lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(OCCC)c(OCC)c1)n2C
InChIKey: FXMZUPGMZXZSSE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 400.48, ALogP 3.08, HBA 7, HBD 1, PSA 91.14, QED 0.6
Compound (SMILES): Oc1n[nH]c(CSCc2ccccc2Cl)n1
InChIKey: MEFZAXYMRZUVIO-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 = 100 nM (pChEMBL 7)
Descriptors: MW 255.73, ALogP 2.6, HBA 4, HBD 2, PSA 61.8, QED 0.88
Compound (SMILES): Cc1ccc(Cl)cc1NC(=O)c1ccccc1OCC(=O)Nc1ccc(Cl)cc1
InChIKey: MRADSGVWSVHQTG-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 429.3, ALogP 5.57, HBA 3, HBD 2, PSA 67.43, QED 0.54
Compound (SMILES): COc1ccc(CNc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: AANJTRKLHIXTQA-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 292.36, ALogP 1.95, HBA 4, HBD 2, PSA 81.42, QED 0.88
Compound (SMILES): O=C(NCC(Cl)c1ccc2ccccc2c1)c1c(F)cccc1F
InChIKey: DFDAPFNXJKHUJH-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 345.78, ALogP 4.83, HBA 1, HBD 1, PSA 29.1, QED 0.67
Compound (SMILES): Cc1nc(N)sc1N=Nc1ccc(F)cc1
InChIKey: PLBNVKTUTHWYFA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 236.28, ALogP 3.59, HBA 5, HBD 1, PSA 63.63, QED 0.81
Compound (SMILES): Br.CCCCN1C2=NCCCN2c2cc(C)c(C)cc21
InChIKey: JMJQLGKMRHMWFL-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 257.38, ALogP 3.49, HBA 3, HBD 0, PSA 18.84, QED 0.83
Compound (SMILES): CCc1oc2ccccc2c1C(=O)CCN1CCCCC1.Cl
InChIKey: RMWHLDJPEVHXRW-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 285.39, ALogP 4.05, HBA 3, HBD 0, PSA 33.45, QED 0.78
Compound (SMILES): Cc1cc(C(=O)Nc2ccccc2)oc1C
InChIKey: ZGYSABSRHJSJSI-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 215.25, ALogP 3.15, HBA 2, HBD 1, PSA 42.24, QED 0.84
Compound (SMILES): O=C(c1ccccc1)c1cc(F)c(N2CCOCC2)cc1Cl
InChIKey: JWVGZWYRHFEXPI-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 319.76, ALogP 3.55, HBA 3, HBD 0, PSA 29.54, QED 0.81
Compound (SMILES): N#Cc1ccccc1S(=O)(=O)N1CCN(CC(O)COc2ccccc2F)CC1.O=C(O)C(=O)O
InChIKey: OFXLEJYCZVTKSS-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 419.48, ALogP 1.44, HBA 6, HBD 1, PSA 93.87, QED 0.73
Compound (SMILES): CCOc1cc(-n2cnnn2)c(OCC)cc1NC(=O)c1cnccn1
InChIKey: KELIMBSNWJDVEH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 355.36, ALogP 1.5, HBA 9, HBD 1, PSA 116.94, QED 0.68
Compound (SMILES): O=C(Cn1c(=O)n(Cc2ccco2)c(=O)c2c3c(sc21)CCCCC3)c1ccccc1
InChIKey: CMTAUNRFFDJZMI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 434.52, ALogP 4.02, HBA 7, HBD 0, PSA 74.21, QED 0.35
Compound (SMILES): CCOC(=O)C1C(C)N=C2SCC(=O)N2C1c1cccc(Br)c1
InChIKey: KOQBSUWXFIYNDJ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 397.29, ALogP 3, HBA 5, HBD 0, PSA 58.97, QED 0.74
Compound (SMILES): Cc1nc2sc(C(c3cccs3)N3CCN(c4cccc(Cl)c4)CC3)c(O)n2n1
InChIKey: VNAVKZPCFIEARQ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 446, ALogP 4.43, HBA 8, HBD 1, PSA 56.9, QED 0.5
Compound (SMILES): NC(=O)c1c(NC(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)sc2c1CCC2
InChIKey: VEPWHQDRLWUPCW-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 412.43, ALogP 1.38, HBA 7, HBD 3, PSA 144.38, QED 0.58
