cc1)c1cccs1
InChIKey: IMKQJKRVZIUETI-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 375.83, ALogP 4.21, HBA 5, HBD 1, PSA 68.54, QED 0.66
Compound (SMILES): COc1ccc(CCN2C(=O)c3cccc4c(C(=O)N5CCCCC5)ccc(c34)C2=O)cc1OC
InChIKey: MRWOGWMLFAQLHW-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 472.54, ALogP 4.32, HBA 5, HBD 0, PSA 76.15, QED 0.5
Compound (SMILES): CCCn1c(SCc2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: PHVUFPFACYYGLS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 364.86, ALogP 2.78, HBA 6, HBD 1, PSA 72.68, QED 0.71
Compound (SMILES): O=C(NCCCN1CCCC1=O)c1cc(NS(=O)(=O)c2ccc(F)cc2)cc(NS(=O)(=O)c2ccc(F)cc2)c1
InChIKey: LMLBSHJRVFFUOI-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 592.65, ALogP 3.31, HBA 6, HBD 3, PSA 141.75, QED 0.29
Compound (SMILES): COc1ccc(N(C(=O)CNC(=O)c2cccs2)C(C(=O)NCC2CCCO2)c2ccccc2)cc1
InChIKey: KZECMKORJINHGG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 507.61, ALogP 3.56, HBA 6, HBD 2, PSA 96.97, QED 0.44
Compound (SMILES): Cc1ccc(C(=O)N2CCCN(C(=O)c3ccc(C)o3)CC2)o1
InChIKey: GZVVVGPSNMADPH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 316.36, ALogP 2.48, HBA 4, HBD 0, PSA 66.9, QED 0.85
Compound (SMILES): COc1ccc(NC(=O)Cn2cc(S(=O)(=O)Cc3ccccc3)c3ccccc32)c(OC)c1
InChIKey: GRAHFHBDNQKUIY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 464.54, ALogP 4.27, HBA 6, HBD 1, PSA 86.63, QED 0.42
Compound (SMILES): O=C(NCC1(c2ccccc2)CCCC1)c1ccc(Br)cc1
InChIKey: ZDQRVLUTSAQGKQ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 358.28, ALogP 4.69, HBA 1, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): O=C(c1ccco1)N1CCN(C(=O)c2ccccc2Oc2ccccc2)CC1
InChIKey: LAWWQCWLMYQWDE-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 376.41, ALogP 3.67, HBA 4, HBD 0, PSA 62.99, QED 0.7
Compound (SMILES): O=C(c1ccc(F)cc1)N(Cc1ccco1)C1CCS(=O)(=O)C1
InChIKey: SIQVMAOEIFNIJP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 337.37, ALogP 2.25, HBA 4, HBD 0, PSA 67.59, QED 0.86
Compound (SMILES): CC1=CC2=NC(=O)/C(=C/c3cccs3)C(=N)N2O1
InChIKey: LQENOSZPFHFJEF-BTWWVKSVSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 259.29, ALogP 2.2, HBA 4, HBD 1, PSA 65.75, QED 0.79
Compound (SMILES): Cc1cc(C)n(Cc2nc3ccccc3n2C)n1
InChIKey: WYQKDBQRCMHYMK-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 44327.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 240.31, ALogP 2.43, HBA 4, HBD 0, PSA 35.64, QED 0.69
Compound (SMILES): CCN(CC)c1ccc(NC(=O)CC2Oc3ccccc3NC2=O)c(C)c1
InChIKey: FDMHALYKXXDCEF-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 367.45, ALogP 3.57, HBA 4, HBD 2, PSA 70.67, QED 0.82
Compound (SMILES): COc1ccccc1CNC(=O)CS(=O)(=O)c1ccc(C)cc1
InChIKey: RGJFPRJFTRLKIV-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 333.41, ALogP 2.09, HBA 4, HBD 1, PSA 72.47, QED 0.88
Compound (SMILES): CCN(CC)CCNC(=O)C[S+]([O-])Cc1nc(-c2ccc(C)cc2)oc1C
InChIKey: FZEMBKBXIUMMGG-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 391.54, ALogP 2.67, HBA 5, HBD 1, PSA 81.43, QED 0.63
Compound (SMILES): COc1ccc(Cl)cc1C(=O)NNC(=O)C1COc2ccccc2O1
InChIKey: ANFLRWCXADOBMU-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 362.77, ALogP 1.95, HBA 5, HBD 2, PSA 85.89, QED 0.82
Compound (SMILES): COCCN1Cc2cccc(C(=O)Nc3ccc(C)c(C)c3)c2C1=O
InChIKey: DUVLIDKOLYZHCO-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 338.41, ALogP 3.16, HBA 3, HBD 1, PSA 58.64, QED 0.91
Compound (SMILES): O=C(Nc1nnc(C2=COCCO2)o1)c1ccc(F)cc1
InChIKey: LIQNVQZKUSZWEK-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 291.24, ALogP 1.81, HBA 6, HBD 1, PSA 86.48, QED 0.93
