lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=[N+]([O-])/C=C\c1ccc(N2CCCC2)c(F)c1
InChIKey: OWWJCOWRPZOEHI-YVMONPNESA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 236.25, ALogP 2.67, HBA 3, HBD 0, PSA 46.38, QED 0.6
Compound (SMILES): CCCc1cc(C(=O)Nc2sc3c(c2C(=O)OCC)CCCC3)no1
InChIKey: LGXDYGODSUHMJM-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 362.45, ALogP 4, HBA 6, HBD 1, PSA 81.43, QED 0.79
Compound (SMILES): CNC(CC(=O)c1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl
InChIKey: FQIHYTIJLIRZDF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 325.58, ALogP 3.13, HBA 4, HBD 1, PSA 72.24, QED 0.39
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSc2nnnn2-c2ccc(OC)cc2)sc(C)c1C
InChIKey: DOBIKIYRRVBZLV-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 447.54, ALogP 3.26, HBA 10, HBD 1, PSA 108.23, QED 0.41
Compound (SMILES): N#Cc1cccc(C(c2nnnn2CCc2ccccc2)N2CCN(C3CCCCC3)CC2)c1
InChIKey: VUENPGQZQSDEJN-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 455.61, ALogP 3.83, HBA 7, HBD 0, PSA 73.87, QED 0.54
Compound (SMILES): S=C(Nc1ccccc1)N1CCOCCOCCN(C(=S)Nc2ccccc2)CCOCCOCC1
InChIKey: AONDLFGWNROYGF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 532.73, ALogP 3.46, HBA 6, HBD 2, PSA 67.46, QED 0.56
Compound (SMILES): Cc1ccc(C)c(NC(S)=NNC(=O)c2csc3c2CCC(C)C3)c1
InChIKey: JOMXVHAQPUVBCQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 373.55, ALogP 4.53, HBA 3, HBD 3, PSA 53.49, QED 0.32
Compound (SMILES): CCOc1ccc(-c2nnc(NC(=O)CCCOc3cccc(C)c3)o2)cc1
InChIKey: FCTJFQWRZRXNKE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 381.43, ALogP 4.24, HBA 6, HBD 1, PSA 86.48, QED 0.56
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(-c3nnc(SCC#N)n3C)cc2)cc1
InChIKey: ORPXEQOZVCQUKK-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 399.5, ALogP 3.21, HBA 7, HBD 1, PSA 100.67, QED 0.64
Compound (SMILES): O=C(/C=C/c1ccco1)NCC1CCCO1
InChIKey: OVVKKROODYGGJY-AATRIKPKSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 221.26, ALogP 1.59, HBA 3, HBD 1, PSA 51.47, QED 0.79
Compound (SMILES): Cc1nc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2s1
InChIKey: RILIRNYMMAHQIX-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 358.34, ALogP 3.67, HBA 7, HBD 1, PSA 128.27, QED 0.56
Compound (SMILES): COc1cc(/C=C(\C#N)c2nc3ccccc3s2)ccc1OCC(=O)Nc1ccccc1
InChIKey: HMCUXHFBMUPXTH-QGOAFFKASA-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 441.51, ALogP 5.39, HBA 6, HBD 1, PSA 84.24, QED 0.39
Compound (SMILES): CCN(CC)c1ccc2ccc(=O)oc2c1
InChIKey: QXAMGWKESXGGNV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 217.27, ALogP 2.64, HBA 3, HBD 0, PSA 33.45, QED 0.74
Compound (SMILES): O=S(=O)(NCc1ccccc1)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: JIPQSJMXFFTFRU-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 380.49, ALogP 1.95, HBA 4, HBD 1, PSA 83.55, QED 0.83
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=C/c1nc(O)c2ccccc2n1
InChIKey: UWMJPIRPHSUNGN-ZHACJKMWSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 301.35, ALogP 4.3, HBA 3, HBD 2, PSA 61.8, QED 0.58
Compound (SMILES): O=C(Nc1nc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)cs1)c1ccco1
InChIKey: JHERMBZHKYZGIF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 403.49, ALogP 3.44, HBA 6, HBD 1, PSA 92.51, QED 0.7
Compound (SMILES): COc1ccc(CCNc2nc(-c3ccco3)cc(C(F)(F)F)n2)cc1OC