Compound (SMILES): O=C1CC(N2CC=C(c3ccccc3)CC2)C(=O)N1c1ccc(F)cc1
InChIKey: VWTOSXUXBGBNHP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 350.39, ALogP 3.25, HBA 3, HBD 0, PSA 40.62, QED 0.8
Compound (SMILES): CSC1=N/C(=C/c2cccnc2)C(=O)N1Cc1ccc(Cl)cc1
InChIKey: AMZUCKSNNVOOGV-OQLLNIDSSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 343.84, ALogP 3.84, HBA 4, HBD 0, PSA 45.56, QED 0.8
Compound (SMILES): O=C(CCNc1ccc(F)cc1)c1cc2ccccc2o1
InChIKey: VYAUSVPDONRWSP-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 283.3, ALogP 4.26, HBA 3, HBD 1, PSA 42.24, QED 0.71
Compound (SMILES): c1ccc(C2=Nc3ccccc3SC2c2nc3ccccc3[nH]2)cc1
InChIKey: JIHQIRFYNAQVNT-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 341.44, ALogP 5.53, HBA 3, HBD 1, PSA 41.04, QED 0.52
Compound (SMILES): COc1ccccc1-n1c(SCC(=O)NC2CCS(=O)(=O)C2)nc2cc([N+](=O)[O-])ccc21
InChIKey: ANLMQKNKWWBVQB-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 476.54, ALogP 2.34, HBA 9, HBD 1, PSA 133.43, QED 0.31
Compound (SMILES): O=C(NC1CCCC1)C(NS(=O)(=O)c1cccc2nsnc12)c1ccccc1
InChIKey: VBSHFCSMXKLJAB-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 416.53, ALogP 2.77, HBA 6, HBD 2, PSA 101.05, QED 0.64
Compound (SMILES): Cc1ccc(-c2nn3nnnc3c3ccccc23)cc1
InChIKey: YCFKOMYNEAIDNN-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 261.29, ALogP 2.65, HBA 5, HBD 0, PSA 55.97, QED 0.53
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccco3)o2)cc1
InChIKey: YHQACKQQRDKCTH-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 424.44, ALogP 3.41, HBA 7, HBD 1, PSA 118.54, QED 0.5
Compound (SMILES): CCCc1nnc(SCc2ccc(OC)cc2)n1N
InChIKey: XOLNQCYRRHXLJF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 278.38, ALogP 2.25, HBA 6, HBD 1, PSA 65.96, QED 0.65
Compound (SMILES): O=C(Nc1ccc2oc(-c3cccc4ccccc34)nc2c1)c1nc[nH]n1
InChIKey: WDSLCEDNJCJNNN-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 355.36, ALogP 4.02, HBA 5, HBD 2, PSA 96.7, QED 0.51
Compound (SMILES): Nc1ccncc1Cl
InChIKey: KJBKPRMEMJKXDV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 128.56, ALogP 1.32, HBA 2, HBD 1, PSA 38.91, QED 0.57
Compound (SMILES): COC(=O)c1ccccc1N=C(S)NC(NC(=O)c1ccco1)C(Cl)(Cl)Cl
InChIKey: KRMPKAALERQMCP-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 450.73, ALogP 3.7, HBA 5, HBD 3, PSA 92.93, QED 0.16
Compound (SMILES): COC(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIKey: OYOIRTNHFJLWHI-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 429.88, ALogP 2.73, HBA 7, HBD 0, PSA 91.37, QED 0.6
Compound (SMILES): COc1ccc(C(=O)c2c(C)c3cc(C)ccc3n2CC(O)CN2CCOCC2)cc1.Cl
InChIKey: CLIAYFDXNFOXIY-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 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 422.53, ALogP 3.19, HBA 6, HBD 1, PSA 63.93, QED 0.59
Compound (SMILES): COc1cccc(CSc2nc3cc[nH]cc-3n2)c1
InChIKey: ZGPGEAVBKZOXQR-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 271.35, ALogP 3.21, HBA 4, HBD 1, PSA 50.8, QED 0.74
Compound (SMILES): CCc1c(O)cc(-c2ccncc2)n(-c2ccccc2)c1=O
InChIKey: VCYINNOWOBOENW-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 292.34, ALogP 3.17, HBA 4, HBD 1, PSA 55.12, QED 0.81
