lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)c1nc2ccccc2c(=O)n1N1C(=O)c2ccccc2C1=O
InChIKey: COQWTOWKTSLJPH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 347.37, ALogP 2.63, HBA 5, HBD 0, PSA 72.27, QED 0.63
Compound (SMILES): CCCCN(CCCC)S(=O)(=O)c1ccc(SCC(=O)OCC)c([N+](=O)[O-])c1
InChIKey: IJOFFUDCGCRXGG-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 432.56, ALogP 3.84, HBA 7, HBD 0, PSA 106.82, QED 0.2
Compound (SMILES): C=C(C)C(=O)NC1=NN(c2ccccc2)C(=O)C1
InChIKey: MXLQAWXKAKUDHC-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 243.27, ALogP 1.43, HBA 3, HBD 1, PSA 61.77, QED 0.8
Compound (SMILES): Cc1ccc(OCC(=O)N(C)CC(=O)Nc2cccc(F)c2)cc1
InChIKey: JWJIQIOZYWOVQN-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 330.36, ALogP 2.61, HBA 3, HBD 1, PSA 58.64, QED 0.89
Compound (SMILES): O=c1c(F)cn(C2CCCO2)c(=O)n1Cc1c(F)cccc1Cl
InChIKey: SALKRGIQFMMYBW-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 342.73, ALogP 2.3, HBA 5, HBD 0, PSA 53.23, QED 0.86
Compound (SMILES): Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)c(C)n1C
InChIKey: SQNZSJFUVRJCCH-OQLLNIDSSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 402.25, ALogP 3.07, HBA 4, HBD 1, PSA 71.41, QED 0.62
Compound (SMILES): CCn1nnnc1-c1ccc(OC)c(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)c1
InChIKey: POVCEBPKDXFNBR-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 438.49, ALogP 0.82, HBA 9, HBD 2, PSA 159.16, QED 0.55
Compound (SMILES): O=C(Nc1ccccc1Cc1ccccc1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIKey: JFSXMANCTMBMHA-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 428.49, ALogP 4.04, HBA 4, HBD 1, PSA 67.87, QED 0.67
Compound (SMILES): OC(COc1ccc2cc(Br)ccc2c1)CN1CCN(c2ccccn2)CC1
InChIKey: PCIFWRAMGLSJHN-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 442.36, ALogP 3.56, HBA 5, HBD 1, PSA 48.83, QED 0.63
Compound (SMILES): Cc1ccc(C(=O)Nc2ncc(C)s2)o1
InChIKey: SXCQYWUKVPPLGS-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 222.27, ALogP 2.61, HBA 4, HBD 1, PSA 55.13, QED 0.85
Compound (SMILES): O=C(OCCN1C(=O)c2ccccc2C1=O)c1cc2ccccc2o1
InChIKey: UMYJOZGSKMXNIM-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 335.32, ALogP 2.89, HBA 5, HBD 0, PSA 76.82, QED 0.54
Compound (SMILES): CCc1nnc(NC(=O)c2cc(-c3ccco3)nc3ccccc23)s1
InChIKey: FLBICQWIIXGWJA-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 350.4, ALogP 4.16, HBA 6, HBD 1, PSA 80.91, QED 0.6
Compound (SMILES): CCN(CC)CC(C)CNC(=O)c1cc(-c2ccc(Br)s2)nc2ccccc12
InChIKey: FRPVPBSHRHWVRG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 460.44, ALogP 5.43, HBA 4, HBD 1, PSA 45.23, QED 0.49
Compound (SMILES): O=C(CCn1nc(-c2ccc(Cl)cc2)ccc1=O)NCCCN1CCCCCC1
InChIKey: QAZKSHYAVOKSNY-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 416.95, ALogP 3.34, HBA 5, HBD 1, PSA 67.23, QED 0.67
Compound (SMILES): COc1ccc(C2Nc3ccccc3C(=O)N2NS(=O)(=O)c2ccccc2)c(OC)c1
InChIKey: ZMHHVBOLMQTQOO-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 439.49, ALogP 3.16, HBA 6, HBD 2, PSA 96.97, QED 0.61
Compound (SMILES): O=C(NC1=C(NC2CCS(=O)(=O)C2)C(=O)c2ccccc2C1=O)c1ccccc1