Compound (SMILES): Cc1cccc2cc(CN(CCCO)C(=O)Nc3ccccc3Cl)c(O)nc12
InChIKey: WUWXFNXIPKIWEM-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 399.88, ALogP 4.32, HBA 4, HBD 3, PSA 85.69, QED 0.58
Compound (SMILES): CCOC(=O)c1c(CC(C)C)csc1NC(=O)COC(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-]
InChIKey: NOVKXHLIJDTQLK-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 494.52, ALogP 3.84, HBA 10, HBD 1, PSA 143.3, QED 0.28
Compound (SMILES): O=C(O)c1cc2c(cc1Br)OCCCO2
InChIKey: VOGWBWXJOWEAFT-UHFFFAOYSA-N
Target: Ion channel NompC (SINGLE PROTEIN), Danio rerio
UniProt: Q7T1G6
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high-throughput screening assay for agonists of the transient receptor potential channel N1 (TRPN1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1424, AID1448]
Measurement: EC50 > 29900 nM (pChEMBL 4.52400016784668)
Descriptors: MW 273.08, ALogP 2.31, HBA 3, HBD 1, PSA 55.76, QED 0.85
Compound (SMILES): Br.O=C(CN1CCCCC1CO)c1ccc(OC(F)F)cc1
InChIKey: KOQZMQLXSDBQKM-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 299.32, ALogP 2.32, HBA 4, HBD 1, PSA 49.77, QED 0.82
Compound (SMILES): Brc1ccc2c(c1)CNc1c(ncnc1N1CCOCC1)O2
InChIKey: HCUSXUPJNXCNJY-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 363.22, ALogP 2.79, HBA 6, HBD 1, PSA 59.51, QED 0.84
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)c1ccc(C[S+]([O-])Cc2ccc(Cl)cc2)o1
InChIKey: LRVAEWDOXXWJAS-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 431.9, ALogP 4.04, HBA 5, HBD 1, PSA 83.76, QED 0.57
Compound (SMILES): Cn1c(Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])nnc1-c1ccccc1
InChIKey: QJURVYOVKCWDFF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 380.35, ALogP 4.56, HBA 6, HBD 0, PSA 73.85, QED 0.49
Compound (SMILES): CCOC(=O)C(=O)Nc1nccs1
InChIKey: KWKACWDGORYKKM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 200.22, ALogP 0.64, HBA 5, HBD 1, PSA 68.29, QED 0.56
Compound (SMILES): CCOC(=O)C1=C(CN2CC(C)CC(C)C2)NC(=O)NC1c1ccc2c(c1)OCO2
InChIKey: JGJYVIGWLAJVFX-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 415.49, ALogP 2.56, HBA 6, HBD 2, PSA 89.13, QED 0.72
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N(C2=NCC(C)S2)c2ccccc2)cc1
InChIKey: QHCUKOGUNYEHHO-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 389.5, ALogP 3.33, HBA 5, HBD 1, PSA 78.84, QED 0.87
Compound (SMILES): CC(C)CNC(=O)C(=O)NN=C1CCCCCC1
InChIKey: MFMALFLDOHWARA-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 253.35, ALogP 1.58, HBA 3, HBD 2, PSA 70.56, QED 0.46
Compound (SMILES): O=C(c1ccccc1)N1CCCC(C(=O)N2CCc3ccccc3C2)C1
InChIKey: NRSGFCHDJKAODU-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 348.45, ALogP 3.12, HBA 2, HBD 0, PSA 40.62, QED 0.84
Compound (SMILES): Nn1c(SCC(=O)Nc2nccs2)nnc1C1CC1
InChIKey: REGIVVDVFJNZFI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 296.38, ALogP 1.06, HBA 8, HBD 2, PSA 98.72, QED 0.63
Compound (SMILES): O=C(/C=C/c1ccco1)Nc1ccc(CN2CCOCC2)cc1
InChIKey: HOYXHJRCHSHBBP-BQYQJAHWSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 312.37, ALogP 2.76, HBA 4, HBD 1, PSA 54.71, QED 0.86
Compound (SMILES): Cc1cccc(Oc2cc(NC(=O)c3ccccc3)cc([N+](=O)[O-])c2)c1
InChIKey: XTHCAVSROMSUQZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 348.36, ALogP 4.95, HBA 4, HBD 1, PSA 81.47, QED 0.52
Compound (SMILES): COC(=O)c1c(NC(=O)c2ccccc2[N+](=O)[O-])sc2c1CC(C)(C)NC2(C)C
InChIKey: VWAJMMATLOGURW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 417.49, ALogP 3.85, HBA 7, HBD 2, PSA 110.57, QED 0.44
Compound (SMILES): CN(C)c1ccnc(NCc2ccccc2)c1C#N
InChIKey: LIBRLWTYZXTCEB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 252.32, ALogP 2.63, HBA 4, HBD 1, PSA 51.95, QED 0.91