Compound (SMILES): NCCCC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)c2cc([N+](=O)[O-])cc(I)c2OCC[C@@H](C(N)=O)NC1=O
InChIKey: SGDBGZYIXMUORB-JYJNAYRXSA-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 648.41, ALogP -0.47, HBA 9, HBD 6, PSA 246.08, QED 0.09
Compound (SMILES): O=C(COC(=O)C1=COCCO1)NC1CCCCCCC1
InChIKey: HPHUTNDITODZOD-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 297.35, ALogP 1.65, HBA 5, HBD 1, PSA 73.86, QED 0.8
Compound (SMILES): CC(=O)Nc1ccccc1C(=O)OCC(=O)c1ccc2c(c1)OCCO2
InChIKey: OEAYOBSNHHMKRG-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 355.35, ALogP 2.46, HBA 6, HBD 1, PSA 90.93, QED 0.65
Compound (SMILES): CSc1ccccc1OCc1cc(C(=O)N2C[C@H]3CC[C@H]2C3)no1
InChIKey: ZJQMWHPCEGKCLJ-STQMWFEESA-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 344.44, ALogP 3.6, HBA 5, HBD 0, PSA 55.57, QED 0.78
Compound (SMILES): O=C(c1cc(COc2ccc(F)cc2Cl)on1)N1CC[C@@H]2CCCC[C@H]2C1
InChIKey: OKPNHEPIDTZSIA-KBPBESRZSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 392.86, ALogP 4.7, HBA 4, HBD 0, PSA 55.57, QED 0.76
Compound (SMILES): CC1(C)C2CCC(C2)C1(C)NC(=O)CN1CCN(Cc2ccccc2)CC1.Cl
InChIKey: BAAUJOKRYHBYPJ-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 369.55, ALogP 3.14, HBA 3, HBD 1, PSA 35.58, QED 0.87
Compound (SMILES): Cn1cccc1C(=O)NNC(=O)COc1ccccc1F
InChIKey: RBJXVFFIYOQINN-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 291.28, ALogP 1, HBA 4, HBD 2, PSA 72.36, QED 0.83
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccco3)ccc2N2CCCC2)cc1
InChIKey: UWAUKPGFELCMNL-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 441.51, ALogP 3.94, HBA 6, HBD 2, PSA 100.88, QED 0.58
Compound (SMILES): CCOc1c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2nn1CC
InChIKey: OUPKSZCDBCMSOB-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 367.41, ALogP 3.11, HBA 6, HBD 1, PSA 74.61, QED 0.72
Compound (SMILES): CC(C)c1cc(-c2cc(-c3ccc(Cl)cc3)on2)nc(NCC2CC2)n1
InChIKey: IKONBFRZFIVWDR-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 368.87, ALogP 5.4, HBA 5, HBD 1, PSA 63.84, QED 0.63
Compound (SMILES): Cc1cccc(CSC2=NCCN2C(=O)c2ccc(Br)o2)c1
InChIKey: FWGXAIFIZCHPCH-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 379.28, ALogP 4.1, HBA 4, HBD 0, PSA 45.81, QED 0.81
Compound (SMILES): CN=C(S)SCCOc1ccccc1C
InChIKey: IOLVWYJAIWRQKL-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 241.38, ALogP 3.02, HBA 3, HBD 1, PSA 21.59, QED 0.38
Compound (SMILES): CNC(=O)COC(=O)c1ccc2c(c1)NC(=O)C1CCCN21
InChIKey: XGCFXHNBGHHQRL-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 303.32, ALogP 0.51, HBA 5, HBD 2, PSA 87.74, QED 0.79
Compound (SMILES): Cc1cnc(NC(=O)C2COc3ccccc3O2)s1
InChIKey: QVQGLHMZODVYNG-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 = 100 nM (pChEMBL 7)
Descriptors: MW 276.32, ALogP 2.23, HBA 5, HBD 1, PSA 60.45, QED 0.91
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ccccc1NS(=O)(=O)c1cccs1
InChIKey: HPOIRMBDKLZAMR-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 407.9, ALogP 4.85, HBA 4, HBD 3, PSA 87.3, QED 0.56
Compound (SMILES): c1ccc(-c2cc(-c3ccccc3)n3ncnc3n2)cc1
