lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(OCCn2ccnc2)cc1
InChIKey: DIPAJZPYPXKOFG-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 218.26, ALogP 1.97, HBA 4, HBD 0, PSA 36.28, QED 0.77
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)Nc1ccc(F)cc1F
InChIKey: XXTXXGZRMQMADG-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 474.33, ALogP 2.67, HBA 4, HBD 1, PSA 69.72, QED 0.72
Compound (SMILES): CCC(C)(C)NC(=O)CN(Cc1ccc2c(c1)OCO2)C(=O)CCC(=O)Nc1ccccn1
InChIKey: BRORYMBJVUOZAW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 454.53, ALogP 2.86, HBA 6, HBD 2, PSA 109.86, QED 0.57
Compound (SMILES): CCN(CC)C(=O)c1ccc2c(c1)C1C=CCC1C(C(=O)O)N2
InChIKey: UQDAGNYDBCICLZ-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 314.39, ALogP 2.71, HBA 3, HBD 2, PSA 69.64, QED 0.84
Compound (SMILES): Cc1cc(Br)ccc1OCc1nc(-c2cccnc2)no1
InChIKey: LEBZTMQTAAZFJU-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 346.18, ALogP 3.78, HBA 5, HBD 0, PSA 61.04, QED 0.72
Compound (SMILES): CC(NC(=O)CSc1ncccn1)c1ccccc1
InChIKey: RAMXOWYQPCDTJW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 273.36, ALogP 2.45, HBA 4, HBD 1, PSA 54.88, QED 0.67
Compound (SMILES): Cc1sc2nc(CN3CCCC3)nc(N3CCN(S(=O)(=O)c4cccs4)CC3)c2c1C
InChIKey: DQZIYMDENDQVMZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 477.68, ALogP 3.48, HBA 8, HBD 0, PSA 69.64, QED 0.56
Compound (SMILES): O=C(Nc1cccc(NC(=O)c2nc[nH]n2)c1)c1cccc(Cl)c1
InChIKey: HJHAAJHYCCWUOM-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 341.76, ALogP 2.96, HBA 4, HBD 3, PSA 99.77, QED 0.68
Compound (SMILES): C=CCn1c(-c2cccs2)nc2ccccc21
InChIKey: BOIULSZITPGODO-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 240.33, ALogP 3.95, HBA 3, HBD 0, PSA 17.82, QED 0.63
Compound (SMILES): O=C(NCC(c1cccnc1)N1CCN(c2ccc(F)cc2)CC1)c1ccccc1
InChIKey: MRWCTSDYTYUYNU-UHFFFAOYSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 404.49, ALogP 3.51, HBA 4, HBD 1, PSA 48.47, QED 0.68
Compound (SMILES): CCCOC(=O)c1ccc(NC(=O)c2ccccc2OC)cc1
InChIKey: CMIKMZXUJWFRJW-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 313.35, ALogP 3.51, HBA 4, HBD 1, PSA 64.63, QED 0.83
Compound (SMILES): CCc1cc(=O)oc2cc(OCC(N)=O)c(Cl)cc12
InChIKey: LSMPBVAOTPDDLQ-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 281.69, ALogP 1.87, HBA 4, HBD 1, PSA 82.53, QED 0.87
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCSCCO)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: IUIVVSQUZWZUMA-XRCYRVQWSA-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 631.8, ALogP 4.02, HBA 8, HBD 1, PSA 101.31, QED 0.25
Compound (SMILES): COc1cc([N+](=O)[O-])ccc1NC(=O)NCc1ccco1
InChIKey: SFOIEIDFSBGYTH-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 291.26, ALogP 2.52, HBA 5, HBD 2, PSA 106.64, QED 0.65
Compound (SMILES): Cn1cc(C(=O)C(=O)N2CCc3ccccc32)c2ccccc21
InChIKey: AUEOENXYGUXLOS-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 304.35, ALogP 2.95, HBA 3, HBD 0, PSA 42.31, QED 0.54
Compound (SMILES): N#Cc1ncc(C(F)(F)F)cc1Sc1ccccc1N
InChIKey: RIYAVBCWDKJNNO-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 295.29, ALogP 3.71, HBA 4, HBD 1, PSA 62.7, QED 0.86
