lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CCCNC(=O)C1CCCN(S(=O)(=O)c2c[nH]cn2)C1)c1ccccc1
InChIKey: KRASGRIQHNXYRE-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 419.55, ALogP 1.84, HBA 5, HBD 2, PSA 98.4, QED 0.6
Compound (SMILES): COC(=O)c1ccc2c(O)nc(CN3c4ccccc4CC3C)nc2c1
InChIKey: ARNFWZQDKJZNHV-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 349.39, ALogP 3.07, HBA 6, HBD 1, PSA 75.55, QED 0.73
Compound (SMILES): C=CCN=C(S)Nc1ccc(N(C)C)cc1
InChIKey: GPVHHIJERGQLKI-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  3240 nM (pChEMBL 5.488999843597412)
Descriptors: MW 235.36, ALogP 2.64, HBA 2, HBD 2, PSA 27.63, QED 0.36
Compound (SMILES): COCCNC(=O)C(c1ccc(C)o1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(C)cc1
InChIKey: XRXLWDASWSOIQB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 471.54, ALogP 2.18, HBA 8, HBD 3, PSA 153.78, QED 0.4
Compound (SMILES): O=C(O)CSc1ncnc2scc(-c3ccc(Br)cc3)c12
InChIKey: OFSQPNMSDPKEQI-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high-throughput screening assay to measure PERK inhibition. (Class of assay: confirmatory) [Related pubchem assays: 1416 ]
Measurement: EC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 381.28, ALogP 4.3, HBA 5, HBD 1, PSA 63.08, QED 0.54
Compound (SMILES): COC(=O)c1cc(-c2c[nH]c3ccccc23)[nH]n1
InChIKey: OKFMGDVQFVYLLV-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1577, AID518, AID690]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 241.25, ALogP 2.34, HBA 3, HBD 2, PSA 70.77, QED 0.68
Compound (SMILES): Cc1ccc(C2c3sc(O)nc3SC3C(=O)NC(=O)C32)cc1
InChIKey: MIEJUNNYFIZEEM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 332.41, ALogP 2.04, HBA 6, HBD 2, PSA 79.29, QED 0.78
Compound (SMILES): CCCCOc1ccccc1C1C(C(=O)OC)=CN(CC)C=C1C(=O)OC
InChIKey: SHMHORUIXJUSPP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 373.45, ALogP 3.4, HBA 6, HBD 0, PSA 65.07, QED 0.51
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2ccc3c(=O)n(Cc4ccco4)c(=S)[nH]c3c2)CC1
InChIKey: XPLWVAUSIBMBIB-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 476.56, ALogP 3.67, HBA 7, HBD 1, PSA 83.71, QED 0.44
Compound (SMILES): Cc1ccc(-c2nnc(S)n2-c2ccccc2)cc1
InChIKey: LALVKWMNBBEACB-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 267.36, ALogP 3.53, HBA 4, HBD 1, PSA 30.71, QED 0.72
Compound (SMILES): O=C(NC(=S)NCCC1=CCCCC1)c1ccco1
InChIKey: NMPTXOFVGXIWRZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 278.38, ALogP 2.77, HBA 3, HBD 2, PSA 54.27, QED 0.66
Compound (SMILES): c1ccc(CNCCN2CCNCC2)nc1
InChIKey: KRQSKMDJMSKNLA-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 220.32, ALogP 0.08, HBA 4, HBD 2, PSA 40.19, QED 0.69
Compound (SMILES): COc1cc(NCCCCCCCN)c2ncccc2c1.O=C(O)CCC(=O)O
InChIKey: HCDAXSNLMMWTMG-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 287.41, ALogP 3.56, HBA 4, HBD 2, PSA 60.17, QED 0.69
Compound (SMILES): Nc1ccc2nn(-c3ccccc3)nc2c1
InChIKey: NIOQXFRLZIIVCT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 210.24, ALogP 2, HBA 4, HBD 1, PSA 56.73, QED 0.62
Compound (SMILES): C=CCc1cc(OC)ccc1OCCOCCN1CCc2ccccc2C1.O=C(O)C(=O)O
InChIKey: KXCRSUKUJCZRMC-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 367.49, ALogP 3.88, HBA 4, HBD 0, PSA 30.93, QED 0.47
Compound (SMILES): CCCCC#Cc1ccccc1CC(=O)Nc1ccccc1
