lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Oc1c2nc3cccc(Cl)c3c-2ncn1CCN1CCCCC1
InChIKey: GBFNEWBJMDOWAA-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 330.82, ALogP 3.38, HBA 5, HBD 1, PSA 54.18, QED 0.8
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)c3cccc(F)c3)c2)cc1
InChIKey: CZNICRWIDFOAHK-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 485.54, ALogP 3.72, HBA 6, HBD 2, PSA 96.97, QED 0.53
Compound (SMILES): CC(C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1
InChIKey: GZMLOYHLICCMMS-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Inhibition of NOD1 (unknown origin) expressed in HEK293T cells coexpressing NF-kappaB driven luciferase reporter gene by HTS primary assay
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 330.41, ALogP 1.97, HBA 6, HBD 1, PSA 72.68, QED 0.74
Compound (SMILES): COCC(C)NC(=O)COc1ccc(Cl)cc1Cl
InChIKey: MYHZAQCLPPSENP-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 292.16, ALogP 2.52, HBA 3, HBD 1, PSA 47.56, QED 0.88
Compound (SMILES): CN1CCc2c(sc3nc(SCC(=O)N4CCOCC4)nc(N)c23)C1
InChIKey: NASMNIPLZOKBRU-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 379.51, ALogP 1.21, HBA 8, HBD 1, PSA 84.58, QED 0.63
Compound (SMILES): CCn1cc(CN2CCCC(CO)(Cc3cccc(Cl)c3)C2)cn1
InChIKey: UNDIPWRDZWERNK-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  5956 nM (pChEMBL 5.224999904632568)
Descriptors: MW 347.89, ALogP 3.37, HBA 4, HBD 1, PSA 41.29, QED 0.87
Compound (SMILES): O=C(COC(=O)CSc1cccc2cccc(Cl)c12)Nc1ncc(C(F)(F)F)cc1Cl
InChIKey: ZLUKHFXKJHEXKR-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 489.3, ALogP 5.83, HBA 5, HBD 1, PSA 68.29, QED 0.35
Compound (SMILES): CCC(C(=O)N1CCN(C(=O)c2ccco2)CC1)n1sc2ccccc2c1=O
InChIKey: ONJZPBPIEZEMPK-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 399.47, ALogP 2.59, HBA 6, HBD 0, PSA 75.76, QED 0.68
Compound (SMILES): O=C(Nc1ccc(F)cc1)C(Sc1nc2ccccc2[nH]1)c1ccccc1
InChIKey: YHVRRYGTWFFDBM-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 377.44, ALogP 5.17, HBA 3, HBD 2, PSA 57.78, QED 0.47
Compound (SMILES): Cc1ccccc1OCC1Cn2c(nc3c2c(=O)n(C)c(=O)n3C)O1
InChIKey: STFMBVBYIKXZFI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 342.36, ALogP 0.58, HBA 8, HBD 0, PSA 80.28, QED 0.7
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)COc2ccc(C)cc2)n1
InChIKey: FETPHXGBGRJGDT-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 334.4, ALogP 2.57, HBA 6, HBD 1, PSA 77.52, QED 0.79
Compound (SMILES): O=C(CCN1C(=O)c2ccccc2C1=O)NCc1ccc(Cl)cc1
InChIKey: WJYDGFGYUKLCTR-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 342.78, ALogP 2.64, HBA 3, HBD 1, PSA 66.48, QED 0.85
Compound (SMILES): COc1cccc(C(=O)NC2CCNCC2)c1
InChIKey: RVNIFQHYLAWJDT-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 234.3, ALogP 1.18, HBA 3, HBD 2, PSA 50.36, QED 0.83
Compound (SMILES): CN1CCCN(C(=O)c2ccc(Cl)cc2)CC1
InChIKey: BFQKRFIDDKZRPI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 252.74, ALogP 2.12, HBA 2, HBD 0, PSA 23.55, QED 0.76
Compound (SMILES): Cc1cc(CC(C)C)n(-c2nc3ccccc3c(=O)n2OCC(=O)N(C)C)n1
InChIKey: LHFUFVAZFBYLBX-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 383.45, ALogP 1.61, HBA 7, HBD 0, PSA 82.25, QED 0.65
Compound (SMILES): Cc1cc(NC(=O)CCCn2nc([N+](=O)[O-])c(Cl)c2C)no1