InChIKey: XXPFGRVEANGYDQ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 410.45, ALogP 1.48, HBA 6, HBD 2, PSA 109.41, QED 0.79
Compound (SMILES): COc1ccccc1-n1c(-c2ccoc2)nc2ccccc2c1=O
InChIKey: KJJPGFFRWPPXFZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 318.33, ALogP 3.65, HBA 5, HBD 0, PSA 57.26, QED 0.58
Compound (SMILES): Cc1ccc(OCCOc2cccc(C=C3C(=O)NC(=O)NC3=O)c2)c(C)c1
InChIKey: FEPIIASJWAXRBK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 380.4, ALogP 2.51, HBA 5, HBD 2, PSA 93.73, QED 0.46
Compound (SMILES): Cc1nc(NC(=O)CN2CCC(O)(c3ccc(F)cc3)CC2)sc1C
InChIKey: MWOISAVEGKSDSR-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 363.46, ALogP 2.82, HBA 5, HBD 2, PSA 65.46, QED 0.88
Compound (SMILES): Cn1cc(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: QVDNSOPCRBXOHA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 401.41, ALogP 3.08, HBA 4, HBD 1, PSA 71.41, QED 0.86
Compound (SMILES): COc1ccc(NC(=O)c2ccccc2Sc2ccc(NC(C)=O)nc2)cc1
InChIKey: JKINMFTZKPYPNE-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 393.47, ALogP 4.45, HBA 5, HBD 2, PSA 80.32, QED 0.65
Compound (SMILES): CCc1ccc(N(C(=O)CCC(=O)Nc2cc(C)on2)C(C(=O)NC2CCCC2)c2ccco2)cc1
InChIKey: QZBLDOIKPYEGTA-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 492.58, ALogP 4.69, HBA 6, HBD 2, PSA 117.68, QED 0.42
Compound (SMILES): COc1ccc(-c2nc(NC(=O)Cn3ccc(C(F)(F)F)n3)sc2C)cc1
InChIKey: WURYWXUNXLSIOP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 396.39, ALogP 3.98, HBA 6, HBD 1, PSA 69.04, QED 0.71
Compound (SMILES): COc1ccccc1Nc1nn2c(=O)c3ccc(C(=O)NC(C)c4ccccc4)cc3nc2s1
InChIKey: MOOCHCSQLFYMRH-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 471.54, ALogP 4.55, HBA 8, HBD 2, PSA 97.62, QED 0.38
Compound (SMILES): O=C(C1CC1)N1N=C(c2ccccc2)CC1(O)C(F)(F)C(F)(F)F
InChIKey: GRWVIWNVRJBQPV-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 348.27, ALogP 2.92, HBA 3, HBD 1, PSA 52.9, QED 0.85
Compound (SMILES): O=C(NNc1cccc(Cl)n1)Nc1cccc(C(F)(F)F)c1
InChIKey: JXEUAKHEVBEMEH-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 330.7, ALogP 3.9, HBA 3, HBD 3, PSA 66.05, QED 0.59
Compound (SMILES): C=CC(=O)Nc1sc2c(c1C(N)=O)CCCC2
InChIKey: GXKNSJVGSMLSLT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 250.32, ALogP 1.85, HBA 3, HBD 2, PSA 72.19, QED 0.8
Compound (SMILES): CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CN1CCCC(C)C1
InChIKey: OHNSADGRVLKAAF-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 405.54, ALogP 2.99, HBA 6, HBD 1, PSA 63.27, QED 0.72
Compound (SMILES): O=C(NCc1ccc(C(F)(F)F)cc1)C1CC(c2c(Cl)cccc2Cl)=NO1
InChIKey: YMFZIYLIRUNWMX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 417.21, ALogP 4.82, HBA 3, HBD 1, PSA 50.69, QED 0.78
Compound (SMILES): CCC(C)c1ccc(OCCN2CCCC2)cc1
InChIKey: YSRMSTNSTBBILJ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 247.38, ALogP 3.67, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): Cc1ccc(OCCn2cc(C(=O)c3ccco3)c3ccccc32)cc1C
InChIKey: GSUYUPADCCNDRI-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 359.43, ALogP 5.16, HBA 4, HBD 0, PSA 44.37, QED 0.45
