lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)CC(=O)N1CCN(C(=O)c2ccco2)CC1
InChIKey: BVRKQKATEGHFQQ-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 264.32, ALogP 1.61, HBA 3, HBD 0, PSA 53.76, QED 0.83
Compound (SMILES): Cc1ccc(C(=O)COC(=O)c2c(C)cc(=O)oc2C)cc1[N+](=O)[O-]
InChIKey: UBADWQUUVXVQHN-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 889.1 nM (pChEMBL 6.050000190734863)
Descriptors: MW 345.31, ALogP 2.51, HBA 7, HBD 0, PSA 116.72, QED 0.35
Compound (SMILES): O=C(Cc1cc(O)nc(O)n1)NCc1ccc(Cl)cc1
InChIKey: NVAVJMPQPXAMKX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 293.71, ALogP 1.4, HBA 5, HBD 3, PSA 95.34, QED 0.79
Compound (SMILES): Cc1nnc(NC(=O)CCCOc2ccccc2)s1
InChIKey: SIMMUQMQHVBTMD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 277.35, ALogP 2.64, HBA 5, HBD 1, PSA 64.11, QED 0.82
Compound (SMILES): CCN=C(NCC)SC1CC(=O)N(c2ccc(F)cc2)C1=O
InChIKey: ZBZIFBFGQSIRMA-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 323.39, ALogP 2.18, HBA 4, HBD 1, PSA 61.77, QED 0.52
Compound (SMILES): Cc1ccc(C)c2nc(O)c(C(c3nnnn3C(C)(C)C)N3CC=C(c4ccc(F)cc4)CC3)cc12
InChIKey: HGIYRZXALMDXGX-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 486.6, ALogP 5.32, HBA 7, HBD 1, PSA 79.96, QED 0.42
Compound (SMILES): O=C(NCCN1CCCCC1)Nc1ccccc1Cl
InChIKey: ZCVNOHDLFBBURJ-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 281.79, ALogP 2.95, HBA 2, HBD 2, PSA 44.37, QED 0.89
Compound (SMILES): C/C=C/C(=O)N1c2ccc(C)cc2C(C)=CC1(C)C
InChIKey: BNIYOKRWDLGTJC-VOTSOKGWSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 255.36, ALogP 4.1, HBA 1, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): O=C(CCN1CCCCC1)N=Nc1c(O)[nH]c2ccccc12
InChIKey: XIKNWFBGGMUHCM-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 300.36, ALogP 3.36, HBA 4, HBD 2, PSA 81.05, QED 0.85
Compound (SMILES): COc1ccc(-c2noc(COc3ccc(Cl)c(C)c3)n2)cc1
InChIKey: KZBRCQVQYZVOAM-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 330.77, ALogP 4.29, HBA 5, HBD 0, PSA 57.38, QED 0.7
Compound (SMILES): Cc1cc(OC(=O)c2c(Cl)cccc2Cl)nc(C)n1
InChIKey: OVGLOOWIWKGSPO-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 297.14, ALogP 3.62, HBA 4, HBD 0, PSA 52.08, QED 0.79
Compound (SMILES): CCOP(=O)(OCC)C(NC(=O)Nc1ccc(C)c(Cl)c1)c1ccccc1
InChIKey: MDBYYDHCBFOTMF-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 410.84, ALogP 5.73, HBA 4, HBD 2, PSA 76.66, QED 0.54
Compound (SMILES): COc1ccc(Br)cc1CNC(=O)C1CCN(S(=O)(=O)N2CCCC2)CC1
InChIKey: AMUBPDCGQPJIHQ-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 460.39, ALogP 2.13, HBA 4, HBD 1, PSA 78.95, QED 0.71
Compound (SMILES): CC1=NCC(C)c2c1[nH]c1ccccc21
InChIKey: YYCFDQPFRZCFDU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 198.27, ALogP 3.09, HBA 1, HBD 1, PSA 28.15, QED 0.67
Compound (SMILES): O=C(Nc1ccccc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: MFGAZEXFQHHYLA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 339.4, ALogP 2.77, HBA 4, HBD 1, PSA 54.04, QED 0.93
Compound (SMILES): O=C(Nc1ccc(Br)cc1F)c1ccc2c(c1)N(Cc1ccccc1)C(=O)C[S+]2[O-]
