lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCSc1nc2ccsc2c(=O)n1CC
InChIKey: VOIXOROFDRQDIM-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 254.38, ALogP 2.98, HBA 5, HBD 0, PSA 34.89, QED 0.62
Compound (SMILES): Cc1nc2cnc(N3CCN(C)CC3)nc2n(C)c1=O
InChIKey: SKDFBHSIJNHDMR-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 274.33, ALogP -0.22, HBA 7, HBD 0, PSA 67.15, QED 0.72
Compound (SMILES): COc1ccc(CCNC(=O)Cn2c(=O)n(-c3ccccc3)c(=O)c3c(C)c(C)sc32)cc1OC
InChIKey: YCHAWQOCXUYRHP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 493.59, ALogP 3.21, HBA 8, HBD 1, PSA 91.56, QED 0.41
Compound (SMILES): COC(=O)c1ccc2c(=O)n(CCCN3CCCC3=O)c(=S)[nH]c2c1
InChIKey: SQCMJZOLKPUGMN-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 361.42, ALogP 1.86, HBA 6, HBD 1, PSA 84.4, QED 0.65
Compound (SMILES): Cc1cccc(NC2=NC(N)=NC3(CCCCC3)N2)c1C
InChIKey: XFMAXWPDQDAEIZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 285.39, ALogP 2.65, HBA 5, HBD 3, PSA 74.8, QED 0.74
Compound (SMILES): COc1cc(NC(=O)CCNC(=O)Cn2cnc3ccccc3c2=O)cc(OC)c1OC
InChIKey: LMTCUJFGZCSUSH-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 440.46, ALogP 1.57, HBA 8, HBD 2, PSA 120.78, QED 0.52
Compound (SMILES): CC(=O)c1cnc2cc(-c3ccc(Cl)cc3)nn2c1C
InChIKey: VCZCNKURKQUDGC-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 285.73, ALogP 3.56, HBA 4, HBD 0, PSA 47.26, QED 0.68
Compound (SMILES): CCOc1ccc(NC(S)=NC(C)c2cccs2)cc1
InChIKey: BCQFBFAOXIBMPF-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 306.46, ALogP 4.61, HBA 3, HBD 2, PSA 33.62, QED 0.48
Compound (SMILES): Cc1ccc(CNC(=O)c2cn(C3CCCC3)c(=O)c3c2c2ccccc2n3C)o1
InChIKey: JBHFOQWSYKYYLA-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 403.48, ALogP 4.44, HBA 5, HBD 1, PSA 69.17, QED 0.55
Compound (SMILES): Cc1cc(C)n(-c2nc3ccccc3nc2N2CCN(C(=O)c3ccc(Cl)cc3)CC2)n1
InChIKey: MZNJXZDQDUYAJS-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 446.94, ALogP 4.05, HBA 6, HBD 0, PSA 67.15, QED 0.47
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1cccnc1
InChIKey: TZWBLAPETXQHLH-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 359.45, ALogP 2.82, HBA 4, HBD 1, PSA 79.37, QED 0.91
Compound (SMILES): Cc1ccccc1N=C(NOCc1ccccc1)c1nonc1N
InChIKey: ZTMWNGJTVSIBAZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 323.36, ALogP 2.76, HBA 6, HBD 2, PSA 98.56, QED 0.43
Compound (SMILES): Cn1c(=O)c2sccc2n2c(CCC(=O)NCc3ccccc3)nnc12
InChIKey: QNVCKQLVCVHXIR-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 367.43, ALogP 1.89, HBA 7, HBD 1, PSA 81.29, QED 0.58
Compound (SMILES): COc1cccc(CC(=O)OC(C)C(=O)Nc2ncc(Cl)cc2Cl)c1
InChIKey: OEKKCCSQRMDFEC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 383.23, ALogP 3.51, HBA 5, HBD 1, PSA 77.52, QED 0.77
Compound (SMILES): Cc1c(NC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)c(=O)n(-c2ccccc2)n1C
InChIKey: QNFIAXIFYORZDK-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 468.51, ALogP 3.65, HBA 6, HBD 1, PSA 93.41, QED 0.44
Compound (SMILES): C[C@@]1(C(NC(=O)c2cccs2)c2ccc(-c3ccccc3)cc2)C[C@H]1C1CCCCC1
InChIKey: CSVWAUMVMIFHBS-JZCGGAAQSA-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 429.63, ALogP 7.49, HBA 2, HBD 1, PSA 29.1, QED 0.43