Compound (SMILES): CCCN1CCN(C(=O)Cn2ncc3ccccc32)CC1
InChIKey: FVVPJMQZGVOTEY-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 286.38, ALogP 1.59, HBA 4, HBD 0, PSA 41.37, QED 0.86
Compound (SMILES): CCC(C)Oc1nc(C)cc(C)c1S(=O)(=O)c1ccccc1C
InChIKey: CFJQVOPJMUWCBQ-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 333.45, ALogP 4.02, HBA 4, HBD 0, PSA 56.26, QED 0.83
Compound (SMILES): COc1cccc(OCCSc2nc3ccccc3n2CC(=O)N2CCCCC2)c1
InChIKey: GUUQTCDPVFPBCA-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 425.55, ALogP 4.23, HBA 6, HBD 0, PSA 56.59, QED 0.4
Compound (SMILES): CCn1c(CNC(=O)COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1ccccc1
InChIKey: CEASADYVJAFNOM-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 467.6, ALogP 3.85, HBA 7, HBD 2, PSA 98.14, QED 0.42
Compound (SMILES): CSc1ccccc1NC(=O)CN(C)CC(=O)Nc1ccc(Cl)cc1F
InChIKey: FIMPOSAGSQFYHT-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 395.89, ALogP 3.71, HBA 4, HBD 2, PSA 61.44, QED 0.7
Compound (SMILES): CCOc1ccc(CCNC(=O)COC(=O)/C=C/c2ccc(C)o2)cc1OCC
InChIKey: HNKZABJRKLATRC-PKNBQFBNSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 401.46, ALogP 3.3, HBA 6, HBD 1, PSA 87, QED 0.46
Compound (SMILES): O=C(O)c1ccc(-c2ccc(O)c(F)c2)cc1
InChIKey: WHAOIFHFUMILMM-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 232.21, ALogP 2.9, HBA 2, HBD 2, PSA 57.53, QED 0.84
Compound (SMILES): CN(C)c1ccc(-c2ccc3c(=O)c4ccccc4n(C)c3c2)cn1
InChIKey: OXVIHMCQIDBTHU-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 329.4, ALogP 3.82, HBA 4, HBD 0, PSA 38.13, QED 0.52
Compound (SMILES): COc1ccc(-n2c(=S)[nH]c3ncccc3c2=O)cc1
InChIKey: VOIJSXAJCHKTSO-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 285.33, ALogP 2.45, HBA 5, HBD 1, PSA 59.91, QED 0.73
Compound (SMILES): Clc1cccc(NC2=NN=C(c3ccc4c(c3)OCCO4)CS2)c1
InChIKey: CSAMKEFXMCEIOG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 359.84, ALogP 4.03, HBA 6, HBD 1, PSA 55.21, QED 0.88
Compound (SMILES): COc1ccc(NC(=O)Nc2nnc(-c3ccccc3F)s2)cc1
InChIKey: XOVAKUWEDWZNES-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 344.37, ALogP 4, HBA 5, HBD 2, PSA 76.14, QED 0.75
Compound (SMILES): COc1ccc2c(c1)NP(=S)(Oc1ccccc1)N2
InChIKey: JZASYFWAMSVHGM-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 292.3, ALogP 3.84, HBA 3, HBD 2, PSA 42.52, QED 0.84
Compound (SMILES): CCOC(=O)CS(=O)(=O)c1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1
InChIKey: YSZZSESTGDKXTF-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 392.33, ALogP 2.64, HBA 6, HBD 0, PSA 86.22, QED 0.44
Compound (SMILES): CCC(=O)N1CCCc2cc(S(=O)(=O)N3CCC(C(=O)Nc4ccccc4CC)CC3)ccc21
InChIKey: VOPNYWMYPJHBJD-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 483.63, ALogP 3.98, HBA 4, HBD 1, PSA 86.79, QED 0.67
Compound (SMILES): Cc1ccc2nc(-c3cccc(N)c3)oc2c1
InChIKey: XTJYRJYREVBTAR-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 224.26, ALogP 3.39, HBA 3, HBD 1, PSA 52.05, QED 0.64
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1CCN(C2CCCCCC2)CC1