InChIKey: QFRJKQAEEMKJBF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 487.35, ALogP 4.49, HBA 3, HBD 1, PSA 72.47, QED 0.55
Compound (SMILES): COc1ccccc1NC(=O)C(C)NS(=O)(=O)c1ccccc1
InChIKey: CIUAYBIEAADSFC-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 334.4, ALogP 2, HBA 4, HBD 2, PSA 84.5, QED 0.85
Compound (SMILES): Cc1cc[n+](-c2[n-]c(=O)sc2C=NNC(=O)c2ccccc2O)cc1C
InChIKey: CFNMAVLTANNOAS-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 368.42, ALogP 1.43, HBA 5, HBD 2, PSA 96.74, QED 0.41
Compound (SMILES): COc1ccc(-c2nnc(S)n2-c2ccccc2C)cc1
InChIKey: MDWAVLNAZVXCPT-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 297.38, ALogP 3.54, HBA 5, HBD 1, PSA 39.94, QED 0.75
Compound (SMILES): CCCNS(=O)(=O)c1ccc(CCC(=O)N2CCN(c3ccc(OC)cc3)CC2)cc1
InChIKey: ICIJSHMTDYBRSB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 445.59, ALogP 2.66, HBA 5, HBD 1, PSA 78.95, QED 0.64
Compound (SMILES): COc1cccc(C(=O)NNC(=O)c2sccc2-n2cccc2)c1
InChIKey: ZOFJFMNGYUSWIJ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 341.39, ALogP 2.62, HBA 5, HBD 2, PSA 72.36, QED 0.72
Compound (SMILES): COc1ccc(N2CCN(Cc3nc4c(c(=O)n(C)c(=O)n4C)n3C(C)C(C)=O)CC2)cc1
InChIKey: MJUFUFCODGSLDB-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 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 454.53, ALogP 0.91, HBA 10, HBD 0, PSA 94.6, QED 0.55
Compound (SMILES): O=C(c1cccnc1)C1Cc2ccccc2C1=O
InChIKey: OIRQRFHZNILPAA-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 237.26, ALogP 2.32, HBA 3, HBD 0, PSA 47.03, QED 0.59
Compound (SMILES): Cc1ccc(SCC(=O)OCC(=O)NC2(C#N)CCCCC2)cc1
InChIKey: SZLGBYLPQVHDDV-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 346.45, ALogP 2.97, HBA 5, HBD 1, PSA 79.19, QED 0.63
Compound (SMILES): Cc1cc(-c2ccccc2)oc(=O)c1NC(=O)c1ccccc1
InChIKey: XJKPRMAJXXYFSL-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 305.33, ALogP 3.87, HBA 3, HBD 1, PSA 59.31, QED 0.8
Compound (SMILES): CCCN1CCN(C(=O)C2CCN(c3nnc(C)c4c(C)n(-c5ccc(C)cc5)nc34)CC2)CC1
InChIKey: LKHGXMLMGBKKAZ-UHFFFAOYSA-N
Target: Adenosylmethionine-8-amino-7-oxononanoate aminotransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ81
Assay: PubChem BioAssay. Mycobacterium tuberculosis BioA enzyme inhibitor Measured in Biochemical System Using Plate Reader - 2163-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  12340 nM (pChEMBL 4.908999919891357)
Descriptors: MW 475.64, ALogP 3.51, HBA 7, HBD 0, PSA 70.39, QED 0.56
Compound (SMILES): COc1ccc(N2CN=C3SCC(=O)N3C2)cc1
InChIKey: LCTOKHKDXBABBU-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 39506.8 nM (pChEMBL 4.400000095367432)
Descriptors: MW 263.32, ALogP 1.36, HBA 5, HBD 0, PSA 45.14, QED 0.81
Compound (SMILES): Cc1nc(CC(=O)N2CCN(c3cccc(C)c3C)CC2)cs1
InChIKey: KQMULBGVLFXRSC-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 329.47, ALogP 2.96, HBA 4, HBD 0, PSA 36.44, QED 0.87
Compound (SMILES): CCCCN1C(=O)NC(=O)C2(Cc3ccccc3N3CCOCC32)C1=O
InChIKey: UQOOJIZRRMHMDH-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 = 100 nM (pChEMBL 7)
Descriptors: MW 357.41, ALogP 1.31, HBA 5, HBD 1, PSA 78.95, QED 0.83