InChIKey: KQPRMLLLPJUDGF-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 327.73, ALogP 2.47, HBA 7, HBD 1, PSA 116.09, QED 0.64
Compound (SMILES): COc1cc(CC(=O)Nc2ccc3nc(SC)sc3c2)cc(OC)c1OC
InChIKey: IVJGGNKWFYQDKZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 404.51, ALogP 4.23, HBA 7, HBD 1, PSA 69.68, QED 0.59
Compound (SMILES): CCn1c(=O)cc(SCC(=O)Nc2cccnc2)c2ccccc21
InChIKey: SMIZIHBUBFAXDO-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 339.42, ALogP 3.15, HBA 5, HBD 1, PSA 63.99, QED 0.73
Compound (SMILES): O=C1CSC(c2ccccc2)N1c1nc(-c2ccc(Cl)cc2Cl)cs1
InChIKey: VIMGAGWGFWKMRY-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 407.35, ALogP 5.9, HBA 4, HBD 0, PSA 33.2, QED 0.54
Compound (SMILES): O=P(CN1CCN(c2ccccc2)CC1)(N1CCCCC1)N1CCCCC1
InChIKey: SPNPUDLFYRXQNC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 390.51, ALogP 3.93, HBA 3, HBD 0, PSA 30.03, QED 0.71
Compound (SMILES): CC(=O)c1ccc(NC(=O)CSC2=C(C#N)C(c3ccco3)C3=C(O)CCCC3=N2)cc1
InChIKey: SCGHXNNURRYBTD-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 447.52, ALogP 5.12, HBA 7, HBD 2, PSA 115.69, QED 0.59
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)CSc1nc(N2CCCCC2)nc(N2CCCCC2)n1
InChIKey: VSMWQENTMWTEEM-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 477.03, ALogP 4.25, HBA 8, HBD 1, PSA 83.48, QED 0.59
Compound (SMILES): Cc1cccc2cc3c(NC(=O)CC(C)C)nn(C)c3nc12
InChIKey: REJRKCSRQCRUFX-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 296.37, ALogP 3.41, HBA 4, HBD 1, PSA 59.81, QED 0.81
Compound (SMILES): COc1ccc(C2N=C(Nc3ccc(C)cc3)Nc3nc(C)cc(=O)n32)cc1
InChIKey: URUMLZJNPIFBDQ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 375.43, ALogP 3.31, HBA 7, HBD 2, PSA 80.54, QED 0.73
Compound (SMILES): COc1cccc(C2CC(c3cccc(C)c3)n3ncnc3N2)c1
InChIKey: KASQGAAHSIKCDG-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 320.4, ALogP 3.74, HBA 5, HBD 1, PSA 51.97, QED 0.8
Compound (SMILES): CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)C1c1ccco1
InChIKey: FQYARLRFGYTLAP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 412.44, ALogP 2.58, HBA 7, HBD 1, PSA 92.45, QED 0.7
Compound (SMILES): CCCCNCC(=O)Nc1ccc(NC(=O)CNCCCC)cc1
InChIKey: YDDQHBPHUSUIJS-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 334.46, ALogP 2.34, HBA 4, HBD 4, PSA 82.26, QED 0.44
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(C(C)C(=O)Nc3ccccc3-c3ccccc3)CC2)cc1
InChIKey: PVPLCRVUVHOZDX-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID782]
Measurement: IC50  64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 463.6, ALogP 4, HBA 4, HBD 1, PSA 69.72, QED 0.6
Compound (SMILES): CCC(NC(=O)C1(C)CC1(Br)Br)c1ccc(C)cc1
InChIKey: OGPVDHDRBBDLNA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 389.13, ALogP 4.46, HBA 1, HBD 1, PSA 29.1, QED 0.76
Compound (SMILES): Cc1cccc(NC(=O)CSc2nnc(-c3cc(C)n(-c4ccccc4)c3C)o2)c1C
InChIKey: UHHKFMQDERZJFL-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 432.55, ALogP 5.49, HBA 6, HBD 1, PSA 72.95, QED 0.41
Compound (SMILES): CCNc1nc(NCC)nc(Nn2cnnc2)n1
InChIKey: ZQCIOOAXBOXUJK-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 249.28, ALogP 0.2, HBA 9, HBD 3, PSA 105.47, QED 0.67