InChIKey: DNQTUYNIQNJZPG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 393.37, ALogP 4.43, HBA 6, HBD 1, PSA 69.41, QED 0.64
Compound (SMILES): O=C(Nc1cccc(F)c1)NC1CCCCC1
InChIKey: XBECBKITPISKNU-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 236.29, ALogP 3.28, HBA 1, HBD 2, PSA 41.13, QED 0.81
Compound (SMILES): COc1cc(NC(=O)c2ccco2)c(OC)cc1NC(=O)Nc1cccc(Cl)c1
InChIKey: AYDOMLISQSHOJU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 415.83, ALogP 4.85, HBA 5, HBD 3, PSA 101.83, QED 0.53
Compound (SMILES): COc1cc(/C=C2/C(=O)N(c3ccc(Br)cc3)N=C2C)cc(OC)c1OC
InChIKey: DJJORHKATGMRML-CXUHLZMHSA-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 431.29, ALogP 4.28, HBA 5, HBD 0, PSA 60.36, QED 0.66
Compound (SMILES): c1coc(CNc2ncnc3sc4c(c23)CCCCC4)c1
InChIKey: QNLDITBIBMNEEP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 299.4, ALogP 4.17, HBA 5, HBD 1, PSA 50.95, QED 0.74
Compound (SMILES): COc1ccc(NC(=O)c2ccc3ccccc3n2)cc1S(=O)(=O)Nc1ccccc1Cl
InChIKey: XXJKHCPTIATRIH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 467.93, ALogP 4.95, HBA 5, HBD 2, PSA 97.39, QED 0.42
Compound (SMILES): CN(C)C(=O)c1ccccc1Sc1cc(Cl)ccc1Cl
InChIKey: SWRGUCHXTIJVLZ-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 326.25, ALogP 4.85, HBA 2, HBD 0, PSA 20.31, QED 0.8
Compound (SMILES): COC(=O)CSC1=C(C#N)C(c2cccc(F)c2)CC(=O)N1
InChIKey: ZOEJAKMUJXCLRG-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 320.35, ALogP 2.07, HBA 5, HBD 1, PSA 79.19, QED 0.86
Compound (SMILES): Cc1cc(NC(=O)Cn2c(=O)n(Cc3ccccc3)c(=O)c3ccccc32)no1
InChIKey: HSYYMTSXZFJKBQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 390.4, ALogP 2.15, HBA 7, HBD 1, PSA 99.13, QED 0.56
Compound (SMILES): CSc1ccccc1NC(=O)c1cc2ncc(Br)cn2n1
InChIKey: KYRNFTYBZCKYNO-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 363.24, ALogP 3.47, HBA 5, HBD 1, PSA 59.29, QED 0.72
Compound (SMILES): NC(=O)CSc1nc(-c2ccccc2Cl)ns1
InChIKey: HSPNQUSBTLGEOV-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 285.78, ALogP 2.44, HBA 5, HBD 1, PSA 68.87, QED 0.88
Compound (SMILES): O=C(CSc1nnc(C2CC2)n1Cc1ccccc1)c1cc2ccccc2o1
InChIKey: APVOBUOUZFUYFG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 389.48, ALogP 4.93, HBA 6, HBD 0, PSA 60.92, QED 0.33
Compound (SMILES): Cc1ccc(C(=O)NCCNc2nc3cc(C)c(C)cc3cc2C)cc1
InChIKey: INLVGDOETIFUOM-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for biased ligands (agonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: EC50 > 89241 nM (pChEMBL 4.048999786376953)
Descriptors: MW 347.46, ALogP 4.31, HBA 3, HBD 2, PSA 54.02, QED 0.68
Compound (SMILES): CCN1C(C)=C(C)S/C1=C1\SC(=S)N(NC(C)=O)C1=O
InChIKey: ARYGKZCPEIDHJV-LUAWRHEFSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 329.47, ALogP 2.39, HBA 6, HBD 1, PSA 52.65, QED 0.62
Compound (SMILES): CCc1c(C)sc(NC(=O)c2cc(-c3ccco3)on2)c1C#N
InChIKey: RNRZWZBHGBGRSP-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 327.37, ALogP 3.99, HBA 6, HBD 1, PSA 92.06, QED 0.78
Compound (SMILES): Nc1nc(CN2CCc3ccccc3C2)nc(Nc2ccccc2)n1
InChIKey: GONUUGSZCSXHGE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 332.41, ALogP 2.76, HBA 6, HBD 2, PSA 79.96, QED 0.76
Compound (SMILES): CCn1nc(C)c(CNC(=O)Nc2ccccc2C(=O)OC)c1C
InChIKey: GVZUDILESCHRKL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 330.39, ALogP 2.63, HBA 5, HBD 2, PSA 85.25, QED 0.83
Compound (SMILES): Cc1cc(NC(=O)c2ccccc2F)on1