Compound (SMILES): COc1ccccc1N1CCN(CC(=O)Nc2cccc(F)c2)CC1
InChIKey: NNGCBYKACOXOTD-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 343.4, ALogP 2.6, HBA 4, HBD 1, PSA 44.81, QED 0.91
Compound (SMILES): CCNc1nc(NC(C)C)nc(OCCOC(=O)c2ccccc2)n1
InChIKey: SDGDIXYIFOEGKV-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 345.4, ALogP 2.36, HBA 8, HBD 2, PSA 98.26, QED 0.53
Compound (SMILES): CCSc1nnc(NC(=O)c2c(C)noc2C)s1
InChIKey: XKTYYPKEJKGTQX-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 284.37, ALogP 2.51, HBA 7, HBD 1, PSA 80.91, QED 0.69
Compound (SMILES): Cc1cc(C)c2c(N)c(C(=O)Nc3ccccc3F)sc2n1
InChIKey: KKIYVNFPEVHFBC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 315.37, ALogP 3.89, HBA 4, HBD 2, PSA 68.01, QED 0.75
Compound (SMILES): O=C(NC(=S)NCCSc1ccccc1)c1cccnc1
InChIKey: AYOSVLCQRFADEK-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 317.44, ALogP 2.48, HBA 4, HBD 2, PSA 54.02, QED 0.5
Compound (SMILES): O=C(OCc1cnc(Cl)s1)c1cccc(Cl)c1
InChIKey: PELFHXGDUZRKCG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 288.16, ALogP 3.81, HBA 4, HBD 0, PSA 39.19, QED 0.81
Compound (SMILES): COc1ccc(-c2[nH]ncc2N=Nc2cc(C)cc(C)c2)cc1
InChIKey: DDRFAYPMWRMIPL-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 306.37, ALogP 5.12, HBA 4, HBD 1, PSA 62.63, QED 0.68
Compound (SMILES): Cc1occc1-c1[nH]nc(-c2nc3ccccc3[nH]2)c1-c1ccccc1
InChIKey: YNZNYANLYGZNRT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 340.39, ALogP 5.19, HBA 3, HBD 2, PSA 70.5, QED 0.47
Compound (SMILES): Cl.Oc1ccccc1Nc1ncnc2c1oc1ccccc12
InChIKey: OJVBKOYXYYPQQC-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 277.28, ALogP 3.83, HBA 5, HBD 2, PSA 71.18, QED 0.54
Compound (SMILES): O=S(=O)(c1ccc2[nH]c(SCc3cccc(Cl)c3)nc2c1)N1CCOCC1
InChIKey: BBEBKAGLYIMBCE-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 423.95, ALogP 3.53, HBA 5, HBD 1, PSA 75.29, QED 0.64
Compound (SMILES): C=CCc1c(C)nc(S)c(C#N)c1C
InChIKey: DTAKRPFXUUWVDI-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 204.3, ALogP 2.59, HBA 3, HBD 1, PSA 36.68, QED 0.59
Compound (SMILES): Cc1ccc2c(c1)c(=O)c(Br)c(C)n2Cc1ccccc1
InChIKey: QUYVJXLLFZFCKX-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 342.24, ALogP 4.43, HBA 2, HBD 0, PSA 22, QED 0.68
Compound (SMILES): CCOC(=O)c1ccc(NC(=S)N2CCSC2c2ccc(Cl)cc2)cc1
InChIKey: RBWUSPJCTRYZMD-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 406.96, ALogP 4.96, HBA 4, HBD 1, PSA 41.57, QED 0.57
Compound (SMILES): Cc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3cccc4cccnc34)C2)cc1
InChIKey: XPNYESVXZIZBRY-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 409.51, ALogP 3.58, HBA 4, HBD 1, PSA 79.37, QED 0.71
Compound (SMILES): CCCS(=O)(=O)c1ccc(COC(=O)c2ccc(NC(C)=O)cc2)cc1
InChIKey: OHGZDKKIIPFJIW-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 375.45, ALogP 3.19, HBA 5, HBD 1, PSA 89.54, QED 0.75
Compound (SMILES): Cc1ccc(/C=C/C(=O)NC(=S)N2CCN(c3ccc(F)cc3)CC2)cc1
InChIKey: QWINBJKKDSKHOR-IZZDOVSWSA-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 383.49, ALogP 3.37, HBA 3, HBD 1, PSA 35.58, QED 0.65