Compound (SMILES): COc1cccc(OCc2nn[nH]n2)c1
InChIKey: QGUFXBCIOXWFTB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 206.21, ALogP 0.79, HBA 5, HBD 1, PSA 72.92, QED 0.8
Compound (SMILES): O=Cc1c(C(=O)O)n(Cc2ccc(Cl)cc2)c2ccccc12
InChIKey: SIWDNRSKMNOEEX-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 313.74, ALogP 3.85, HBA 3, HBD 1, PSA 59.3, QED 0.74
Compound (SMILES): Cl.O=C(CCN1CCc2ccccc21)c1ccc2c(c1)OCCO2
InChIKey: MUZJDOVXKXYPBV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 309.37, ALogP 3.09, HBA 4, HBD 0, PSA 38.77, QED 0.81
Compound (SMILES): Cc1cc(C(C)(C)C)oc1C(=O)NCCCNC(=O)c1oc(C(C)(C)C)cc1C
InChIKey: GMZKIIBEMYADPC-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.54, ALogP 4.63, HBA 4, HBD 2, PSA 84.48, QED 0.69
Compound (SMILES): O=C(Nc1ccc(NC(=O)C2CC2)cc1)c1cccs1
InChIKey: SXYRWQTWXXGOGD-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 286.36, ALogP 3.35, HBA 3, HBD 2, PSA 58.2, QED 0.91
Compound (SMILES): COc1cc2c(cc1OC)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)CC2
InChIKey: MBQONXJCNRJIAP-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 391.45, ALogP 2.22, HBA 6, HBD 0, PSA 74.3, QED 0.8
Compound (SMILES): Cc1ccc(CSCCNC(=O)c2ccccc2)cc1
InChIKey: NDNGBIYACWLZQZ-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 285.41, ALogP 3.66, HBA 2, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): O=C(NNc1ccccc1[N+](=O)[O-])Nc1ccc(F)cc1
InChIKey: BBVJTIPZFXLIEB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 290.25, ALogP 2.88, HBA 4, HBD 3, PSA 96.3, QED 0.6
Compound (SMILES): CN1C(=S)N(c2cccnc2)C(=O)/C1=C\c1ccc(N(C)C)cc1
InChIKey: KBCOQZNLIMYAJN-LFIBNONCSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 338.44, ALogP 2.75, HBA 4, HBD 0, PSA 39.68, QED 0.64
Compound (SMILES): Cc1ccc(-c2nnc(N3CCN(C(=O)c4cccs4)CC3)c3ccccc23)cc1
InChIKey: LQVHNXLRBUBETF-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 414.53, ALogP 4.63, HBA 5, HBD 0, PSA 49.33, QED 0.49
Compound (SMILES): C=CCn1c(SCC(=O)c2cc(C)n(CC3CCCO3)c2C)nc2sc(C)c(C)c2c1=O
InChIKey: XMFSJAJDMPINPD-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 471.65, ALogP 4.83, HBA 8, HBD 0, PSA 66.12, QED 0.2
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3c(c2)OCCO3)cc1
InChIKey: OXQURDRTSMICOG-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 269.3, ALogP 3.02, HBA 3, HBD 1, PSA 47.56, QED 0.91
Compound (SMILES): CCOC(=O)Cn1cncc1-c1ccc([N+](=O)[O-])cc1
InChIKey: FJORANAZWVMHEH-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 275.26, ALogP 2.02, HBA 6, HBD 0, PSA 87.26, QED 0.47
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccc(N(C)Cc3cccs3)nc2)CC1
InChIKey: LRJNRDVRFJJAKQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 366.51, ALogP 1.72, HBA 6, HBD 0, PSA 56.75, QED 0.81
Compound (SMILES): Cc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4ccccc4s3)c2)cc1
InChIKey: SDTSLUHRVPMDSS-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 403.53, ALogP 5.4, HBA 4, HBD 2, PSA 54.02, QED 0.45
Compound (SMILES): Cc1ccc(N/C=C/C(=O)c2ccccc2)cc1Br
InChIKey: YETRLJOTLVFVPW-MDZDMXLPSA-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 316.2, ALogP 4.57, HBA 2, HBD 1, PSA 29.1, QED 0.66
Compound (SMILES): COc1ccc(N(CCC(=O)O)S(=O)(=O)c2ccc(C)cc2C)cc1