Compound (SMILES): O=C(c1ccco1)N1CCN(c2ncnc3c2oc2ccccc23)CC1
InChIKey: ILEDZYXJXOGIJS-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 348.36, ALogP 2.93, HBA 6, HBD 0, PSA 75.61, QED 0.55
Compound (SMILES): Cc1cc(NC(=O)c2cn(C3CCCCC3)c(=O)c3c2c2ccccc2n3C)no1
InChIKey: NEWJHSZFLJTXCP-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 404.47, ALogP 4.55, HBA 6, HBD 1, PSA 82.06, QED 0.54
Compound (SMILES): O=C(Nc1c(C(=O)N2CCOCC2)cnn1-c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIKey: GXSWLKAMHSUMPC-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  9360 nM (pChEMBL 5.0289998054504395)
Descriptors: MW 421.41, ALogP 2.51, HBA 7, HBD 1, PSA 119.6, QED 0.5
Compound (SMILES): N#CCc1c(C#N)c(N)nc(N2CCN(S(=O)(=O)c3ccccc3)CC2)c1C#N
InChIKey: UACUPGDFGUTYOY-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 407.46, ALogP 0.98, HBA 8, HBD 1, PSA 150.9, QED 0.79
Compound (SMILES): Cc1ccccc1-c1nc(-c2cccnc2)no1
InChIKey: CRTXHVXRSFHBOV-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 237.26, ALogP 3.11, HBA 4, HBD 0, PSA 51.81, QED 0.69
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(O)c(Sc3nc[nH]n3)c2)cc1
InChIKey: TZXFZUFEWIBFFR-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 8483 nM (pChEMBL 5.070000171661377)
Descriptors: MW 378.44, ALogP 2.47, HBA 7, HBD 3, PSA 117.2, QED 0.56
Compound (SMILES): COc1ccc(C(CCN2CCN(c3ccccc3)CC2)c2c(O)cc(OC)cc2OC)cc1
InChIKey: TWAJBMAJPYTONW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 462.59, ALogP 4.76, HBA 6, HBD 1, PSA 54.4, QED 0.49
Compound (SMILES): O=C(O)c1cc(-c2c[nH]c3ccccc23)nc2ccc3ccccc3c12
InChIKey: SZCPWPAPBYBWJH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 338.37, ALogP 5.23, HBA 2, HBD 2, PSA 65.98, QED 0.43
Compound (SMILES): CCCCCOC(=O)Cn1c(N2CCCCCC2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: IYEWZJQGAPOPBG-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 391.47, ALogP 1.54, HBA 8, HBD 1, PSA 102.22, QED 0.57
Compound (SMILES): COC(=O)Nc1ccc2ncn(C)c(=O)c2c1
InChIKey: QTBHYZQFHMWHJA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 233.23, ALogP 1.11, HBA 5, HBD 1, PSA 73.22, QED 0.8
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(CC#N)cc2)cc1
InChIKey: KBTXZCMFENOQGT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 302.36, ALogP 2.56, HBA 4, HBD 1, PSA 79.19, QED 0.92
Compound (SMILES): CC(=O)NC1C(Oc2ccc(C=O)cc2)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIKey: FVQYHIYFHAVCLA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 451.43, ALogP 0.53, HBA 10, HBD 1, PSA 143.53, QED 0.34
Compound (SMILES): Cc1cc2ncc(C(=O)Nc3ccsc3C(=O)O)c(C)n2n1
InChIKey: ICBQMUXQZBRNMY-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 316.34, ALogP 2.36, HBA 6, HBD 2, PSA 96.59, QED 0.77
Compound (SMILES): CCc1ccc(C2CC(=O)N(c3ccc(F)cc3)C3=C2C(=O)OC3)cc1
InChIKey: GSZNGZMXNPDEPC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 351.38, ALogP 3.72, HBA 3, HBD 0, PSA 46.61, QED 0.79
Compound (SMILES): Cc1cc2c(cc1C)N(C(=O)CN1C(=O)c3ccccc3C1=O)C(C)(C)c1ssc(=S)c1-2
InChIKey: HNUVVSFWZWKSPB-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 480.64, ALogP 5.7, HBA 6, HBD 0, PSA 57.69, QED 0.27