InChIKey: RJBNYCKVNZUKBT-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 356.92, ALogP 3.37, HBA 3, HBD 0, PSA 40.62, QED 0.78
Compound (SMILES): O=C1NC(=S)N/C1=C\c1cccnc1
InChIKey: JXSHZRKKQXDPHT-DAXSKMNVSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 205.24, ALogP 0.43, HBA 3, HBD 2, PSA 54.02, QED 0.52
Compound (SMILES): CCc1cc2c(O)nc(-c3ccncc3)nc2s1
InChIKey: CQNHHXUEBNQNGZ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Cruzain. (Class of assay: confirmatory) [Related pubchem assays: 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (cruzain qHTS without detergent), 1478 (cruzain qHTS with detergent)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 257.32, ALogP 3.02, HBA 5, HBD 1, PSA 58.9, QED 0.77
Compound (SMILES): Cc1ccc(NC(=O)/C(=C\c2ccc3c(c2)OCO3)NC(=O)c2ccco2)cc1
InChIKey: FXGDIICPVXOYGR-GZTJUZNOSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 390.4, ALogP 3.73, HBA 5, HBD 2, PSA 89.8, QED 0.65
Compound (SMILES): CCCN(CCC)CC(O)Cn1cc(/C=C/C(=O)c2ccc(OCC)cc2)c2ccccc21
InChIKey: HCFKZLXAHFGJTC-DTQAZKPQSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 448.61, ALogP 5.42, HBA 5, HBD 1, PSA 54.7, QED 0.28
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nc(-n3nc(C(F)(F)F)cc3C)n2)cc1
InChIKey: DIENRGIVMMTXED-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 402.3, ALogP 4.68, HBA 5, HBD 0, PSA 52.83, QED 0.6
Compound (SMILES): Cc1cc(N2CCN(C(=O)c3ccco3)CC2)n2nc(C)c(-c3ccc(Cl)cc3)c2n1
InChIKey: DQDRDXVZQCBUOU-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 435.92, ALogP 4.22, HBA 6, HBD 0, PSA 66.88, QED 0.48
Compound (SMILES): CSCCC(NS(=O)(=O)/C=C/c1ccccc1)C(=O)N1CCC(C)CC1
InChIKey: XLCCEMHGZCXMFF-RVDMUPIBSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 396.58, ALogP 2.96, HBA 4, HBD 1, PSA 66.48, QED 0.73
Compound (SMILES): COc1ccccc1NC(=O)CN1CCN(CC(=O)Nc2ccc3c(c2)OCO3)CC1
InChIKey: RABGUJJEOUAMEV-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 426.47, ALogP 1.62, HBA 7, HBD 2, PSA 92.37, QED 0.7
Compound (SMILES): O=C(CN1CCCCCC1)Nc1ccccc1.O=C(O)C(=O)O
InChIKey: IYODQJUQPDPNBO-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 232.33, ALogP 2.5, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): CCC(=O)OC1CC(C)N(C(=O)c2ccccc2)c2ccc(C)cc21
InChIKey: NHMCUUWCWNYGQI-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 337.42, ALogP 4.43, HBA 3, HBD 0, PSA 46.61, QED 0.78
Compound (SMILES): Clc1cc(Br)ccc1OCCn1ccnc1
InChIKey: HCSGBTHDEVTXLS-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 301.57, ALogP 3.38, HBA 3, HBD 0, PSA 27.05, QED 0.87
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nnc2cc(C)c3ccccc3n12
InChIKey: KAPVEAWAULIGRY-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 511.63, ALogP 3.25, HBA 8, HBD 1, PSA 105.9, QED 0.4
Compound (SMILES): O=C(NCc1ccco1)c1ccc(NC(=O)C2COc3ccccc3O2)cc1
InChIKey: YBVSKAXIDLPZGL-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 378.38, ALogP 2.99, HBA 5, HBD 2, PSA 89.8, QED 0.71
Compound (SMILES): COc1ccc2nc3oc(C(=O)N4CCCCC4)cc3cc2c1
InChIKey: NBVIJZCSUHGJCK-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 310.35, ALogP 3.62, HBA 4, HBD 0, PSA 55.57, QED 0.73