InChIKey: RRPHZGUPWQGHEF-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 291.39, ALogP 4.41, HBA 1, HBD 1, PSA 29.1, QED 0.64
Compound (SMILES): O=C(CC(c1ccc(F)cc1)c1ccco1)N1CCCC1
InChIKey: QKRWAYNFRANIMC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 287.33, ALogP 3.56, HBA 2, HBD 0, PSA 33.45, QED 0.86
Compound (SMILES): Cc1cccc(Cc2c(C)nc3c(C(=O)NCc4ccco4)cnn3c2C)c1
InChIKey: OBUVLPAOWIXQOS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 374.44, ALogP 3.77, HBA 5, HBD 1, PSA 72.43, QED 0.58
Compound (SMILES): COc1ccc(CN(C(=O)c2oc3ccccc3c2C)C2CCS(=O)(=O)C2)cc1OC
InChIKey: WVRCLDWKEJPKFN-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 443.52, ALogP 3.59, HBA 6, HBD 0, PSA 86.05, QED 0.58
Compound (SMILES): O=[N+]([O-])c1cc(CN2CCCC2)c2cccnc2c1O
InChIKey: ZRJDLIPVEZBXHD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 273.29, ALogP 2.44, HBA 5, HBD 1, PSA 79.5, QED 0.69
Compound (SMILES): COC(=O)CCC(=O)OC1(C)C(=O)C2=CN(C3CC3)C(c3ccc(OC)cc3)=CC2=C(Br)C1=O
InChIKey: ZWILRIIIGUBNDA-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 530.37, ALogP 3.45, HBA 8, HBD 0, PSA 99.21, QED 0.39
Compound (SMILES): COc1ccc(CC(=O)Nc2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)cc1OC
InChIKey: WRIQFXLZESDFIP-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 438.48, ALogP 5.68, HBA 5, HBD 1, PSA 84.49, QED 0.4
Compound (SMILES): Cc1ccc(C(=O)NC2CCCCC2)cc1
InChIKey: XMKXRGAYXMSAAW-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 217.31, ALogP 3.06, HBA 1, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): CN(C)CN1CSC(=S)N(CN(C)C)C1
InChIKey: ZFFHIQSKKULCPN-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 248.42, ALogP 0.58, HBA 5, HBD 0, PSA 12.96, QED 0.67
Compound (SMILES): CCCCOc1ccc(-c2ncc(C(=O)OCC)c(N)n2)cc1
InChIKey: REGZLHMNAHWPMY-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 315.37, ALogP 3.08, HBA 6, HBD 1, PSA 87.33, QED 0.62
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)c1ccc(F)c(S(=O)(=O)N2CCc3ccccc32)c1
InChIKey: QALOTHHRQUDHCL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 465.33, ALogP 5.14, HBA 3, HBD 1, PSA 66.48, QED 0.58
Compound (SMILES): COc1ccc(N2CCN(Cc3nc(-c4ccc(Cl)cc4Cl)no3)CC2)cc1
InChIKey: ZJZRYLBMXBZUGD-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 419.31, ALogP 4.37, HBA 6, HBD 0, PSA 54.63, QED 0.61
Compound (SMILES): CN(C)c1ccc(/N=N\c2cccc3ccoc23)cc1
InChIKey: LHVRXAUETJRESN-ZCXUNETKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 265.32, ALogP 4.91, HBA 4, HBD 0, PSA 41.1, QED 0.63
Compound (SMILES): Cc1cccc(NC(S)=NCc2ccc3[nH]c4c(c3c2)CCCC4)c1
InChIKey: KNESQAPVMXLWPV-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 349.5, ALogP 5.25, HBA 1, HBD 3, PSA 40.18, QED 0.34
Compound (SMILES): COc1ccc(N2CCN(c3oc(COc4ccc(Cl)cc4)nc3C#N)CC2)cc1
InChIKey: UHCIAOYLIWAFOF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 424.89, ALogP 4.11, HBA 7, HBD 0, PSA 74.76, QED 0.59
Compound (SMILES): O=c1c(O)c(-c2ccccc2)oc2ccc3occc3c12
InChIKey: RFTCASQIXQHXFX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 278.26, ALogP 3.91, HBA 4, HBD 1, PSA 63.58, QED 0.57
Compound (SMILES): CCOc1ccc2nc(SC3CC(=O)N(c4ccc(OC)cc4)C3=O)sc2c1
InChIKey: QGYDZQRKAUABCG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 414.51, ALogP 4.13, HBA 7, HBD 0, PSA 68.73, QED 0.57