InChIKey: QJLHSEPFHSODDI-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 220.2, ALogP 2.37, HBA 3, HBD 1, PSA 55.13, QED 0.84
Compound (SMILES): CC(C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1CCc1ccccc1
InChIKey: AJIJYZFXGFISDF-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 344.44, ALogP 2.17, HBA 6, HBD 1, PSA 72.68, QED 0.72
Compound (SMILES): Cc1cccc(NC(=O)Nc2cccc(Oc3c(F)c(F)c(F)c(F)c3F)c2)c1
InChIKey: IGAOXIOXHAITHC-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 408.33, ALogP 6.13, HBA 2, HBD 2, PSA 50.36, QED 0.31
Compound (SMILES): CCC1CCCCN1C(=O)CSc1nnc(-c2ccc(Cl)s2)o1
InChIKey: QYTULTZTLXPXRV-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 371.92, ALogP 4.33, HBA 6, HBD 0, PSA 59.23, QED 0.73
Compound (SMILES): CC1(C)C2CCC(C2)C1(C)NC(=O)CN1CCOCC1.Cl
InChIKey: DJDXTDUISLHNEN-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 280.41, ALogP 1.65, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): O=[N+]([O-])c1cc([N+](=O)[O-])c2c(Nc3ccccc3)n(-c3ccccc3)[n+]([O-])c2c1
InChIKey: PFRGBIMYBUYCDL-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 391.34, ALogP 3.82, HBA 7, HBD 1, PSA 130.18, QED 0.24
Compound (SMILES): NC(=O)COC(=O)c1ccccc1Nc1ccc(SC(F)F)cc1
InChIKey: GIOKBCYCNWJJTC-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 352.36, ALogP 3.39, HBA 5, HBD 2, PSA 81.42, QED 0.59
Compound (SMILES): CCN(CC)Cc1c(O)ccc2c(=O)c(-c3ccc4c(c3)OCCO4)coc12
InChIKey: GQPQCJXHGVLEOY-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 381.43, ALogP 3.78, HBA 6, HBD 1, PSA 72.14, QED 0.73
Compound (SMILES): CC(=O)Nc1ccc(OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: BZIZEUMPXJMJAC-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 336.33, ALogP 2.32, HBA 6, HBD 1, PSA 115.61, QED 0.51
Compound (SMILES): CN1CCN(Cc2ccc(Br)s2)CC1
InChIKey: ICTSOUROTZTVHN-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 275.22, ALogP 2.26, HBA 3, HBD 0, PSA 6.48, QED 0.82
Compound (SMILES): COc1ccc(N/C=C(\C#N)c2nc3ccccc3n2C)c(OC)c1
InChIKey: LUQYKMRXHKXPKT-OUKQBFOZSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 334.38, ALogP 3.57, HBA 6, HBD 1, PSA 72.1, QED 0.72
Compound (SMILES): CCN(C(=O)/C=C/c1ccc2c(c1)OCO2)c1ccccc1
InChIKey: XWUHTOOKUDCAMG-PKNBQFBNSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 295.34, ALogP 3.48, HBA 3, HBD 0, PSA 38.77, QED 0.81
Compound (SMILES): O=C(Cc1nc2ccccc2s1)c1ccc(O)cc1O
InChIKey: CXIQQTIRADBDIU-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 285.32, ALogP 3.13, HBA 5, HBD 2, PSA 70.42, QED 0.73
Compound (SMILES): CS(=O)(=O)c1nc(-c2cccs2)cc(C(F)(F)F)n1
InChIKey: OACAJASVXJLTAT-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 308.31, ALogP 2.63, HBA 5, HBD 0, PSA 59.92, QED 0.8
Compound (SMILES): CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CN1CCSCC1
InChIKey: KYKREKGDUIPZDB-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 377.47, ALogP 2.34, HBA 6, HBD 2, PSA 83.66, QED 0.75
Compound (SMILES): Fc1cccc(Oc2nc3ccccc3n3cccc23)c1
InChIKey: IGAGHFBUXFBSAK-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 278.29, ALogP 4.42, HBA 3, HBD 0, PSA 26.53, QED 0.54
Compound (SMILES): COc1cccc(CN(C)CC(=O)Nc2ccccc2C(=O)Nc2ccccc2)c1OC
InChIKey: QRWBTJPGKKOIKO-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 433.51, ALogP 4.03, HBA 5, HBD 2, PSA 79.9, QED 0.53
Compound (SMILES): O=C(NC(=S)Nc1cccc(F)c1)c1cccc([N+](=O)[O-])c1