InChIKey: MXODPTITDMYECG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 363.44, ALogP 2.98, HBA 4, HBD 1, PSA 83.91, QED 0.82
Compound (SMILES): Nc1[nH]cnc2nc(SCc3ccc(Cl)cc3Cl)nc1-2
InChIKey: CDLPNZNDVSGKOD-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 326.21, ALogP 3.49, HBA 5, HBD 2, PSA 80.48, QED 0.72
Compound (SMILES): C=CCNC(=O)CN1CCC(NC(=O)c2ccco2)CC1
InChIKey: CSIDNYFHVUTQMH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 291.35, ALogP 0.78, HBA 4, HBD 2, PSA 74.58, QED 0.76
Compound (SMILES): COc1cccc(OC)c1C(=O)Nc1cccc2c1CCCC2
InChIKey: NWFNQKJPJHWTSH-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 311.38, ALogP 3.83, HBA 3, HBD 1, PSA 47.56, QED 0.93
Compound (SMILES): CCOC(=O)N1CCc2c(sc3ncn(C)c(=O)c23)C1
InChIKey: XEUWCGJKJWBLBJ-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 293.35, ALogP 1.51, HBA 6, HBD 0, PSA 64.43, QED 0.8
Compound (SMILES): COc1ccccc1-n1cnc2sc(C)c(C)c2c1=O
InChIKey: MXCYQDAXUHCUFP-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 286.36, ALogP 3.07, HBA 5, HBD 0, PSA 44.12, QED 0.73
Compound (SMILES): O=C(NC(Cc1ccccc1)C(=O)Oc1ccc2c(C(F)(F)F)cc(=O)oc2c1)OCc1ccccc1
InChIKey: NXCNAOLXHVWXNB-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 511.45, ALogP 5.25, HBA 6, HBD 1, PSA 94.84, QED 0.21
Compound (SMILES): Cc1ccccc1Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-]
InChIKey: WAUCCUBJDULPST-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 377.42, ALogP 2.67, HBA 6, HBD 1, PSA 101.78, QED 0.63
Compound (SMILES): Cc1ccnc(SCCn2c(N3CCCCC3)nc3c2c(=O)n(C)c(=O)n3C)n1
InChIKey: UATWHGFIWIEQPA-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 415.52, ALogP 1.31, HBA 10, HBD 0, PSA 90.84, QED 0.46
Compound (SMILES): O=C(O)c1ccc(F)c(S(=O)(=O)Nc2ccccc2Cl)c1
InChIKey: MQULHZQYCUTCFZ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 329.74, ALogP 2.98, HBA 3, HBD 2, PSA 83.47, QED 0.9
Compound (SMILES): CCc1ccc(OCc2nnc(SCCN3CCOCC3)n2C)cc1.O=C(O)C(=O)O
InChIKey: XNYQBINPWIZGPX-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 362.5, ALogP 2.38, HBA 7, HBD 0, PSA 52.41, QED 0.67
Compound (SMILES): Cc1c(-c2ccc(F)cc2)nc(N)c(C#N)c1-c1cccs1
InChIKey: DTWSDCGPOXILFP-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 309.37, ALogP 4.38, HBA 4, HBD 1, PSA 62.7, QED 0.76
Compound (SMILES): Cc1[nH]nc2c1-c1nc3ccccc3nc1C(C)(C)C2
InChIKey: KIKPJKHJVSIAPJ-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 264.33, ALogP 3.16, HBA 3, HBD 1, PSA 54.46, QED 0.68
Compound (SMILES): COc1cc2c(cc1OC)CN(c1nc(-c3cccnc3)nc3ccccc13)CC2
InChIKey: QHPSLJAKKCZNLE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 398.47, ALogP 4.27, HBA 6, HBD 0, PSA 60.37, QED 0.51
Compound (SMILES): Cc1ccc(/C=C/C(=O)NC(=S)Nc2ccccc2C(=O)NC2CCCCC2)cc1
InChIKey: NJUGOTIEWHCALR-FOCLMDBBSA-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 421.57, ALogP 4.58, HBA 3, HBD 3, PSA 70.23, QED 0.49
Compound (SMILES): CCCCC(=O)N(CCOC)c1nnc(-c2ccccc2C)s1
InChIKey: NFWQCAHOUSYRPV-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 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 333.46, ALogP 3.68, HBA 5, HBD 0, PSA 55.32, QED 0.74
Compound (SMILES): COc1ccc(C(=O)CC(=O)c2ccccc2O)cc1
InChIKey: POADMRQYSLLTGQ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 270.28, ALogP 2.86, HBA 4, HBD 1, PSA 63.6, QED 0.67