Compound (SMILES): Cc1ccccc1Nc1c(-c2ccccn2)nc2c(C)cccn12
InChIKey: BOONWYNTINWAOT-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 314.39, ALogP 4.76, HBA 4, HBD 1, PSA 42.22, QED 0.59
Compound (SMILES): CCOc1cccc(-c2nc3cc(C)ccc3o2)c1
InChIKey: DQAQXCOVZZTSKJ-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 253.3, ALogP 4.2, HBA 3, HBD 0, PSA 35.26, QED 0.7
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1-c1[nH]c(-c2ccc(O)c(O)c2)nc1-c1ccccc1
InChIKey: XVQQUFMIWRVXHL-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 387.4, ALogP 5.04, HBA 5, HBD 3, PSA 112.28, QED 0.26
Compound (SMILES): COc1ccc(NCc2nnc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)o2)cc1
InChIKey: HMFFQQOQKKSVIV-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 472.88, ALogP 5.09, HBA 7, HBD 2, PSA 89.28, QED 0.44
Compound (SMILES): CCOc1ccc(NS(=O)(=O)c2cc(NC(=O)c3cccc(C)c3)ccc2Cl)cc1
InChIKey: RDEHRQRFPZWBGU-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 444.94, ALogP 5.1, HBA 4, HBD 2, PSA 84.5, QED 0.53
Compound (SMILES): COc1cc(CNCCN2CCOCC2)ccc1OCc1ccccc1Cl.Cl
InChIKey: RYSVYCXGDZBUDL-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 390.91, ALogP 3.35, HBA 5, HBD 1, PSA 42.96, QED 0.66
Compound (SMILES): COc1cc(OC)cc(-c2cc3nc(C)c(CCC(=O)O)c(C)n3n2)c1
InChIKey: KGISTBTWGCVWQU-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 355.39, ALogP 3.05, HBA 6, HBD 1, PSA 85.95, QED 0.73
Compound (SMILES): COC(=O)CCCC1=CC2=CC(=O)C(C)(OC(=O)c3cccs3)C(=O)C2=CN1CCCOC(C)C
InChIKey: FPFSEKIJCFLKJW-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 = 397.2 nM (pChEMBL 6.400000095367432)
Descriptors: MW 501.6, ALogP 3.98, HBA 9, HBD 0, PSA 99.21, QED 0.26
Compound (SMILES): O=C(Nc1ccc2oc(-c3ccccc3)nc2c1)c1cc(-n2cnnc2)ccc1Cl
InChIKey: LAAMPAUEFRHAQM-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 415.84, ALogP 4.98, HBA 6, HBD 1, PSA 85.84, QED 0.45
Compound (SMILES): O=C(/C=C/c1ccccc1F)c1ccoc1
InChIKey: ASLWPEBMDDFAKS-AATRIKPKSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 216.21, ALogP 3.31, HBA 2, HBD 0, PSA 30.21, QED 0.58
Compound (SMILES): COc1ccc2occ(C(=O)c3cccs3)c2c1
InChIKey: TXDONRRSHXDVTK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 258.3, ALogP 3.73, HBA 4, HBD 0, PSA 39.44, QED 0.67
Compound (SMILES): COC(=O)c1ccccc1NC(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1C
InChIKey: VTKLJXCBXOTXLU-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 432.5, ALogP 2.58, HBA 6, HBD 1, PSA 102.01, QED 0.68
Compound (SMILES): CC1CCc2c(C(=O)N3CCN(S(=O)(=O)c4cccs4)CC3)csc2C1
InChIKey: XAQGFYNIWOTICI-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 410.59, ALogP 3.08, HBA 5, HBD 0, PSA 57.69, QED 0.78
Compound (SMILES): CC1(OC(=O)CCc2ccccc2)C(=O)C=C2C=C(c3ccc(C#N)cc3)N(Cc3ccccc3)C=C2C1=O
InChIKey: JAVLNPJIFYROSI-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 514.58, ALogP 5.31, HBA 6, HBD 0, PSA 87.47, QED 0.31
Compound (SMILES): O=[N+]([O-])c1ccc(NC(S)=NCCc2ccc(Cl)cc2)cc1
InChIKey: VHWMYOVHNKVDMK-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 335.82, ALogP 4.19, HBA 3, HBD 2, PSA 67.53, QED 0.28
Compound (SMILES): Fc1ccc(C2=CCN(C(c3cccs3)c3nnnn3CCc3ccccc3)CC2)cc1
InChIKey: QAYFMBTUVCIBAD-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 445.57, ALogP 5, HBA 6, HBD 0, PSA 46.84, QED 0.4