Compound (SMILES): S=C(NCCc1ccccc1)NCc1cccs1
InChIKey: NGFPILQBEUNZPU-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 276.43, ALogP 2.95, HBA 2, HBD 2, PSA 24.06, QED 0.82
Compound (SMILES): COc1ccc(-n2c(S)nnc2-c2cnccn2)cc1
InChIKey: FQVOLPMKOZHTMO-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 285.33, ALogP 2.02, HBA 7, HBD 1, PSA 65.72, QED 0.75
Compound (SMILES): COc1ccc(COC(=O)C2=C(C)NC(=O)NC2c2cc(Br)c(O)c(OC)c2)cc1
InChIKey: CDCQKOBNFOJGJA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 477.31, ALogP 3.54, HBA 6, HBD 3, PSA 106.12, QED 0.55
Compound (SMILES): O=S1(=O)N=C(Oc2cccc3ccccc23)c2ccccc21
InChIKey: PVYYHPVCCGWYIM-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 309.35, ALogP 3.37, HBA 3, HBD 0, PSA 55.73, QED 0.69
Compound (SMILES): O=C(O)Cn1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c2ccccc21
InChIKey: VSUDELOVVTULKQ-CXUHLZMHSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 423.81, ALogP 3.05, HBA 5, HBD 2, PSA 108.71, QED 0.49
Compound (SMILES): CN1CCN(CC#CCC(O)(c2ccccc2)C2CCCC2)CC1.Cl
InChIKey: UTNARMLTDJECBD-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 326.48, ALogP 2.71, HBA 3, HBD 1, PSA 26.71, QED 0.86
Compound (SMILES): CNC(=O)C1C2C=CC3(O2)C1C(=O)N(C1CC1)C3C(=O)NCc1ccc(OC)cc1
InChIKey: WCABQFWWLJVNMK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 411.46, ALogP 0.37, HBA 5, HBD 2, PSA 96.97, QED 0.66
Compound (SMILES): COc1ccc(NC(=O)CSc2nc3cc(OC)ccc3[nH]2)cc1
InChIKey: UTUWGOUHVLSVIJ-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at FPR1 (unknown origin) in HEK293 cells
Measurement: EC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 343.41, ALogP 3.31, HBA 5, HBD 2, PSA 76.24, QED 0.67
Compound (SMILES): O=C(CSc1nc2ccccc2o1)Nc1ccccc1N1CCCCCC1
InChIKey: YZVPKTNHPGPCIU-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 381.5, ALogP 4.94, HBA 5, HBD 1, PSA 58.37, QED 0.63
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(NC(=O)c2ccc(F)cc2)cc1
InChIKey: TZZHVVWONOFMHC-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 357.43, ALogP 3.15, HBA 3, HBD 2, PSA 61.44, QED 0.76
Compound (SMILES): CC(C)CC(=O)c1c[nH]c(C(=O)NCCc2ccccn2)c1
InChIKey: HRZMRHLNPUWMPX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 299.37, ALogP 2.61, HBA 3, HBD 2, PSA 74.85, QED 0.77
Compound (SMILES): CCn1ncc(Br)c1C(=O)N(C)C12CC3CC(CC(C3)C1)C2
InChIKey: CXOOZXUQAWNEJX-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 366.3, ALogP 3.71, HBA 3, HBD 0, PSA 38.13, QED 0.82
Compound (SMILES): CCCC(=O)Nc1ccc(C(=O)NCCc2ccc(F)cc2)cc1
InChIKey: OLMZSQVZLWANAO-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 328.39, ALogP 3.54, HBA 2, HBD 2, PSA 58.2, QED 0.82
Compound (SMILES): COC(=O)CSc1cc(C)nc2ccc(OC)cc12
InChIKey: AWVIKXCYKGZSHM-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 277.35, ALogP 2.82, HBA 5, HBD 0, PSA 48.42, QED 0.64
Compound (SMILES): CN(C)c1oc(/C=C/c2cccs2)nc1S(=O)(=O)c1ccccc1
InChIKey: OTTMNODBMLAYHW-ZHACJKMWSA-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 360.46, ALogP 3.81, HBA 6, HBD 0, PSA 63.41, QED 0.69