Compound (SMILES): O=C(CCN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S)Nc1cc([N+](=O)[O-])ccc1O
InChIKey: OMSAUNOCRSMHCC-SXGWCWSVSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 447.47, ALogP 3.67, HBA 7, HBD 2, PSA 112.78, QED 0.23
Compound (SMILES): CCSc1nc2ccccc2n1CC(=O)OC
InChIKey: TYUISHFDUBGVEE-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 250.32, ALogP 2.32, HBA 5, HBD 0, PSA 44.12, QED 0.62
Compound (SMILES): COc1ccc(Cn2nnnc2C(c2cc3cc(C)cc(C)c3nc2O)N2CCOCC2)cc1
InChIKey: PLAXJPOQMAQNTO-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 460.54, ALogP 3.02, HBA 9, HBD 1, PSA 98.42, QED 0.47
Compound (SMILES): O=C(CSc1nnnn1-c1ccccc1)Nc1nsc(-c2ccc(Cl)cc2)n1
InChIKey: XYCPVZWZTAVBMS-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 429.92, ALogP 3.57, HBA 9, HBD 1, PSA 98.48, QED 0.47
Compound (SMILES): COc1c(F)c(F)c(C(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)c(F)c1F
InChIKey: FLOVYJLTXSWHOB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 473.47, ALogP 4.83, HBA 4, HBD 1, PSA 44.81, QED 0.41
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCNc2ccccc2[N+](=O)[O-])cc1
InChIKey: FJDVVSHIVWWOJV-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 335.39, ALogP 2.29, HBA 5, HBD 2, PSA 101.34, QED 0.46
Compound (SMILES): CN(C(=O)C12CC3CC(CC(C3)C1)C2)C1(C)CCS(=O)(=O)C1
InChIKey: NLGRCHQSOJWHFY-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 325.47, ALogP 2.24, HBA 3, HBD 0, PSA 54.45, QED 0.78
Compound (SMILES): COCCCNc1nc2c(-c3cccc(C)c3)nnn2c2ccc(Cl)cc12
InChIKey: AYRFECWQSIULAS-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 381.87, ALogP 4.35, HBA 6, HBD 1, PSA 64.34, QED 0.5
Compound (SMILES): COc1ccc(-c2cc(C(=O)NCCc3ccccc3)no2)cc1OC
InChIKey: MRAQXOLTPPTXIF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 352.39, ALogP 3.33, HBA 5, HBD 1, PSA 73.59, QED 0.71
Compound (SMILES): COc1cc([N+](=O)[O-])ccc1N=C(S)N1CCOCC1
InChIKey: NZTUNGRLXGSAPE-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 297.34, ALogP 1.85, HBA 5, HBD 1, PSA 77.2, QED 0.3
Compound (SMILES): CCOc1ccc(NS(=O)(=O)c2ccc3c(c2)N(C(C)=O)CCO3)cc1
InChIKey: WEUIXWARKUAKKW-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 376.43, ALogP 2.63, HBA 5, HBD 1, PSA 84.94, QED 0.87
Compound (SMILES): CCCCn1nc2cc(C(=O)NC3CCc4ccccc43)ccc2c1OCC
InChIKey: ITZISJJTUNFAFL-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 377.49, ALogP 4.65, HBA 4, HBD 1, PSA 56.15, QED 0.65
Compound (SMILES): COc1ccc(OC)c2nc(O)c(CCN=C(S)NC(C)(C)C)cc12
InChIKey: UILSHBSKKFDJSH-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 363.48, ALogP 3.17, HBA 5, HBD 3, PSA 75.97, QED 0.43
Compound (SMILES): c1ccc2c(c1)nnn2-c1ncnc2sccc12
InChIKey: VCCRRNLDWBANDI-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 253.29, ALogP 2.43, HBA 6, HBD 0, PSA 56.49, QED 0.52
Compound (SMILES): NC(=O)Cn1c(=O)n(C2CCCCC2)c(=O)c2c3c(sc21)CCCCC3
InChIKey: MLODHRBXILJDLB-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 375.49, ALogP 2.48, HBA 6, HBD 1, PSA 87.09, QED 0.84
Compound (SMILES): CCOc1cccc(CNCCSc2nnnn2C)c1.Cl
InChIKey: ILIDWYCXSDDXFI-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 293.4, ALogP 1.49, HBA 7, HBD 1, PSA 64.86, QED 0.59