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]2C(=CC(=O)[C@H]2CC(=O)C(=O)N(C)C)CN1C(=O)c1ccccc1
InChIKey: XCAWTOMXRNLGDE-FZWQGKLBSA-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 518.57, ALogP 2.09, HBA 7, HBD 0, PSA 110.29, QED 0.39
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)C2(C)CC2(Cl)Cl)c1C
InChIKey: VRVWURFDFHGKHL-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 376.24, ALogP 3.12, HBA 5, HBD 1, PSA 85.46, QED 0.47
Compound (SMILES): Cc1ccc2nc3c(c(Nc4ccc5c(c4)OCCO5)c2c1)CCC3.Cl
InChIKey: IVAAFGPINNIOPG-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS hits for ATG4B inhibitors in a Phospholipase A2 assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 7530 nM (pChEMBL 5.119999885559082)
Descriptors: MW 332.4, ALogP 4.55, HBA 4, HBD 1, PSA 43.38, QED 0.75
Compound (SMILES): O=C1N=C(N2CCOCC2)SC1=C1CCCCC1
InChIKey: YKSZHMULRQQFAV-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 266.37, ALogP 2.17, HBA 4, HBD 0, PSA 41.9, QED 0.63
Compound (SMILES): COc1ccc(C(=O)C(OC(=O)CNC(=O)c2ccco2)c2ccccc2)cc1
InChIKey: HBZDXVPAGNVPTE-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 393.4, ALogP 3.19, HBA 6, HBD 1, PSA 94.84, QED 0.47
Compound (SMILES): CO.COc1ccc(Nc2nc(Nc3ccc(OC)cc3)nc(SC3=NCCS3)n2)cc1
InChIKey: USFYCQJPPFAIBJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 440.55, ALogP 4.57, HBA 10, HBD 2, PSA 93.55, QED 0.55
Compound (SMILES): CC(C)(C)c1ccc(OCCOc2ccc(C(C)(C)C)cc2NC=O)c(NC=O)c1
InChIKey: FTPBBJXJZJXDIG-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 412.53, ALogP 4.88, HBA 4, HBD 2, PSA 76.66, QED 0.45
Compound (SMILES): O=S(=O)(N1CCCCC1)n1c(Cc2ccccc2)nc2ccccc21
InChIKey: DWDQHAHMZCFXPO-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 355.46, ALogP 3.21, HBA 4, HBD 0, PSA 55.2, QED 0.72
Compound (SMILES): O=C(Nc1ccccc1Cl)C1CCN(Cc2cnn(-c3ccccc3)c2-n2cccc2)CC1
InChIKey: WAORDGOWMGVLES-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 459.98, ALogP 5.17, HBA 5, HBD 1, PSA 55.09, QED 0.43
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=Nc2ccccn2)c2ccc(Cl)cc2)cc1
InChIKey: LZYMNAKCQIFAMN-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 385.88, ALogP 4.1, HBA 4, HBD 1, PSA 71.42, QED 0.54
Compound (SMILES): O=C(NCc1ccco1)c1cc2c(s1)CCCCC2
InChIKey: WAVAALKDBUCDKT-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 275.37, ALogP 3.54, HBA 3, HBD 1, PSA 42.24, QED 0.87
Compound (SMILES): Cc1ccc(S/C=C\C(=O)c2ccccc2)cc1
InChIKey: JIGCTQPJIYHTJG-QXMHVHEDSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 254.35, ALogP 4.48, HBA 2, HBD 0, PSA 17.07, QED 0.45
Compound (SMILES): COc1ccc(S(=O)(=O)NC2CC3CCC2C3)cc1Cl
InChIKey: VFIWTRLHZHTTNY-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 3411 nM (pChEMBL 5.46999979019165)
Descriptors: MW 315.82, ALogP 2.82, HBA 3, HBD 1, PSA 55.4, QED 0.93
Compound (SMILES): CC(C)c1ccc(NC2CCCN(C(=O)c3cc(C(C)C)[nH]n3)C2)cc1
InChIKey: DUYCBWCMTBTOEB-UHFFFAOYSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of the uHTS fluorescent assay for identification of inhibitors of ATG4B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 354.5, ALogP 4.37, HBA 3, HBD 2, PSA 61.02, QED 0.84
Compound (SMILES): CCOC(=O)C1=C(O)/C(=C\c2ccc(OC)c(OC)c2)N=C1C
InChIKey: YVIABIZQVAEDDH-XYOKQWHBSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 317.34, ALogP 2.89, HBA 6, HBD 1, PSA 77.35, QED 0.84