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NCCc2ccc(OC)cc2)c1
InChIKey: QEGUAJMTJJLLAR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 472.99, ALogP 4.54, HBA 4, HBD 1, PSA 75.71, QED 0.5
Compound (SMILES): O=C(COC(=O)c1cc(Cl)nc2ccccc12)c1ccc(Cl)cc1
InChIKey: XEZGVPWKEIKLET-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 360.2, ALogP 4.58, HBA 4, HBD 0, PSA 56.26, QED 0.39
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3C)cc(OC)c1
InChIKey: KTJORDKAMQMGTN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 390.46, ALogP 2.76, HBA 5, HBD 1, PSA 84.94, QED 0.85
Compound (SMILES): Cc1ccc(Cn2c(NC(=O)c3ccco3)nc3ccccc32)cc1
InChIKey: LHERJLPNWIFDNT-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 331.38, ALogP 4.24, HBA 4, HBD 1, PSA 60.06, QED 0.61
Compound (SMILES): COc1cc(O)c(C(CCN2CCOCC2)c2ccc(N(C)C)cc2)c(OC)c1
InChIKey: LAKPECUFUSDQMO-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 400.52, ALogP 3.33, HBA 6, HBD 1, PSA 54.4, QED 0.73
Compound (SMILES): Cc1ccccc1N1C(=O)c2cccc3c(N(C)CCO)ccc(c23)C1=O
InChIKey: RBUNQKPAEOLUML-UHFFFAOYSA-N
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BRCT-Phosphoprotein Interaction (Green Fluorophore). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 360.41, ALogP 3.38, HBA 4, HBD 1, PSA 60.85, QED 0.72
Compound (SMILES): CCN(CCNC(=O)CCCn1nc(C)n2c(cc3sccc32)c1=O)c1ccccc1
InChIKey: KFZZPXKOKODQDZ-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 437.57, ALogP 3.44, HBA 7, HBD 1, PSA 71.64, QED 0.44
Compound (SMILES): Cc1ccc(CCNC(=O)CN2N=C(c3ccc(C)cc3)CCC2=O)cc1
InChIKey: AEBADORKYJEDMN-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 363.46, ALogP 2.99, HBA 3, HBD 1, PSA 61.77, QED 0.86
Compound (SMILES): Cc1ccc(Cl)cc1NC(=O)c1cc(-c2ccc3c(c2)OCCO3)on1
InChIKey: KKHGYXBUPKCQLY-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 370.79, ALogP 4.33, HBA 5, HBD 1, PSA 73.59, QED 0.74
Compound (SMILES): CC(C)OC(=O)CC(=O)c1sc2nc3c(cc2c1N)CN(C)CC3
InChIKey: SRDVEJPNLLHUDH-UHFFFAOYSA-N
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BRCT-Phosphoprotein Interaction (Green Fluorophore). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 347.44, ALogP 2.39, HBA 7, HBD 1, PSA 85.52, QED 0.52
Compound (SMILES): COc1ccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)cc2Cl)cc1
InChIKey: IEXGMZBSIUVDSG-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 461.31, ALogP 3.59, HBA 8, HBD 0, PSA 80.28, QED 0.45
Compound (SMILES): O=C(CSC1=NC(=O)C(Cc2ccccc2)C(=O)N1)Nc1ncc(Br)cc1Br
InChIKey: GSASWLJWKKDHGF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 526.21, ALogP 3.15, HBA 5, HBD 2, PSA 100.52, QED 0.58
Compound (SMILES): CCCCNc1nc2ccccc2c2nc(-c3ccccc3)nn12
InChIKey: YMYXASWDMHHBGF-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 317.4, ALogP 4.16, HBA 5, HBD 1, PSA 55.11, QED 0.56
Compound (SMILES): CCCCn1c(SCC(=O)Nc2cc(C)on2)nc2ccsc2c1=O
InChIKey: JBHXGLGPXKLYEX-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 378.48, ALogP 3.29, HBA 8, HBD 1, PSA 90.02, QED 0.5
Compound (SMILES): COc1ccc(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)c(OC)c1
InChIKey: APMDJQIIZLKPCH-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 402.49, ALogP 4.51, HBA 4, HBD 1, PSA 50.8, QED 0.66