Compound (SMILES): O=C(Cn1ccc2ccccc2c1=O)NCCC(=O)N1CCN(C2CCCCC2)CC1
InChIKey: ZLWFZDVNTKVCRS-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 424.55, ALogP 1.98, HBA 5, HBD 1, PSA 74.65, QED 0.77
Compound (SMILES): COc1ccc(CNC(=O)CCCc2ccccc2)cc1
InChIKey: SHDMHHKAGOMFRV-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 283.37, ALogP 3.33, HBA 2, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): CC(=O)CSc1ccc(C(=O)O)cn1
InChIKey: LRBIKSYRCFHKBN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 211.24, ALogP 1.46, HBA 4, HBD 1, PSA 67.26, QED 0.76
Compound (SMILES): Cc1ccc(S(=O)(=O)CCC(=O)OC(C)C(=O)c2c(C)[nH]c3ccccc23)cc1
InChIKey: PCFAEGLDXSKNBF-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 413.5, ALogP 3.76, HBA 5, HBD 1, PSA 93.3, QED 0.47
Compound (SMILES): CC1CCCCC1NC(=O)C1CCCN1S(=O)(=O)c1cccc2nsnc12
InChIKey: FAPAXAGLBKCCNA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 408.55, ALogP 2.54, HBA 6, HBD 1, PSA 92.26, QED 0.84
Compound (SMILES): COc1ccc2nc(O)c(CN(C(=O)c3ccco3)C3CCCCC3)cc2c1
InChIKey: IXCINVHJYGJTMJ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 380.44, ALogP 4.52, HBA 5, HBD 1, PSA 75.8, QED 0.7
Compound (SMILES): O=C(NC(CC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccccc1)c1ccccc1Cl
InChIKey: FKWBFMFHMPAYOM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 492.96, ALogP 4.46, HBA 5, HBD 1, PSA 95.79, QED 0.39
Compound (SMILES): CCOC(=O)c1cc(-c2csc(-c3cccc(Cl)c3)n2)on1
InChIKey: NMTHCTGLLLXDOK-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 334.78, ALogP 4.3, HBA 6, HBD 0, PSA 65.22, QED 0.67
Compound (SMILES): CCN(CC(=O)NCc1ccc(F)cc1)C(=O)C1CCN(C(=O)Nc2ccccc2)CC1
InChIKey: PJBYPBXQSYTBKW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 440.52, ALogP 3.23, HBA 3, HBD 2, PSA 81.75, QED 0.69
Compound (SMILES): Cn1cc(Br)c(C(=O)Nc2ccc3c(C(F)(F)F)cc(=O)oc3c2)n1
InChIKey: UJTAERHTDAESAP-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 416.15, ALogP 3.56, HBA 5, HBD 1, PSA 77.13, QED 0.65
Compound (SMILES): O=C(c1cccs1)N1CCC(N2CCN(c3ccccc3)CC2)CC1
InChIKey: LAOMZLZBSKUJDY-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 355.51, ALogP 3.17, HBA 4, HBD 0, PSA 26.79, QED 0.85
Compound (SMILES): CCCC(CCC)c1nc2cc[nH]cc-2n1.O=C(O)C(=O)O
InChIKey: XSXHFOMBCKCODK-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 217.32, ALogP 3.59, HBA 2, HBD 1, PSA 41.57, QED 0.83
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCO2)NCc1cn2cc(Cl)ccc2n1
InChIKey: GBBMKNHFCHTXSC-QHHAFSJGSA-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 355.78, ALogP 3.05, HBA 5, HBD 1, PSA 64.86, QED 0.73
Compound (SMILES): O=C(CCl)NC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: OBLFEICGDWLKQF-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: PUBCHEM_BIOASSAY: Fluorescence-based counterscreen for agonists of NPY-Y2: cell-based high-throughput dose response assay for agonists of NPY-Y1. (Class of assay: confirmatory) [Related pubchem assays: 1703 (Screening assay (CNGC inhibitors).), 1359 (Screening assay (NPY-Y2 potentiators or agonists).), 1304 (Screening assay (NPY-Y1 potentiators or agonists).), 1710 (Screening assay (NPY-Y2 agonists).), 1791 (Summary AID.)]