Compound (SMILES): N#CCCCSc1nnc(-c2ccccn2)o1
InChIKey: FBSZGYKMWNEYLA-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 246.29, ALogP 2.53, HBA 6, HBD 0, PSA 75.6, QED 0.6
Compound (SMILES): Cn1nnnc1SCC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: BEIXCPYGLYGWGS-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 398.47, ALogP -0.04, HBA 9, HBD 1, PSA 119.31, QED 0.67
Compound (SMILES): O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1cc(-c2cccc(Br)c2)nc2ccccc12
InChIKey: KVOWJCJQHBKKLH-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 548.39, ALogP 4.4, HBA 6, HBD 0, PSA 92.95, QED 0.34
Compound (SMILES): CCN1CCN(Cc2coc3ccc(C)cc3c2=O)CC1
InChIKey: GNYPUUZGGJFPPD-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 286.38, ALogP 2.24, HBA 4, HBD 0, PSA 36.69, QED 0.87
Compound (SMILES): COCC(=O)N(Cc1cc2cc(OC)ccc2nc1O)c1ccccc1OC
InChIKey: KCXPKQKLBBJLDC-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 382.42, ALogP 3.14, HBA 6, HBD 1, PSA 81.12, QED 0.68
Compound (SMILES): Cc1ccc(N(Cc2ccco2)C(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)cc1
InChIKey: XMVKAEUBBOWCNE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 419.48, ALogP 5.33, HBA 5, HBD 0, PSA 79.83, QED 0.4
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)C(C(=O)c1ccccc1)n1cc(Cl)ccc1=O
InChIKey: WVIIQPNQNGZPPP-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 424.84, ALogP 2.97, HBA 6, HBD 1, PSA 86.63, QED 0.49
Compound (SMILES): CC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)OCc1cc(=O)n2c(n1)sc1ccccc12
InChIKey: ZWTGATAQEOJGCE-QFIPXVFZSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 449.53, ALogP 3.34, HBA 7, HBD 1, PSA 89.77, QED 0.44
Compound (SMILES): CCOC(=O)C(CCC(=O)O)(CCC(C)C)c1csc(N)n1
InChIKey: ZLGWGYVHTJHKGV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 328.43, ALogP 2.83, HBA 6, HBD 2, PSA 102.51, QED 0.68
Compound (SMILES): Cc1nc(NC(=O)/C=C/c2ccccc2)sc1C(=O)Nc1ccccc1Cl
InChIKey: ABUWUMNJQJZXFY-VAWYXSNFSA-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 397.89, ALogP 5.01, HBA 4, HBD 2, PSA 71.09, QED 0.59
Compound (SMILES): CCOc1ccc(S(=O)(=O)N(CC(=O)N2CCc3ccccc32)Cc2ccco2)cc1
InChIKey: OCVIHMNQSNUJLU-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 440.52, ALogP 3.46, HBA 5, HBD 0, PSA 80.06, QED 0.54
Compound (SMILES): Oc1ccc(C2C(c3ccccc3)=NN=C(c3ccccc3F)N2O)c(O)c1
InChIKey: PFVLFSHQVOXKQN-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 377.38, ALogP 3.83, HBA 6, HBD 3, PSA 88.65, QED 0.65
Compound (SMILES): O=C1CCNc2cc3ccccc3cc21
InChIKey: AIBRSQPCCIXKIF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 197.24, ALogP 2.84, HBA 2, HBD 1, PSA 29.1, QED 0.7
Compound (SMILES): CC(C)c1csc(CN2CCN(Cc3ccccc3)C(CCO)C2)n1
InChIKey: LPQXZEWSWISZQA-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 359.54, ALogP 3.34, HBA 5, HBD 1, PSA 39.6, QED 0.82
Compound (SMILES): Cc1cc(N2CCN(C(=O)c3cccs3)CC2)c(F)cc1[N+](=O)[O-]
InChIKey: GYVMVMXZFZYJNG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 349.39, ALogP 3.07, HBA 5, HBD 0, PSA 66.69, QED 0.63
Compound (SMILES): CC(C)CC1NC(=S)N(C2CCCCC2)C1=O
InChIKey: RUWFIANDFXFZQA-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 254.4, ALogP 2.45, HBA 2, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): CC1CCCCN1C(=O)Cn1cc(C(=O)c2ccco2)c2ccccc21
InChIKey: DDFKIBRAGFANTI-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 350.42, ALogP 3.87, HBA 4, HBD 0, PSA 55.45, QED 0.67
Compound (SMILES): CCCCc1nc2ccccc2c(NC(=O)CN(CC)CC)c1CCC.O=C(O)C(=O)O