Compound (SMILES): COC(=O)[C@@H]1C[C@H]2CC[C@H](O)C[C@H]2N1Cc1ccc(C(F)(F)F)cc1
InChIKey: WIKYGSSBXDDJGE-BVUBDWEXSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 357.37, ALogP 2.98, HBA 4, HBD 1, PSA 49.77, QED 0.85
Compound (SMILES): CC1(C)CC(=O)c2cc(OCC(=O)N3CCCCCC3)ccc2O1
InChIKey: RZKPEBUKISOUDQ-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 331.41, ALogP 3.21, HBA 4, HBD 0, PSA 55.84, QED 0.85
Compound (SMILES): Cn1nc(C(F)(F)F)c(-c2cccc(C(F)(F)F)c2)c1NC(=O)CSCC(=O)O
InChIKey: LUCIQHZAVHEQBZ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 441.35, ALogP 3.88, HBA 5, HBD 2, PSA 84.22, QED 0.67
Compound (SMILES): CC(C)c1ccc(C(=O)CSc2n[nH]c(-c3ccncc3)n2)cc1
InChIKey: UAXPANBUCMSWKF-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 338.44, ALogP 3.97, HBA 5, HBD 1, PSA 71.53, QED 0.54
Compound (SMILES): COc1cc(OC)c(NC(=O)Cn2ncn3c(cc4cc(C)ccc43)c2=O)cc1Cl
InChIKey: GIYYGXLJLQVLBW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 426.86, ALogP 3.27, HBA 7, HBD 1, PSA 86.86, QED 0.53
Compound (SMILES): Cc1cc(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)c(C)n1CC1CCCO1
InChIKey: RLNSEXDMJLMZQF-UHFFFAOYSA-N
Target: Krueppel-like factor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13887
Assay: PUBCHEM_BIOASSAY: Luminescence-based dose response cell-based high throughput screening assay for inhibitors of kruppel-like factor 5 (KLF5). (Class of assay: confirmatory) [Related pubchem assays: 1700 (Primary screen.), 1834 (Confirmation screen.), 1905 (Counterscreen.), 1858 (Summary AID.)]
Measurement: IC50 = 266.61 nM (pChEMBL 6.570000171661377)
Descriptors: MW 402.47, ALogP 2.31, HBA 6, HBD 0, PSA 85.68, QED 0.72
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1
InChIKey: CYMPIXRPYXTOPT-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 408.48, ALogP 3.7, HBA 4, HBD 1, PSA 75.71, QED 0.7
Compound (SMILES): CC1(C)CC(=O)c2cc(OCC(=O)N3CCN(c4ccccc4F)CC3)ccc2O1
InChIKey: JTWZLKAOEDPEIN-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 412.46, ALogP 3.3, HBA 5, HBD 0, PSA 59.08, QED 0.77
Compound (SMILES): FC(F)(F)c1cc(-c2ccco2)nc(N2CCOCC2)n1
InChIKey: KYGIEDUXLWZPNZ-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 299.25, ALogP 2.59, HBA 5, HBD 0, PSA 51.39, QED 0.85
Compound (SMILES): COc1ccc(C2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2C)cc1
InChIKey: IKFHBODSZAZPEZ-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 337.38, ALogP 3.21, HBA 4, HBD 1, PSA 66.84, QED 0.87
Compound (SMILES): O=C(O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1
InChIKey: OQXQBWVHJYAKHO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Sprague-Dawley albino rat ALR2 assessed as enzyme-mediated oxidation of NADPH using D,L-glyceraldehyde as substrate by spectrophotometric analysis
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 323.35, ALogP 2.1, HBA 3, HBD 1, PSA 74.68, QED 0.88
Compound (SMILES): CC(=O)Nc1ccc(OC(=O)c2cccs2)cc1
InChIKey: FGNYPSLGEUCLPH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 261.3, ALogP 2.93, HBA 4, HBD 1, PSA 55.4, QED 0.68