Compound (SMILES): Cc1nn(-c2ccc(Cl)cc2)c(Cl)c1/C=C(\C#N)C(N)=O
InChIKey: ILDGQQZQVBDKDR-RMKNXTFCSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 321.17, ALogP 2.88, HBA 4, HBD 1, PSA 84.7, QED 0.7
Compound (SMILES): CCCCN=C(S)Nc1ccc(OC)nc1
InChIKey: HVVLNYAJPTYWAB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 239.34, ALogP 2.59, HBA 3, HBD 2, PSA 46.51, QED 0.36
Compound (SMILES): COc1cccc(CNC(=O)CC2C(=O)NCCN2Cc2ccoc2)c1OC
InChIKey: WEATYAOATRTUFF-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 387.44, ALogP 1.3, HBA 6, HBD 2, PSA 93.04, QED 0.71
Compound (SMILES): COc1cc(/C=C/C(=O)OCC(=O)NC(=O)NC(C)C)ccc1OCC#N
InChIKey: REKDZVPMPMRJAU-FNORWQNLSA-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 375.38, ALogP 1.39, HBA 7, HBD 2, PSA 126.75, QED 0.52
Compound (SMILES): Cc1ccc2nsnc2c1NC(=O)Cc1ccc(Cl)cc1
InChIKey: JRAVPLQYAXCMRQ-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 317.8, ALogP 3.83, HBA 4, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): COc1c(C)cc(C(=O)C2CCCN(C(=O)c3ccoc3)C2)cc1C
InChIKey: LGCSMEIUPGPKNJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 341.41, ALogP 3.64, HBA 4, HBD 0, PSA 59.75, QED 0.8
Compound (SMILES): COC(=O)c1ccc(CSc2ccc3nnc(-c4ccc(OC)cc4)n3n2)o1
InChIKey: ZJEZPISRXJFJMP-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 396.43, ALogP 3.47, HBA 9, HBD 0, PSA 91.75, QED 0.36
Compound (SMILES): CCCCn1c(=O)c(C(=O)NCc2ccncc2)c(O)c2ccccc21
InChIKey: MYZFVPBMHNPXQM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 351.41, ALogP 2.83, HBA 5, HBD 2, PSA 84.22, QED 0.72
Compound (SMILES): O=C1NC(=O)N(Cc2ccccc2)C(=O)/C1=C/NCCN1CCNCC1
InChIKey: FAUAAPWDYQHLEA-NTCAYCPXSA-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 357.41, ALogP -0.36, HBA 6, HBD 3, PSA 93.78, QED 0.37
Compound (SMILES): COc1ccc(C(O)C(CC(=O)NCCCOC(C)C)C(=O)NCCCOC(C)C)cc1OC
InChIKey: KBGCYRBGCUIPCS-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 482.62, ALogP 2.61, HBA 7, HBD 3, PSA 115.35, QED 0.29
Compound (SMILES): CCCCc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1
InChIKey: OPMPVIRDJLMLFW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 380.51, ALogP 2.04, HBA 4, HBD 0, PSA 66.92, QED 0.76
Compound (SMILES): Cc1ccc(C(=O)N2CCN(C)CC2)cc1S(=O)(=O)N1CCCCCC1
InChIKey: WWJBJOANKOQEPU-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 379.53, ALogP 1.95, HBA 4, HBD 0, PSA 60.93, QED 0.81
Compound (SMILES): CCCOc1ccc(C(=O)N2CCCc3ccccc32)cc1
InChIKey: LJAXEKPJRFAIDW-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 295.38, ALogP 4.07, HBA 2, HBD 0, PSA 29.54, QED 0.85
Compound (SMILES): Nc1ccc(C(=O)NC2CCSc3ccccc32)cc1[N+](=O)[O-]
InChIKey: MSCOHOHNDARBIF-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 12648.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 329.38, ALogP 3.14, HBA 5, HBD 2, PSA 98.26, QED 0.51
Compound (SMILES): CC(C)(C)OC(=O)NCCCCc1cn(CC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)nn1
InChIKey: QHUUEMNRBFCZSS-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 466.58, ALogP 2.2, HBA 8, HBD 1, PSA 118.89, QED 0.61