Compound (SMILES): O=C(O)Cc1csc(-c2cccc(F)c2)n1
InChIKey: UCYWUSDJNCOTDP-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 237.25, ALogP 2.58, HBA 3, HBD 1, PSA 50.19, QED 0.89
Compound (SMILES): Cc1ccccc1-c1cc(-c2ccccc2O)on1
InChIKey: YKNHGENBUSXLPZ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 251.29, ALogP 4.02, HBA 3, HBD 1, PSA 46.26, QED 0.75
Compound (SMILES): CC(C)NC(=O)NC(=O)CSc1ncc(C(F)(F)F)cc1Cl
InChIKey: LKIAJFDALACJMG-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 355.77, ALogP 3.08, HBA 4, HBD 2, PSA 71.09, QED 0.81
Compound (SMILES): COc1ccc(-c2nc3c4ccccc4ccn3c2CN2CCCCC2)cc1OC.Cl
InChIKey: HREWVOOPVKNMLJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 401.51, ALogP 5.16, HBA 5, HBD 0, PSA 39, QED 0.46
Compound (SMILES): O=C(OCC1CCCCC1)c1nn(-c2ccccc2)c(=O)c2ccccc12
InChIKey: FHUUEHKCXQFXKI-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Late stage counterscreen results from the probe development effort to identify STAT1 inhibitors: luminescence-based cell-based dose response assay for STAT3 inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 920 (Primary screen (STAT1, 1X%INH)), 1310 (Counterscreen (STAT3, 3X%INH)), 1263 (Confirmation screen (STAT1, 3X%INH)), 862 (Primary screen (STAT3, 1X%INH)), 1303 (Counterscreen (NF-kappaB, 3X%INH)), 1803 (Summary (STAT1 inhibitors)), 1411 (Dose Response counterscreen (STAT1, 3XIC50)), 1396 (Dose Response (STAT3, 3XIC50))]
Measurement: IC50 > 55690 nM (pChEMBL 4.254000186920166)
Descriptors: MW 362.43, ALogP 4.12, HBA 5, HBD 0, PSA 61.19, QED 0.66
Compound (SMILES): Cc1cccc(C(=O)N2CCC(Cc3ccccc3)CC2)c1[N+](=O)[O-]
InChIKey: KZOCPBJTCCQSNV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 338.41, ALogP 4, HBA 3, HBD 0, PSA 63.45, QED 0.63
Compound (SMILES): Oc1ccc(NC(=S)N=Nc2c(O)[nH]c3ccccc23)cc1
InChIKey: ZDYVBANLKXRHDJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 312.35, ALogP 4.06, HBA 4, HBD 4, PSA 93, QED 0.33
Compound (SMILES): O=[N+]([O-])c1ccc2[nH]c(O)c(N=NC(S)=Nc3cccnc3)c2c1
InChIKey: XOUABXCGDZWGCY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 342.34, ALogP 3.88, HBA 6, HBD 3, PSA 129.13, QED 0.17
Compound (SMILES): CCOc1ccc(-c2cnc(NCc3cccc4ccccc34)n2CCOC)cc1.O=C(O)C(=O)O
InChIKey: BJTQRISAYOTFSM-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 401.51, ALogP 5.36, HBA 5, HBD 1, PSA 48.31, QED 0.41
Compound (SMILES): COc1cc(/C=C/C(=O)Nc2ccc3[nH]c(O)nc3c2)cc(OC)c1OC
InChIKey: MSGNRVWSVBWBTJ-QPJJXVBHSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 369.38, ALogP 2.95, HBA 6, HBD 3, PSA 105.7, QED 0.58
Compound (SMILES): Cc1ccccc1Nc1c(-c2ccco2)nc2c(C)cccn12
InChIKey: NOZUYKHBEZEYRP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 303.37, ALogP 4.95, HBA 4, HBD 1, PSA 42.47, QED 0.58
Compound (SMILES): CC(C)Cc1cc(C(=O)NCc2cccs2)no1
InChIKey: RBXZNJFWQCCNPM-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 264.35, ALogP 2.86, HBA 4, HBD 1, PSA 55.13, QED 0.9
Compound (SMILES): COc1ccc2oc(=O)c(C(=O)Nc3cccc(C(=O)O)c3)cc2c1
InChIKey: RYZNKSQDEIFVJI-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 339.3, ALogP 2.75, HBA 5, HBD 2, PSA 105.84, QED 0.71