Compound (SMILES): COc1ccc(-c2ccc3oc(-c4ccc(OC)cc4)c(C#CCO)c3c2)cc1
InChIKey: ZBQBABMXASQMHH-UHFFFAOYSA-N
Target: COUP transcription factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24468
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify inhibitors of COUP-TFII (NR2F2).   (Class of assay: confirmatory) 
Measurement: IC50 = 3379 nM (pChEMBL 5.46999979019165)
Descriptors: MW 384.43, ALogP 5.13, HBA 4, HBD 1, PSA 51.83, QED 0.5
Compound (SMILES): CCOc1ccc(C(=O)Nc2cc(C)c3c(=O)oc4ccccc4c3n2)cc1
InChIKey: NGOSESDQPKFNNV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 374.4, ALogP 4.3, HBA 5, HBD 1, PSA 81.43, QED 0.43
Compound (SMILES): CSc1ccc(/C=C/C(=O)c2ccc(NC(=O)Cc3ccccc3)cc2)cc1
InChIKey: FRNHKJCFMZOCFF-CXUHLZMHSA-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 387.5, ALogP 5.49, HBA 3, HBD 1, PSA 46.17, QED 0.33
Compound (SMILES): CCc1nnc(NC(=O)CSc2nnc(-c3ccoc3C)n2-c2cccc(C)c2)s1
InChIKey: LXHMWYQPFJWMIS-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 440.55, ALogP 4.29, HBA 9, HBD 1, PSA 98.73, QED 0.43
Compound (SMILES): COc1ccc(-c2nc(CSCC(=O)NCCc3ccc(OC)c(OC)c3)c(C)o2)cc1
InChIKey: ZHJLHWJWWFOVBV-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 456.56, ALogP 4.27, HBA 7, HBD 1, PSA 82.82, QED 0.46
Compound (SMILES): COc1ccc(C(=O)/C=C/C(=O)N(CC(=O)NC2CCCCC2)Cc2ccccc2)c(O)c1
InChIKey: YYCNMRGMZROVGP-CCEZHUSRSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 450.54, ALogP 3.62, HBA 5, HBD 2, PSA 95.94, QED 0.45
Compound (SMILES): O=C(CSc1nc2c(c(=O)n1-c1ccc(Br)cc1)SCC2)Nc1nccs1
InChIKey: MNUIXYHEUSMZBB-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 629 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 481.42, ALogP 3.83, HBA 8, HBD 1, PSA 76.88, QED 0.44
Compound (SMILES): c1cc2c3c(cccc3c1)C(N1CCCCC1)=N2
InChIKey: INABJDDLWNMADL-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 236.32, ALogP 3.72, HBA 2, HBD 0, PSA 15.6, QED 0.68
Compound (SMILES): CCCCN(C(=S)NC(=O)c1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: ALVDZROPKNUFLY-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 451.55, ALogP 2.49, HBA 6, HBD 3, PSA 113.22, QED 0.48
Compound (SMILES): Cl.O=C(C(c1ccccc1)N1CCOCC1)N1CCOCC1
InChIKey: XJKHNQRWBNNLJF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 290.36, ALogP 0.92, HBA 4, HBD 0, PSA 42.01, QED 0.83
Compound (SMILES): CC(=O)c1ccc(NC(=O)CCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)cc1
InChIKey: VZRFSOCVTDNWAZ-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 435.43, ALogP 5.08, HBA 6, HBD 1, PSA 85.09, QED 0.32
Compound (SMILES): CCn1c(CCCc2nc3c(=O)n(C)c(=O)n(C)c3[nH]2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: TWYDPXDSCBJXQG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 428.45, ALogP -1.1, HBA 11, HBD 1, PSA 134.5, QED 0.43
Compound (SMILES): COC(=O)Cc1cc(O)nc(Nc2nc3ccccc3o2)n1
InChIKey: XEGSTCHAOIVDPY-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 300.27, ALogP 1.78, HBA 8, HBD 2, PSA 110.37, QED 0.7
Compound (SMILES): COc1ccc(C2Nc3ccccc3C(=O)N2c2ccc(Cl)cc2)cc1Cn1cc([N+](=O)[O-])cn1
InChIKey: ZNSBRMJPBHTYBL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 489.92, ALogP 5.27, HBA 7, HBD 1, PSA 102.53, QED 0.29