Compound (SMILES): CC1N(C)c2cc(NC(=O)c3ccco3)c(P(=O)(Nc3ccc([N+](=O)[O-])cc3)N3CCOCC3)cc2C1(C)C
InChIKey: ILYOTFFSLIOBCU-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 553.56, ALogP 4.82, HBA 7, HBD 2, PSA 130.19, QED 0.24
Compound (SMILES): Nc1ccc(O)c2c(=O)cc(-c3ccccc3Cl)oc12
InChIKey: KOUCYDDCLWAFNL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 287.7, ALogP 3.4, HBA 4, HBD 2, PSA 76.46, QED 0.53
Compound (SMILES): CCn1ncc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1C
InChIKey: PXLBWEMQFXLUDZ-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 = 11134.5 nM (pChEMBL 4.949999809265137)
Descriptors: MW 362.46, ALogP 2.25, HBA 5, HBD 1, PSA 84.3, QED 0.88
Compound (SMILES): Cc1nn(Cc2ccccc2)c2c1C(c1cccc(Cl)c1)C(C#N)=C(N)O2
InChIKey: RQDMRECGWKSRHK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 376.85, ALogP 4.11, HBA 5, HBD 1, PSA 76.86, QED 0.75
Compound (SMILES): Cn1ccnc1C(O)(c1nnc(-c2ccccc2)o1)C(F)(F)F
InChIKey: QWCWQJWGZVTONY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 324.26, ALogP 2.27, HBA 6, HBD 1, PSA 76.97, QED 0.8
Compound (SMILES): Cc1ccc(-c2csc(-c3c[nH]c4ccccc34)n2)cc1
InChIKey: MVNXSBSNUVMBEK-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 290.39, ALogP 5.27, HBA 2, HBD 1, PSA 28.68, QED 0.54
Compound (SMILES): O=C(O)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1
InChIKey: CVWQXSRDDMGZQX-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 313.26, ALogP 3.17, HBA 5, HBD 1, PSA 67.49, QED 0.79
Compound (SMILES): CCc1ccc(C(C)NC(=O)c2cc(C)oc2C)cc1
InChIKey: FRCYIIOGCNMFDL-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 271.36, ALogP 3.95, HBA 2, HBD 1, PSA 42.24, QED 0.91
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc2c(c1)CCCN2C(=O)c1cccs1
InChIKey: HJUMABIFSOEWOS-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 376.48, ALogP 4.9, HBA 3, HBD 1, PSA 49.41, QED 0.71
Compound (SMILES): Cc1nc2ccccc2n1CC(O)COc1ccccc1Cl
InChIKey: QSNHAWLIONBKPZ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 316.79, ALogP 3.44, HBA 4, HBD 1, PSA 47.28, QED 0.78
Compound (SMILES): CC(N=C(S)NC1CCC(C(C)(C)C)CC1)c1ccccc1
InChIKey: IKWHHUWNUJJULQ-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response concentration confirmation of uHTS hits from a small molecule activators of human intestinal alkaline phosphatase via a luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50  44300 nM (pChEMBL 4.354000091552734)
Descriptors: MW 318.53, ALogP 5.23, HBA 1, HBD 2, PSA 24.39, QED 0.45
Compound (SMILES): CCOC(=O)C(CSCC(=O)c1ccc(Cl)cc1Cl)NC(=O)OC(C)(C)C
InChIKey: CTTMIMXUVKBPST-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 436.36, ALogP 4.37, HBA 6, HBD 1, PSA 81.7, QED 0.48
Compound (SMILES): COc1ccccc1COC(=O)Nc1c(C)nn(C)c1Cl
InChIKey: HWCNHIWNASVYTG-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 309.75, ALogP 3.14, HBA 5, HBD 1, PSA 65.38, QED 0.94
Compound (SMILES): Nc1cc(S(=O)(=O)O)cc2ccc(S(=O)(=O)O)cc12
InChIKey: XGQWHHCZIMXNHG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 303.32, ALogP 0.92, HBA 5, HBD 3, PSA 134.76, QED 0.55
Compound (SMILES): O=C(/C=C/c1ccco1)Nc1ccc2nn(-c3ccccc3)nc2c1
InChIKey: AFSRQATYLSSREW-PKNBQFBNSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 330.35, ALogP 3.67, HBA 5, HBD 1, PSA 72.95, QED 0.58