InChIKey: NSUMXFHCLFXIFH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 272.31, ALogP 3.46, HBA 4, HBD 0, PSA 43.08, QED 0.56
Compound (SMILES): Cc1cc(NC(=O)CN2C(=O)S/C(=C\c3ccccc3)C2=O)no1
InChIKey: DWQDPDBNYPENBN-WQLSENKSSA-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 343.36, ALogP 2.66, HBA 6, HBD 1, PSA 92.51, QED 0.86
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)Nc2cccc(F)c2)c1
InChIKey: ZRROZGHOLZPTON-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 311.33, ALogP 2.64, HBA 4, HBD 1, PSA 64.63, QED 0.92
Compound (SMILES): O=C(CSc1ccc(Cl)cc1)NC1CCCC1
InChIKey: AYYZBKVHEDPSCQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 269.8, ALogP 3.49, HBA 2, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): CCOC(=O)c1sc(NC(=O)CCCCCN2C(=O)c3cccc4cccc(c34)C2=O)nc1C
InChIKey: MYCHZEKMMVYRBP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 479.56, ALogP 4.58, HBA 7, HBD 1, PSA 105.67, QED 0.27
Compound (SMILES): Cc1cc(Oc2ccccc2)nc(S)n1
InChIKey: PXLMLBIMLWDCKH-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 218.28, ALogP 2.87, HBA 4, HBD 1, PSA 35.01, QED 0.62
Compound (SMILES): CCN(CC)C(=O)Oc1ccnc2cc(Cl)ccc12
InChIKey: SLWVAVRQZLVBAB-UHFFFAOYSA-N
Target: General amino acid permease AGP1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P25376
Assay: PUBCHEM_BIOASSAY: Dose Response of TOR pathway GFP-fusion proteins in Saccharomyces cerevisiae specifically AGP1 based on MLPCN hits. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1908, AID488790, AID488818]
Measurement: EC50 = 7215 nM (pChEMBL 5.139999866485596)
Descriptors: MW 278.74, ALogP 3.73, HBA 3, HBD 0, PSA 42.43, QED 0.86
Compound (SMILES): CCOC(=O)c1ccc(CC2S/C(=C(\C#N)C(C)=O)NC2=O)cc1
InChIKey: BVUZYCCNQGLQCW-DTQAZKPQSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 344.39, ALogP 1.96, HBA 6, HBD 1, PSA 96.26, QED 0.5
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CCCn1nc([N+](=O)[O-])cc1C
InChIKey: CCYJMZWEDUYLGN-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 346.34, ALogP 2.31, HBA 7, HBD 1, PSA 116.36, QED 0.47
Compound (SMILES): CCC(OC(=O)CCc1nc2ccccc2nc1O)C(=O)c1ccccc1
InChIKey: JFYBGTCNCYKXSD-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 364.4, ALogP 3.47, HBA 6, HBD 1, PSA 89.38, QED 0.51
Compound (SMILES): COc1ccc(-c2cnn3c4c(c(C)nc23)CCN4C(C)C)cc1OC
InChIKey: PBRFAGJFANWMDB-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 352.44, ALogP 3.49, HBA 6, HBD 0, PSA 51.89, QED 0.72
Compound (SMILES): Cc1nc2ccc(C(=O)OCc3ccccc3Br)cc2nc1C
InChIKey: DOFSCDOXIOPXKM-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 371.23, ALogP 4.37, HBA 4, HBD 0, PSA 52.08, QED 0.64
Compound (SMILES): COc1ccc(NC(=O)CSc2nnc(C)c(=O)n2N)cc1
InChIKey: FHXKDHYHQTWOON-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 321.36, ALogP 0.4, HBA 8, HBD 2, PSA 112.13, QED 0.61
Compound (SMILES): COc1cccc2c1C(=O)O/C2=C/c1ccc2c(c1)OCO2
InChIKey: IPUWIKQDEARWKF-VGOFMYFVSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 296.28, ALogP 3.09, HBA 5, HBD 0, PSA 53.99, QED 0.8
Compound (SMILES): Cc1n[nH]c2c1C1(CCC(c3ccccc3)CC1)C(C#N)=C(N)O2