Compound (SMILES): Cn1ncc2c(N3CCN(c4ccc(Cl)c(Cl)c4)CC3)ncnc21
InChIKey: DARZMOVEAYAQSU-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 363.25, ALogP 3, HBA 6, HBD 0, PSA 50.08, QED 0.7
Compound (SMILES): COc1ccc(C(C#N)(CCC#N)CCC#N)cc1OC
InChIKey: FXXRVYJJWSQYJV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of LYP via a fluorescence intensity assay using pCAP substrate. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135]
Measurement: IC50 > 79400 nM (pChEMBL 4.099999904632568)
Descriptors: MW 283.33, ALogP 3.07, HBA 5, HBD 0, PSA 89.83, QED 0.77
Compound (SMILES): C=CCSc1nc(=O)c(CC)c(O)n1C(C)CC
InChIKey: SQYPMYMVOLHRPV-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for agonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule agonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2520, AID2580]
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 268.38, ALogP 2.76, HBA 5, HBD 1, PSA 55.12, QED 0.49
Compound (SMILES): Cc1ccc(CNCC(=O)Nc2ccc(N3CCOCC3)cc2)cc1.O=C(O)C(=O)O
InChIKey: WNKHZASARNJSIC-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 339.44, ALogP 2.56, HBA 4, HBD 2, PSA 53.6, QED 0.85
Compound (SMILES): Cc1sc(NC(=O)COc2ccccc2)c(C#N)c1C
InChIKey: MRQVSVXUXKJQNF-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 286.36, ALogP 3.25, HBA 4, HBD 1, PSA 62.12, QED 0.94
Compound (SMILES): CC(C)CC(c1nnnn1C(C)(C)C)N1CCN(C2CCCC2)CC1.Cl
InChIKey: HHWBFJAUFFHYSP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 348.54, ALogP 3.08, HBA 6, HBD 0, PSA 50.08, QED 0.82
Compound (SMILES): Fc1ccc(-c2csc(Nc3ccccn3)n2)cc1
InChIKey: STXSPDSVGOEMPM-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 271.32, ALogP 4.09, HBA 4, HBD 1, PSA 37.81, QED 0.78
Compound (SMILES): COc1ccc(/C=C2\SC(=O)N(CCC(=O)NC3CCS(=O)(=O)C3)C2=O)cc1
InChIKey: LWUMKYYQBJFAJS-GDNBJRDFSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 424.5, ALogP 1.42, HBA 7, HBD 1, PSA 109.85, QED 0.69
Compound (SMILES): CCc1ccc(CNC(=O)c2cc3c(C)nc4ccccc4c3o2)cc1
InChIKey: MGLIKLHKWCWRBW-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 344.41, ALogP 4.78, HBA 3, HBD 1, PSA 55.13, QED 0.58
Compound (SMILES): Cc1ccccc1Oc1ccc(Oc2ccccc2C)nn1
InChIKey: BTJVLJQJIFJTGX-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 292.34, ALogP 4.68, HBA 4, HBD 0, PSA 44.24, QED 0.7
Compound (SMILES): Nn1c(Cc2cccc3ccccc23)nnc1SCn1nnc2ccccc2c1=O
InChIKey: AQUTVKRVPVYJCH-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 415.48, ALogP 2.59, HBA 9, HBD 1, PSA 104.51, QED 0.35
Compound (SMILES): O=C(O)C1C2C=CC(C3CC23)C1C(=O)N1CCc2ccccc21
InChIKey: SAUZXUNTWRNGJU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 309.36, ALogP 2.34, HBA 2, HBD 1, PSA 57.61, QED 0.85
Compound (SMILES): CCOCC(=O)Nc1ccc(Br)c(C)c1
InChIKey: YYPLBXVYNXXHFL-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 272.14, ALogP 2.73, HBA 2, HBD 1, PSA 38.33, QED 0.91
Compound (SMILES): NC(=O)CSc1nc2ccccc2c(=O)n1CCc1ccccc1
InChIKey: DSBKZOHZAQDDGK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 339.42, ALogP 2.22, HBA 5, HBD 1, PSA 77.98, QED 0.55
Compound (SMILES): NC(=O)Cn1nc2sc3ccccc3n2c(=O)c1=O