Compound (SMILES): CCOC(=O)c1[nH]c(C)c(C(=O)Nc2ccc(C)c(Cl)c2)c1C
InChIKey: HWWPQBFGNSXFEK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 334.8, ALogP 4.02, HBA 3, HBD 2, PSA 71.19, QED 0.83
Compound (SMILES): CCSc1nnc(NC(=O)c2csc3c2CCC(C)C3)s1
InChIKey: VNPMBHGRMJRUQR-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 339.51, ALogP 4.09, HBA 6, HBD 1, PSA 54.88, QED 0.67
Compound (SMILES): Cc1ccc(C)c(NC(S)=NC(C)C(c2cccs2)N2CCOCC2)c1
InChIKey: BYQUCLIJNMMBOX-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 389.59, ALogP 4.52, HBA 4, HBD 2, PSA 36.86, QED 0.45
Compound (SMILES): Cc1ccc(-c2nc3cc(N)ccc3o2)cc1
InChIKey: HSZLOKDLSZAZCH-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 224.26, ALogP 3.39, HBA 3, HBD 1, PSA 52.05, QED 0.64
Compound (SMILES): CC1=NN(C(=O)Cc2ccccc2)C(O)(c2cccnc2)C1
InChIKey: BNYMYTOVTKMCRP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 295.34, ALogP 2.08, HBA 4, HBD 1, PSA 65.79, QED 0.94
Compound (SMILES): O=C(C(Cc1ccccc1)n1cccc1)N1CCN(c2ccccc2)CC1
InChIKey: PTFSUXVKZSSTSF-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 359.47, ALogP 3.62, HBA 3, HBD 0, PSA 28.48, QED 0.7
Compound (SMILES): C=C1CCC2C(CC2(C)C)C(=C)CC/C1=N/O
InChIKey: LAVOESILOACOFW-PEZBUJJGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 233.35, ALogP 4.17, HBA 2, HBD 1, PSA 32.59, QED 0.38
Compound (SMILES): CCCCCCOc1cccc(N)c1
InChIKey: NFUUFPNUOVKOIG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 193.29, ALogP 3.23, HBA 2, HBD 1, PSA 35.25, QED 0.56
Compound (SMILES): CC(C)Cc1nnc(NC(=O)CSc2ccccn2)s1
InChIKey: XJZQDZYAGFRMCU-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 308.43, ALogP 2.86, HBA 6, HBD 1, PSA 67.77, QED 0.83
Compound (SMILES): COc1cc(NC(=O)CCCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)cc(OC)c1OC
InChIKey: UMEQXSRSAYNVDT-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 497.5, ALogP 5.29, HBA 8, HBD 1, PSA 95.71, QED 0.23
Compound (SMILES): COc1ccc(COCCN2CCN(S(=O)(=O)c3ccccc3)CCC2=O)cc1
InChIKey: RBUDSASOKLVSRQ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 418.52, ALogP 2.13, HBA 5, HBD 0, PSA 76.15, QED 0.61
Compound (SMILES): CCCCc1ccc(-c2nc(-c3ccncc3)no2)cc1
InChIKey: MEQOREMWRDVZNO-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 279.34, ALogP 4.14, HBA 4, HBD 0, PSA 51.81, QED 0.7
Compound (SMILES): O=C(CSc1nc2ccccc2[nH]1)Nc1ccc(F)cc1
InChIKey: IOEMSSUZVXQHBV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 301.35, ALogP 3.43, HBA 3, HBD 2, PSA 57.78, QED 0.73
Compound (SMILES): COC(=O)c1cnn(-c2nc3c(C)cccc3s2)c1C
InChIKey: JFAGOPWCRXBSAO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 287.34, ALogP 2.89, HBA 6, HBD 0, PSA 57.01, QED 0.68
Compound (SMILES): O=C(CN1CCCCC1)N1N=C(c2cccs2)CC1c1cccs1
InChIKey: WBABMEMZBVHFSC-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 359.52, ALogP 3.97, HBA 5, HBD 0, PSA 35.91, QED 0.83
Compound (SMILES): CCOCCN1CCN(c2c(CC)c(C)nc3cc(-c4cc(OC)cc(OC)c4)nn23)CC1
InChIKey: STAITCCRXGTZFI-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 453.59, ALogP 3.44, HBA 8, HBD 0, PSA 64.36, QED 0.46