Compound (SMILES): COCCN(C(=O)c1cc(Cl)nc2ccccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: YTZTUJCZCBTBJQ-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 479.92, ALogP 2.66, HBA 7, HBD 2, PSA 123.31, QED 0.39
Compound (SMILES): CCN1CCN(c2ccc(N)cc2)CC1
InChIKey: KEPUOYACJXZYTQ-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 205.31, ALogP 1.41, HBA 3, HBD 1, PSA 32.5, QED 0.74
Compound (SMILES): COc1ccc2c(c1)SCCC2=O
InChIKey: BBUKQYAMHUQRTO-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 194.25, ALogP 2.37, HBA 3, HBD 0, PSA 26.3, QED 0.69
Compound (SMILES): Cc1ccc(P(=O)(CO)c2ccc(C)cc2)cc1
InChIKey: KLVYQZVFJKZTFS-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 260.27, ALogP 2.57, HBA 2, HBD 1, PSA 37.3, QED 0.86
Compound (SMILES): CCc1nc(NCc2ccc3c(c2)OCO3)c2oc3ccccc3c2n1.Cl
InChIKey: FRPVDTQNBRFGHT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 347.37, ALogP 4.28, HBA 6, HBD 1, PSA 69.41, QED 0.59
Compound (SMILES): COc1ccc2cc3cc(C(=O)Nc4ccc5c(c4)OCO5)oc3nc2c1
InChIKey: BTLNJDKWXGKLEZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 362.34, ALogP 3.97, HBA 6, HBD 1, PSA 82.82, QED 0.59
Compound (SMILES): CCCNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCCCCC3)cc21
InChIKey: HJJCBZFFWCFMGB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 409.51, ALogP 1.5, HBA 5, HBD 1, PSA 96.02, QED 0.77
Compound (SMILES): COc1ccc(NC(=O)COC(=O)Cc2c(F)cccc2Cl)cc1OC
InChIKey: SBLDIZFWXROAFA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 381.79, ALogP 3.22, HBA 5, HBD 1, PSA 73.86, QED 0.75
Compound (SMILES): COc1ccc(CCNCC2C(Oc3ccc(Cl)cc3)C(=O)N2c2ccccc2C)cc1OC.Cl
InChIKey: NHUWUJOIAOAMOS-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 480.99, ALogP 4.66, HBA 5, HBD 1, PSA 60.03, QED 0.34
Compound (SMILES): O=C(CSc1nc2ccccc2nc1N1CCOCC1)N1CCN(c2ccccc2)CC1
InChIKey: XYQLEAZNKQCIEQ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 449.58, ALogP 2.91, HBA 7, HBD 0, PSA 61.8, QED 0.56
Compound (SMILES): COc1cc(-c2noc(CCC(=O)Nc3cc(C)ccc3C)n2)cc(OC)c1OC
InChIKey: SIONKNBKZVXTJY-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 411.46, ALogP 3.95, HBA 7, HBD 1, PSA 95.71, QED 0.6
Compound (SMILES): CCC(Sc1nc(O)c(C#N)c(-c2cccc(OC)c2)n1)C(=O)Nc1nnc(C(C)C)s1
InChIKey: NHSQJMDBOPMJGM-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 470.58, ALogP 4.21, HBA 10, HBD 2, PSA 133.91, QED 0.37
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CCSc2ccc(C)cc2)CC1
InChIKey: FSXVUXYVZSTRLO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 336.46, ALogP 2.78, HBA 4, HBD 0, PSA 49.85, QED 0.78
Compound (SMILES): COc1cc(O)c(C(CC(=O)N2CCN(c3ccccc3)CC2)c2ccc3c(c2)OCO3)c(OC)c1
InChIKey: WULBKNFQGQKGNY-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 490.56, ALogP 4.01, HBA 7, HBD 1, PSA 80.7, QED 0.54
Compound (SMILES): OC(CSc1ccc(F)cc1)CN1CCN(c2ccccc2)CC1
InChIKey: UHHJMQRPTZJRPZ-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 346.47, ALogP 3.1, HBA 4, HBD 1, PSA 26.71, QED 0.81
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(=O)CCn2c(=O)c3cccn3c3cccnc32)CC1
InChIKey: QFFLEGJXKWLOLA-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 449.94, ALogP 3.35, HBA 6, HBD 0, PSA 62.85, QED 0.48