InChIKey: IOEXWANRQUBTMA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 276.28, ALogP -0.44, HBA 7, HBD 1, PSA 99.46, QED 0.64
Compound (SMILES): CCC(C)NCCOCCOc1ccc(Cl)cc1Br.O=C(O)C(=O)O
InChIKey: HYESBCIXPZTBIH-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 350.68, ALogP 3.89, HBA 3, HBD 1, PSA 30.49, QED 0.69
Compound (SMILES): Fc1ccc(CN=C(S)NC2CCCCC2)cc1
InChIKey: PXAFFKGVHUUBFQ-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 266.38, ALogP 3.53, HBA 1, HBD 2, PSA 24.39, QED 0.49
Compound (SMILES): Cc1ccc2c(c1)N(CCCC(=O)NCCC1=CCCCC1)C(=O)CO2
InChIKey: KJVOGDHZMIRDOV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 356.47, ALogP 3.51, HBA 3, HBD 1, PSA 58.64, QED 0.76
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(COc3ccc4ccccc4c3)o2)n1
InChIKey: DREOZXXKKUNCOT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 358.4, ALogP 4.97, HBA 4, HBD 1, PSA 64.36, QED 0.55
Compound (SMILES): CCCCCCCCCCCCCCCCCCC#CCCCCCCCCCCC(=O)O
InChIKey: GPWRVGNUNVNJFJ-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 462.8, ALogP 10.63, HBA 1, HBD 1, PSA 37.3, QED 0.1
Compound (SMILES): Oc1ccc2ccccc2c1CN1CCOCC1
InChIKey: VNKDDFRRCCZWOU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 243.31, ALogP 2.38, HBA 3, HBD 1, PSA 32.7, QED 0.88
Compound (SMILES): O=C(CCCCCn1c(=O)[nH]c2ccsc2c1=O)NCc1ccc2c(c1)OCO2
InChIKey: QUUSERLLSNQWDK-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 415.47, ALogP 2.36, HBA 7, HBD 2, PSA 102.42, QED 0.55
Compound (SMILES): Nc1c(S(N)(=O)=O)cc(S(N)(=O)=O)cc1S(N)(=O)=O
InChIKey: JVSIPBVRSZVDHF-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 330.37, ALogP -2.79, HBA 7, HBD 4, PSA 206.5, QED 0.43
Compound (SMILES): CCc1cc2c(=O)n(Cc3ccco3)c(SCc3c(C)noc3C)nc2s1
InChIKey: YNXMUUVYVNXPMH-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 401.51, ALogP 4.56, HBA 8, HBD 0, PSA 74.06, QED 0.35
Compound (SMILES): O=c1cc(-c2ccco2)oc2ccc(Cl)cc12
InChIKey: ZZNRUAHIXRVREI-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 246.65, ALogP 3.71, HBA 3, HBD 0, PSA 43.35, QED 0.66
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)C1CCCN(S(=O)(=O)c2cccc3nonc23)C1
InChIKey: AFIRZEHAIHQWCB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 444.47, ALogP 1.67, HBA 8, HBD 1, PSA 123.86, QED 0.63
Compound (SMILES): COc1ccccc1Oc1coc2cc(OC(=O)N3CCOCC3)ccc2c1=O
InChIKey: SIAYVAJLWJRQMR-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 397.38, ALogP 3.42, HBA 7, HBD 0, PSA 87.44, QED 0.67
Compound (SMILES): O=C(Nc1ccccc1Cl)Oc1ccc2ccccc2c1
InChIKey: LYUFRAQTWAGHPW-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 297.74, ALogP 5.1, HBA 2, HBD 1, PSA 38.33, QED 0.71
Compound (SMILES): CC1CCN(C(=S)c2ccc(N(C)C)cc2)CC1
InChIKey: JFXJZFHPBYCODG-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 262.42, ALogP 3.16, HBA 2, HBD 0, PSA 6.48, QED 0.76
Compound (SMILES): COc1ccc(C(=N)NOC(=O)CCc2ccccc2)cc1
InChIKey: OMBPNTWRJCXSSD-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 298.34, ALogP 2.7, HBA 4, HBD 2, PSA 71.41, QED 0.51
Compound (SMILES): CC1=NCC[N@@+]1(CCc1ccccc1)Cc1ccccc1
InChIKey: DSCWRLBFIKKWFK-NRFANRHFSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 279.41, ALogP 3.68, HBA 1, HBD 0, PSA 12.36, QED 0.74