InChIKey: BLMKWNXQYFCJCA-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 320.4, ALogP 3.4, HBA 4, HBD 2, PSA 87.72, QED 0.84
Compound (SMILES): CC(=O)N1CCN(c2ccccc2NC(=O)COc2ccccc2C)CC1
InChIKey: FPLNQFKLIQITJT-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 367.45, ALogP 2.68, HBA 4, HBD 1, PSA 61.88, QED 0.88
Compound (SMILES): O=C(Nc1ccccc1N1CCOCC1)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIKey: BAAKEVMQAQOBRI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 497.54, ALogP 3.58, HBA 5, HBD 1, PSA 78.95, QED 0.68
Compound (SMILES): C=CCN1C(=O)NC(=O)C(CCc2ccncc2)(CCc2ccncc2)C1=O
InChIKey: ZOCSOLYOIJMMEU-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 378.43, ALogP 2.29, HBA 5, HBD 1, PSA 92.26, QED 0.56
Compound (SMILES): CC1CN(C(=O)CN2C(=O)NC3(CCCCCCC3)C2=O)CC(C)O1
InChIKey: GTODZIATXSOLIM-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 351.45, ALogP 1.66, HBA 4, HBD 1, PSA 78.95, QED 0.77
Compound (SMILES): Cc1cccc(N(Cc2cc3ccccc3nc2O)S(C)(=O)=O)c1
InChIKey: NCAXFWXNFCKXJJ-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 = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 342.42, ALogP 3.22, HBA 4, HBD 1, PSA 70.5, QED 0.79
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3cccc(OC)c3)CC2)cc1
InChIKey: QORAQONQHDGBLT-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 419.5, ALogP 1.65, HBA 6, HBD 1, PSA 88.18, QED 0.73
Compound (SMILES): COc1cc(NC(=O)c2cnc(N)o2)cc(C(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIKey: IHKCCTBYRVJSIN-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 420.35, ALogP 3.79, HBA 6, HBD 3, PSA 119.48, QED 0.58
Compound (SMILES): O=C(O)c1ccc2ncsc2c1
InChIKey: DMPZJACLHDWUFS-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 179.2, ALogP 1.99, HBA 3, HBD 1, PSA 50.19, QED 0.73
Compound (SMILES): COc1nc(C)nc2c1sc1nc3c(cc12)COC(C)(C)C3
InChIKey: JXSLJTQIENJDRI-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 315.4, ALogP 3.41, HBA 6, HBD 0, PSA 57.13, QED 0.69
Compound (SMILES): Cc1sc2ncnc(NCc3cccs3)c2c1C
InChIKey: KLHVRBIPSAKIKO-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 275.4, ALogP 3.98, HBA 5, HBD 1, PSA 37.81, QED 0.79
Compound (SMILES): COc1cccc(/C=C2\SC(=S)N(NS(=O)(=O)c3ccccc3)C2=O)c1OC
InChIKey: IJZQZGQIULNHSW-PTNGSMBKSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  691.83 nM (pChEMBL 6.159999847412109)
Descriptors: MW 436.54, ALogP 2.8, HBA 7, HBD 1, PSA 84.94, QED 0.55
Compound (SMILES): Fc1ccc(-c2csc3ncnc(Nc4ccc(N5CCOCC5)cc4)c23)cc1
InChIKey: KKDYELWNHQNKNH-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 406.49, ALogP 5.08, HBA 6, HBD 1, PSA 50.28, QED 0.51
Compound (SMILES): CSCc1ccc(C(=O)NCCSc2ccc(Br)cc2)cc1
InChIKey: GTSBXXDMSSAJTI-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 396.38, ALogP 4.83, HBA 3, HBD 1, PSA 29.1, QED 0.54
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(N)s2)c1C
InChIKey: BHQWHBDVKCMGKG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 310.4, ALogP 2.24, HBA 7, HBD 2, PSA 101.73, QED 0.65
Compound (SMILES): CCOC(=O)CC(=O)CSc1nc2c(cc1C#N)CCCCC2
InChIKey: PKSQPRDDMYIJJG-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 332.43, ALogP 2.84, HBA 6, HBD 0, PSA 80.05, QED 0.34