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CCn2c(=O)[nH]c3ccsc3c2=O)CC1
InChIKey: WBONBWCZIDQLCB-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 380.43, ALogP 0.44, HBA 7, HBD 1, PSA 104.71, QED 0.83
Compound (SMILES): O=C(COC(=O)C12CC3CC(CC(O)(C3)C1)C2)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: APVBTUVPAOHBOA-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 497.01, ALogP 2.05, HBA 6, HBD 1, PSA 104.22, QED 0.63
Compound (SMILES): Cc1ccc(O)c(NC(=O)c2onc(C)c2Cl)c1
InChIKey: NCFBEWUPTSGHKG-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 266.68, ALogP 2.9, HBA 4, HBD 2, PSA 75.36, QED 0.82
Compound (SMILES): CCc1nnc(SCC(=O)Nc2ccccc2Cl)nc1CC
InChIKey: BWTOEZWURLKNQL-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 336.85, ALogP 3.38, HBA 5, HBD 1, PSA 67.77, QED 0.82
Compound (SMILES): O=C(Oc1ccc(-c2cnc3ccccc3n2)cc1)c1cccc([N+](=O)[O-])c1
InChIKey: XDDLRLMPFMCLIV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 371.35, ALogP 4.42, HBA 6, HBD 0, PSA 95.22, QED 0.23
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1C1(C(=O)N(C)c3ccccc31)N(c1ccccc1)C(=O)N2
InChIKey: FXWIOBXRADACAE-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 435.49, ALogP 4.45, HBA 4, HBD 1, PSA 70.47, QED 0.51
Compound (SMILES): COc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1CCNC(C)=O
InChIKey: QVPXKAMGOGYCRZ-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 426.5, ALogP 2.27, HBA 7, HBD 2, PSA 102.32, QED 0.42
Compound (SMILES): Cc1cc(C)n2c(SCC(=O)Nc3ccc(F)cc3)nnc2n1
InChIKey: AJIZANUHLMQIBX-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 331.38, ALogP 2.61, HBA 6, HBD 1, PSA 72.18, QED 0.74
Compound (SMILES): O=C(COc1ccc2c3c(c(=O)oc2c1)CCCC3)NCc1ccccn1
InChIKey: OGXRKKXRRYILLB-UHFFFAOYSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inverse agonists of the Steroidogenic Factor 1 Nuclear Receptor (SF1; NR5A1). (Class of assay: confirmatory) 
Measurement: IC50  35869 nM (pChEMBL 4.445000171661377)
Descriptors: MW 364.4, ALogP 2.76, HBA 5, HBD 1, PSA 81.43, QED 0.7
Compound (SMILES): Cc1cccc(NC(=O)c2c(C)nc3ccccn23)n1
InChIKey: GZZPZBJLSKCJRU-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 266.3, ALogP 2.6, HBA 4, HBD 1, PSA 59.29, QED 0.78
Compound (SMILES): CCc1cc(C(=O)Nc2ccccc2)cs1
InChIKey: GDOJAAKQVXHYFN-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 231.32, ALogP 3.56, HBA 2, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): CCC(C)N1C(=O)CCC1C(=O)O
InChIKey: AZAFZSZKCMUKBI-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 185.22, ALogP 0.86, HBA 2, HBD 1, PSA 57.61, QED 0.71
Compound (SMILES): COc1ccc(NC(=O)CN2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1Cl
InChIKey: KBXATQMIVDZPHN-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 458.37, ALogP 2.95, HBA 5, HBD 1, PSA 78.95, QED 0.72
Compound (SMILES): CCCCCCC(=O)Nc1nnc(CC)s1
InChIKey: YCCHDSPQEKYNFA-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. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 241.36, ALogP 3.01, HBA 4, HBD 1, PSA 54.88, QED 0.75