InChIKey: YAPWNZMIUAYVFT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 355.53, ALogP 4.81, HBA 3, HBD 1, PSA 45.23, QED 0.67
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)ccc1-n1cncn1)c1ccc(-c2ccccc2)cc1
InChIKey: GJBVPIKEEOVRTK-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 408.38, ALogP 5.21, HBA 4, HBD 1, PSA 59.81, QED 0.5
Compound (SMILES): Cn1c(Cc2ccccc2)nnc1SCC(=O)N1CCOCC1
InChIKey: LALKETJQMQOWNX-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 = 281838.3 nM (pChEMBL 3.549999952316284)
Descriptors: MW 332.43, ALogP 1.36, HBA 6, HBD 0, PSA 60.25, QED 0.77
Compound (SMILES): CN1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)CC1
InChIKey: JWPZTUYAMVWRRD-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 385.92, ALogP 1.9, HBA 4, HBD 0, PSA 60.93, QED 0.8
Compound (SMILES): COc1cccc(CNC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c1
InChIKey: VQOSCISORUFRQB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 423.92, ALogP 2.56, HBA 4, HBD 1, PSA 78.95, QED 0.8
Compound (SMILES): Cc1ccnc(N2C(=O)c3ccccc3C2O)c1
InChIKey: NEKYOTRRQORTES-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 240.26, ALogP 2.04, HBA 3, HBD 1, PSA 53.43, QED 0.83
Compound (SMILES): Cc1ccc(-c2ccc3nnc(SCC(=O)NCC4CCCO4)n3n2)cc1
InChIKey: PZIJFLXCERPLPR-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 383.48, ALogP 2.49, HBA 7, HBD 1, PSA 81.41, QED 0.66
Compound (SMILES): Cn1c(C(=O)NCc2cccs2)cc2c(=O)n(C)c3ccccc3c21
InChIKey: UVHXCBHPGHRYJO-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 351.43, ALogP 3.02, HBA 5, HBD 1, PSA 56.03, QED 0.62
Compound (SMILES): COc1ccc(C2CC(c3cccs3)=NN2C(=O)CSc2nc3ccccc3o2)cc1
InChIKey: WKLKIUIJGJSSCD-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 449.56, ALogP 5.37, HBA 7, HBD 0, PSA 67.93, QED 0.37
Compound (SMILES): CCOC(=O)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1
InChIKey: PVKNTBYHVDCPNJ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 367.25, ALogP 2.46, HBA 4, HBD 0, PSA 66.92, QED 0.82
Compound (SMILES): Nc1c(Cl)nc(-c2ccccc2)nc1Cl
InChIKey: WYMSKTBVPZTMHU-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 240.09, ALogP 3.03, HBA 3, HBD 1, PSA 51.8, QED 0.78
Compound (SMILES): Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)NCCOc3ccccc3Cl)ccc21
InChIKey: GAMMREDPGKVDAS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 423.88, ALogP 1.25, HBA 7, HBD 1, PSA 99.4, QED 0.47
Compound (SMILES): CCC1(CC)C(=O)N=C2c3ccccc3C(=O)N21
InChIKey: IBBXRTAGWSQYKU-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 242.28, ALogP 1.99, HBA 2, HBD 0, PSA 49.74, QED 0.8
Compound (SMILES): O=C(O)c1cn(C2CC2)c2cc(N3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)c(F)cc2c1=O
InChIKey: OQMLZHABXASMDX-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  2890 nM (pChEMBL 5.539000034332275)
Descriptors: MW 529.55, ALogP 2.46, HBA 8, HBD 1, PSA 118.38, QED 0.54
Compound (SMILES): COc1ccc2c(c1)cc1n2CCN=C1NCCO.Cl
InChIKey: NGZGASYHGLPILL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 259.31, ALogP 0.99, HBA 5, HBD 2, PSA 58.78, QED 0.86
Compound (SMILES): Cc1nnc(SCc2ccc(Cl)cc2Cl)nc1O
InChIKey: JBHRBFPAOPVRHM-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 302.19, ALogP 3.48, HBA 5, HBD 1, PSA 58.9, QED 0.88
Compound (SMILES): O=C(Oc1ccc(-c2cnc3ccccc3n2)cc1)c1ccc(Br)o1
InChIKey: KCMZXFSMDWJEGA-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Potentiators Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 639 (Primary screen preceding this dose response confirmation assay.)]
Measurement: EC50 = 6970.04 nM (pChEMBL 5.159999847412109)
Descriptors: MW 395.21, ALogP 4.87, HBA 5, HBD 0, PSA 65.22, QED 0.37