Compound (SMILES): O=C(Nc1nnc(S(=O)(=O)N2CCCCCC2)s1)c1ccccc1F
InChIKey: JUUSQMGIPPSUOO-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 384.46, ALogP 2.49, HBA 6, HBD 1, PSA 92.26, QED 0.82
Compound (SMILES): N#C/C(=C\c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)C(=O)Nc1nc(-c2cccs2)cs1
InChIKey: VTEZCKFNGQMWNO-GXDHUFHOSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule antagonists of the CCR6 receptor: a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 > 66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 448.49, ALogP 5.59, HBA 8, HBD 1, PSA 122.06, QED 0.18
Compound (SMILES): CCC(=O)Nc1nc2ccccc2n1Cc1ccc(Cl)cc1
InChIKey: TWDDFGUXTRUDSK-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 313.79, ALogP 4.09, HBA 3, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): COCCNC(=O)c1c[nH]c2ccc(S(=O)(=O)Nc3ccc(F)cc3F)cc2c1=O
InChIKey: KQFOHEPFIKSICS-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04578
Assay: PubChem BioAssay. Counterscreen for discovery of small molecules that bind to the HIV-1-gp120 binding antibody, PG9: TR-FRET-based biochemical high throughput dose response assay to identify small molecules that bind to the control antibody, PG126, which binds to a distinct site on the HIV envelope different from the PG9 binding site. (Class of assay: confirmatory) 
Measurement: IC50  67044 nM (pChEMBL 4.173999786376953)
Descriptors: MW 437.42, ALogP 1.98, HBA 5, HBD 3, PSA 117.36, QED 0.49
Compound (SMILES): Cc1cccc(Nc2nnc(-c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)c3ccccc23)c1
InChIKey: RLDJXJNLXMWGOA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 441.49, ALogP 5.09, HBA 7, HBD 1, PSA 93.42, QED 0.34
Compound (SMILES): N[C@H](Cc1ccc2oc3cc(=O)c4ccccc4c-3nc2c1)C(=O)O.O=[N+]([O-])O
InChIKey: BNIGYSSWARYXFF-BTQNPOSSSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 334.33, ALogP 2.4, HBA 5, HBD 2, PSA 106.42, QED 0.44
Compound (SMILES): Cc1ccc(C)c(N/C([S-])=C(/C(=O)c2ccc(OC(F)F)cc2)[n+]2ccccc2)c1
InChIKey: XMZKHISMXJERTP-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 36620 nM (pChEMBL 4.440000057220459)
Descriptors: MW 426.49, ALogP 4.86, HBA 4, HBD 1, PSA 42.21, QED 0.25
Compound (SMILES): COc1ccc(CCn2c(=S)[nH]c3ccc(N4CCOCC4)cc3c2=O)cc1OC
InChIKey: CUDTYDPCGLURIU-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 427.53, ALogP 3.16, HBA 7, HBD 1, PSA 68.72, QED 0.61
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N(C)C)n(CCc4ccc(O)c(O)c4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: AOLXDXDYQASKFZ-UADVTRIOSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 625.7, ALogP 4.55, HBA 7, HBD 2, PSA 112.31, QED 0.22
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2)o1)N1CCc2ccccc2C1
InChIKey: YWOBTEHNVMIYGH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 351.43, ALogP 3.41, HBA 5, HBD 0, PSA 59.23, QED 0.67
Compound (SMILES): COc1cc(-c2nc(S(=O)(=O)c3ccc(C)cc3)c(N(C)C)o2)cc(OC)c1OC
InChIKey: IYYYQROVXNWBLU-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 432.5, ALogP 3.57, HBA 8, HBD 0, PSA 91.1, QED 0.56
Compound (SMILES): COc1ccc(C(C[N+](=O)[O-])C2(c3ccc(OC)c(OC)c3)C(=O)c3ccccc3C2=O)cc1
InChIKey: XUKUGAAXOXZCIB-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 461.47, ALogP 4.09, HBA 7, HBD 0, PSA 104.97, QED 0.28