Compound (SMILES): Oc1c(C(c2ccccc2Cl)N2CCCC2)ccc2cccnc12
InChIKey: AATWULBPEFPAGD-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 338.84, ALogP 4.78, HBA 3, HBD 1, PSA 36.36, QED 0.75
Compound (SMILES): COc1ccc(-n2c(C)cc(/C=C3/SC(=S)N(C)C3=O)c2C)cc1
InChIKey: FJROVLKCKKKBIH-MHWRWJLKSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 358.49, ALogP 3.93, HBA 5, HBD 0, PSA 34.47, QED 0.61
Compound (SMILES): CC(n1cnnn1)C12CC3CC(CC(C3)C1)C2
InChIKey: CJCYVXLTLSHMKV-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 232.33, ALogP 2.45, HBA 4, HBD 0, PSA 43.6, QED 0.79
Compound (SMILES): CCCCN1C(=N)C(CC)(CC)C(=O)NC1=O.Cl
InChIKey: LAICODVSXSXRDE-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 239.32, ALogP 2.12, HBA 3, HBD 2, PSA 73.26, QED 0.77
Compound (SMILES): COc1ccccc1-c1ccc(NC2CCCCC2)nn1
InChIKey: JOUUGXXLGXOFKS-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 283.38, ALogP 3.9, HBA 4, HBD 1, PSA 47.04, QED 0.92
Compound (SMILES): Cc1ccc(C)c(OCCn2ccnc2)c1
InChIKey: KNUNBYRXGBIQHS-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 216.28, ALogP 2.58, HBA 3, HBD 0, PSA 27.05, QED 0.79
Compound (SMILES): COc1cc(CNCCO)ccc1OCCc1ccccc1
InChIKey: MREZDALSKLHKNZ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 301.39, ALogP 2.4, HBA 4, HBD 2, PSA 50.72, QED 0.7
Compound (SMILES): CCOC(=O)c1oc2ccccc2c1NC(=O)c1ccc2c(c1)OCO2
InChIKey: PXEKJZIHLYTGRI-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 353.33, ALogP 3.59, HBA 6, HBD 1, PSA 87, QED 0.72
Compound (SMILES): CC(CCc1ccccc1)NC(=O)COC(=O)c1cccc2ccccc12
InChIKey: ZTXWZSHMHURHEL-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 361.44, ALogP 4.13, HBA 3, HBD 1, PSA 55.4, QED 0.64
Compound (SMILES): Fc1ccc2nc(Nc3nc4c(F)cc(F)cc4s3)sc2c1
InChIKey: JPNMIIZJTKDZJD-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 337.35, ALogP 5.07, HBA 5, HBD 1, PSA 37.81, QED 0.56
Compound (SMILES): Nc1nc(-c2ccc(F)cc2)cs1
InChIKey: WSOKJBHBMAGBIP-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 194.23, ALogP 2.53, HBA 3, HBD 1, PSA 38.91, QED 0.76
Compound (SMILES): Nc1nnc(CC(=O)N2CCCCC2)s1
InChIKey: DWRJZBRREMRGJX-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 226.3, ALogP 0.68, HBA 5, HBD 1, PSA 72.11, QED 0.8
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccccc1N1CCN(c2ccccc2)CC1
InChIKey: PDIUJNBESGBIDA-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 371.48, ALogP 4.19, HBA 3, HBD 1, PSA 35.58, QED 0.73
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)N=C(S)NC1c1cc([N+](=O)[O-])ccc1OC
InChIKey: JWFIHTIDURKPGM-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 413.46, ALogP 3.51, HBA 7, HBD 2, PSA 103.06, QED 0.33
Compound (SMILES): CC(c1ccon1)N(C)Cc1cn(Cc2ccccc2)nc1-c1ccc2c(c1)OCO2
InChIKey: HJPICJMHBDHMLH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 416.48, ALogP 4.51, HBA 7, HBD 0, PSA 65.55, QED 0.44
Compound (SMILES): Cc1ccccc1CCNC(=O)C1CC(O)CN1C(=O)Nc1ccccc1
InChIKey: OHHPSTXNAUDYCV-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 367.45, ALogP 2.32, HBA 3, HBD 3, PSA 81.67, QED 0.76