Measurement: EC50 > 35430 nM (pChEMBL 4.451000213623047)
Descriptors: MW 270.76, ALogP 2.02, HBA 2, HBD 2, PSA 58.2, QED 0.75
Compound (SMILES): CNS(=O)(=O)c1cccc(C(=O)Nc2cccc(Cl)c2)c1
InChIKey: MYVUCWFGZIKLDI-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 324.79, ALogP 2.5, HBA 3, HBD 2, PSA 75.27, QED 0.91
Compound (SMILES): Cc1ccc(OCC(=O)Nc2ccc3c(c2)CCC3)c([N+](=O)[O-])n1
InChIKey: NAZHGCLOMAESHM-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 327.34, ALogP 2.8, HBA 5, HBD 1, PSA 94.36, QED 0.67
Compound (SMILES): COC(=O)c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1
InChIKey: AVUUFNSOPHBNEB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 317.37, ALogP 2.22, HBA 4, HBD 0, PSA 63.68, QED 0.81
Compound (SMILES): Cc1ccc(OCCCCN2CCc3ccccc3C2)cc1.Cl
InChIKey: JBNPRLXZIBSOBP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 295.43, ALogP 4.21, HBA 2, HBD 0, PSA 12.47, QED 0.74
Compound (SMILES): O=C(COC(=O)C1CC1)c1c[nH]c2ccccc12
InChIKey: SXVZCFLGVBYPBB-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 243.26, ALogP 2.3, HBA 3, HBD 1, PSA 59.16, QED 0.66
Compound (SMILES): CCCCNC(=O)c1cc(-c2ccc3c(c2)OCO3)on1
InChIKey: WMANWKFTWQGQHL-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 288.3, ALogP 2.6, HBA 5, HBD 1, PSA 73.59, QED 0.86
Compound (SMILES): CCOc1c(OC)cc(C2C(C#N)=C(N)Oc3[nH]nc(-c4ccncc4)c32)cc1OC
InChIKey: OLIOTEYUEYBAEE-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 419.44, ALogP 3.11, HBA 8, HBD 2, PSA 128.3, QED 0.62
Compound (SMILES): Br.Nc1ccc(Nc2nc(-c3ccncc3)cs2)cc1
InChIKey: VMAYVHOFWBMQQR-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 268.35, ALogP 3.53, HBA 5, HBD 2, PSA 63.83, QED 0.71
Compound (SMILES): Cc1ccsc1C(=O)OCC(=O)c1cc(C)n(CC2CCCO2)c1C
InChIKey: UODDFWFUXUXYDW-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 361.46, ALogP 3.69, HBA 6, HBD 0, PSA 57.53, QED 0.58
Compound (SMILES): c1ccc(CNC2=NN=C(c3ccccc3)CS2)cc1
InChIKey: FFRGYUHOYHQMTA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 281.38, ALogP 3.28, HBA 4, HBD 1, PSA 36.75, QED 0.94
Compound (SMILES): O=C(CSc1nccc(O)n1)N1N=C2/C(=C/c3ccco3)CCCC2C1c1ccco1
InChIKey: ZWUWBGUOTKETDL-WYMLVPIESA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 436.49, ALogP 4.28, HBA 8, HBD 1, PSA 104.96, QED 0.47
Compound (SMILES): NC(=O)CC(NC(=O)c1ccccc1)c1ccc(N2CCC(Br)CC2)c([N+](=O)[O-])c1
InChIKey: VWCYSLCJFOUPSX-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 475.34, ALogP 3.31, HBA 5, HBD 2, PSA 118.57, QED 0.36
Compound (SMILES): CN1CCc2c(sc(NC(=O)c3cc4cc([N+](=O)[O-])ccc4s3)c2C(N)=O)C1.Cl
InChIKey: JQTWZTZSDQPAGP-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 416.48, ALogP 3.21, HBA 7, HBD 2, PSA 118.57, QED 0.5
Compound (SMILES): COc1ccc2c(c1)Sc1ccccc1N2CCN(C)C.O=C(O)C(=O)O
InChIKey: NVDMCNQFONOULT-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 300.43, ALogP 3.86, HBA 4, HBD 0, PSA 15.71, QED 0.85
Compound (SMILES): CCn1c(=O)c2cc(C(=O)NC(C)C)sc2c2ccccc21
InChIKey: XHZVBAADSRPXES-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 314.41, ALogP 3.37, HBA 4, HBD 1, PSA 51.1, QED 0.81