Compound (SMILES): Cc1cc(Cl)n2nc(C)c(-c3ccc(Cl)cc3)c2n1
InChIKey: AWBIGBCHZDKWET-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 292.17, ALogP 4.32, HBA 3, HBD 0, PSA 30.19, QED 0.63
Compound (SMILES): CC1(C)CC(=O)C=C(NCCc2ccc(S(N)(=O)=O)cc2)C1
InChIKey: ZKDVRSAAMDHYLE-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 322.43, ALogP 1.74, HBA 4, HBD 2, PSA 89.26, QED 0.86
Compound (SMILES): CS(=O)(=O)N1CCC(C(=O)NCCC2=CCCCC2)CC1
InChIKey: YBEINXGBJQQYPR-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 314.45, ALogP 1.66, HBA 3, HBD 1, PSA 66.48, QED 0.78
Compound (SMILES): CC(C)(C)C1(O)CC(C(F)(F)F)=NN1C(=O)CCc1ccccc1
InChIKey: NVSYXRSZSSDCGI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 342.36, ALogP 3.5, HBA 3, HBD 1, PSA 52.9, QED 0.91
Compound (SMILES): FC(F)(F)c1cccc(NC(S)=NCCN2CCOCC2)c1
InChIKey: YWYNEUZNFDDEAW-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 333.38, ALogP 2.74, HBA 3, HBD 2, PSA 36.86, QED 0.51
Compound (SMILES): COc1ccc(NC(=O)c2cccc(Cn3cc(Br)cn3)c2)cn1
InChIKey: XHKWLKSDMMSRIY-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 387.24, ALogP 3.35, HBA 5, HBD 1, PSA 69.04, QED 0.73
Compound (SMILES): O=c1oc2ccccc2n1CCn1c2ccccc2c2nc3ccccc3nc21
InChIKey: RRLBWNBOGSIOSL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 380.41, ALogP 4.35, HBA 6, HBD 0, PSA 65.85, QED 0.46
Compound (SMILES): Cn1c(COc2ccccc2)nnc1SCc1cc(O)nc2ccccc12
InChIKey: KPHWVLYOXLNXLB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 378.46, ALogP 3.94, HBA 7, HBD 1, PSA 73.06, QED 0.51
Compound (SMILES): CC1CCCC(NC(=O)Nc2cccs2)C1C
InChIKey: UULLWBFSNGHWLB-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 252.38, ALogP 3.69, HBA 2, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): O=C(C1CCN(Cc2ccc(Cl)cc2)CC1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: GEVANJBQYBIITO-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 488.08, ALogP 5.49, HBA 3, HBD 0, PSA 26.79, QED 0.46
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(NC(=O)c2ccc(Br)s2)ccc1C
InChIKey: MBRJIEUTTXTXEO-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 431.38, ALogP 4.1, HBA 4, HBD 1, PSA 66.48, QED 0.75
Compound (SMILES): COc1cc(CNCc2ccccn2)ccc1OCc1ccccc1Cl.Cl
InChIKey: WFSWDDKGTUBKKU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 368.86, ALogP 4.61, HBA 4, HBD 1, PSA 43.38, QED 0.63
Compound (SMILES): O=C(OCC(=O)N1CCN(c2ccccc2)CC1)c1nc(Cl)ccc1Cl
InChIKey: MPMWTSTVQRULMC-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 394.26, ALogP 2.89, HBA 5, HBD 0, PSA 62.74, QED 0.59
Compound (SMILES): O=C(CSc1cn(CC(=O)N2CCOCC2)c2ccccc12)N1CCOCC1
InChIKey: UYWPZMSIIKUCDG-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 403.5, ALogP 1.45, HBA 6, HBD 0, PSA 64.01, QED 0.71
Compound (SMILES): CN(C)C(=O)c1c(-c2ccccc2)oc2ccc(O)cc12
InChIKey: QZYYHSYJKIKPCM-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 281.31, ALogP 3.51, HBA 3, HBD 1, PSA 53.68, QED 0.78
Compound (SMILES): COc1ccc2c(c1OC)C(=O)N(c1ccc(NC(C)=O)cc1)C2
InChIKey: QAUAKSUMGRFCDI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 326.35, ALogP 2.82, HBA 4, HBD 1, PSA 67.87, QED 0.94