Compound (SMILES): NNc1nc2c(Cl)ccc(Cl)c2s1
InChIKey: RRAGSBRZTNXWEH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 234.11, ALogP 2.89, HBA 4, HBD 2, PSA 50.94, QED 0.59
Compound (SMILES): Cc1nn(Cc2ccccc2)c(C)c1C(=O)OCC(=O)NCc1ccco1
InChIKey: JXYSNRKNHNSFCV-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 367.41, ALogP 2.61, HBA 6, HBD 1, PSA 86.36, QED 0.65
Compound (SMILES): CC(=O)C1=C(O)C(=O)N(c2nccs2)C1c1ccc(F)cc1
InChIKey: PLUROEXYAOGAMU-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 318.33, ALogP 2.77, HBA 5, HBD 1, PSA 70.5, QED 0.94
Compound (SMILES): Clc1ccc(Cl)c(OCCN2CCOCC2)c1
InChIKey: DOZJCUSOMQAQCC-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 276.16, ALogP 2.7, HBA 3, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): COc1cc2c(cc1OC)N1C(=NC(N)=NC1c1ccccc1)NC2=O
InChIKey: YGEGFQGZODJGGM-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 351.37, ALogP 1.64, HBA 7, HBD 2, PSA 101.54, QED 0.88
Compound (SMILES): O=C(CSc1nnc(-c2cccs2)n1-c1ccccc1)Nc1ccccc1
InChIKey: CYRPZNLZOLVKKM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 392.51, ALogP 4.73, HBA 6, HBD 1, PSA 59.81, QED 0.48
Compound (SMILES): CCOC(=O)C1CCN(C(=O)C2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)CC1
InChIKey: NITJHOUPLBIRLV-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 477.41, ALogP 3.2, HBA 5, HBD 0, PSA 83.99, QED 0.61
Compound (SMILES): CC1(C)OC(=O)CC1C(=O)NCc1ccccc1
InChIKey: AVTNSJZYFPSBAH-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 247.29, ALogP 1.64, HBA 3, HBD 1, PSA 55.4, QED 0.83
Compound (SMILES): CCOCCCNC(=O)CS(=O)(=O)Cc1nc(-c2cccc(OC)c2)oc1C
InChIKey: XKZNDRSMNWWWAT-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 410.49, ALogP 2.12, HBA 7, HBD 1, PSA 107.73, QED 0.57
Compound (SMILES): CCNC(=O)NC1(C(=O)Nc2ccc3c(c2)OCCO3)CCCCC1
InChIKey: DTWSNMSAUDIEIZ-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 347.42, ALogP 2.42, HBA 4, HBD 3, PSA 88.69, QED 0.78
Compound (SMILES): Brc1ccc(-c2nc3ncccn3c2NC2CCCCC2)o1
InChIKey: AQNRYNAAYNHWPD-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 361.24, ALogP 4.5, HBA 5, HBD 1, PSA 55.36, QED 0.75
Compound (SMILES): COc1ccc(-n2c(S)nc3ccccc32)cc1
InChIKey: WMEZOZSFUBAVPB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 256.33, ALogP 3.32, HBA 4, HBD 1, PSA 27.05, QED 0.71
Compound (SMILES): Brc1ccccc1OCCCCCN1CCOCC1.O=C(O)C(=O)O
InChIKey: DVWSAAVKKFFYTB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 328.25, ALogP 3.33, HBA 3, HBD 0, PSA 21.7, QED 0.72
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)N2CCN(C3CCCC3)CC2)CC1
InChIKey: LYFAWMZHTDIALM-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 424.57, ALogP 1.78, HBA 6, HBD 0, PSA 86.96, QED 0.73
Compound (SMILES): COC(=O)COc1cccc(-n2cnnn2)c1
InChIKey: SANJOXKQMJSCCF-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID684]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 234.22, ALogP 0.21, HBA 7, HBD 0, PSA 79.13, QED 0.7
Compound (SMILES): COc1ccc(C(C)=O)cc1COC(=O)c1cnc(Cl)c(Cl)c1
InChIKey: FIQFHMCIYFHNIL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 354.19, ALogP 3.96, HBA 5, HBD 0, PSA 65.49, QED 0.46