InChIKey: CNSGTWZSUDOORU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 319.32, ALogP 2.86, HBA 4, HBD 2, PSA 84.27, QED 0.52
Compound (SMILES): CCOC(=O)c1nnc(-c2ccccc2)nc1NCc1ccccc1
InChIKey: ALNHTMIMVNUJFH-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 334.38, ALogP 3.33, HBA 6, HBD 1, PSA 77, QED 0.7
Compound (SMILES): COc1ccc(N2CCN(c3ccc(N4C(=O)CC(C)C4=O)cc3[N+](=O)[O-])CC2)cc1
InChIKey: XILGOXOZVDSEKQ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 424.46, ALogP 2.83, HBA 7, HBD 0, PSA 96.23, QED 0.41
Compound (SMILES): CC(C)(C)C1CCc2onc(C(=O)Nc3cccc(O)c3)c2C1
InChIKey: JIVYSSRXEREDAF-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 314.38, ALogP 3.78, HBA 4, HBD 2, PSA 75.36, QED 0.88
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(Cc3ccccc3)CC1)n2CC(N)=O
InChIKey: CVEXGECQGJWSOD-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 411.47, ALogP -0.77, HBA 8, HBD 2, PSA 122.25, QED 0.55
Compound (SMILES): CCCc1nc2ccccc2c(=O)n1NC(=O)c1c(O)nc2ccccc2c1O
InChIKey: FGNLIXRPHCIXIG-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 390.4, ALogP 2.69, HBA 7, HBD 3, PSA 117.34, QED 0.49
Compound (SMILES): COc1cc2c(cc1NC(=O)C(c1ccccc1)c1ccccc1)CCCC2
InChIKey: WPGMCEKTWKYFMJ-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 371.48, ALogP 5.34, HBA 2, HBD 1, PSA 38.33, QED 0.66
Compound (SMILES): COc1cccc2cc(-c3ccnc(S)n3)oc12
InChIKey: SVIDSHZMSOCYSJ-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 258.3, ALogP 3.19, HBA 5, HBD 1, PSA 48.15, QED 0.57
Compound (SMILES): COc1ccc(-c2nnc(S)n2-c2cc(OC)ccc2OC)cc1
InChIKey: GHWQZZXJUNWTIJ-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 343.41, ALogP 3.25, HBA 7, HBD 1, PSA 58.4, QED 0.72
Compound (SMILES): CCCCCCNCc1cccc(Br)c1.Cl
InChIKey: BXWLCCYRMYWIMC-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 270.21, ALogP 4.12, HBA 1, HBD 1, PSA 12.03, QED 0.73
Compound (SMILES): Cc1c(C(=O)NC(=S)Nc2ccc(NC(=O)c3cccs3)cc2)oc2ccccc12
InChIKey: DQZOPFWMKJPXDM-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 435.53, ALogP 5.18, HBA 5, HBD 3, PSA 83.37, QED 0.38
Compound (SMILES): O=C(CCN1C(=O)c2ccccc2C1=O)Nc1ccc(-c2cn3ccsc3n2)cc1
InChIKey: XIKNXKGWUDXLFC-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 416.46, ALogP 3.69, HBA 6, HBD 1, PSA 83.78, QED 0.5
Compound (SMILES): Cc1nc2ccc(NC(=O)Cc3ccccc3F)cc2s1
InChIKey: LAASDDQVSZOKGL-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 300.36, ALogP 3.93, HBA 3, HBD 1, PSA 41.99, QED 0.8
Compound (SMILES): Cc1ccc(C(=O)C[n+]2cc(Br)cc(Br)c2)cc1.[Br-]
InChIKey: MQFUVWNBBCFLPX-UHFFFAOYSA-M
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  11366.25 nM (pChEMBL 4.943999767303467)
Descriptors: MW 370.06, ALogP 3.69, HBA 1, HBD 0, PSA 20.95, QED 0.6
Compound (SMILES): Cc1ccc(CNC(=O)/C(C#N)=C\c2ccc(N(C)C)cc2)cc1
InChIKey: OIIOPJDJEKVVEW-PDGQHHTCSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 319.41, ALogP 3.28, HBA 3, HBD 1, PSA 56.13, QED 0.68
Compound (SMILES): COC(=O)c1ccc(COc2ccccc2/C=C(\C#N)C(=O)Nc2c(C)cc(C)cc2C)cc1
InChIKey: ZXYLDMQCXNEDFR-BUVRLJJBSA-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 454.53, ALogP 5.52, HBA 5, HBD 1, PSA 88.42, QED 0.29
Compound (SMILES): CCCCNC(=O)Cn1c2c(c(-c3ccccc3Cl)cc1=O)CCC2
InChIKey: USWPGZWJWJRKNS-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 358.87, ALogP 3.57, HBA 3, HBD 1, PSA 51.1, QED 0.8
Compound (SMILES): Cc1cccc2cc3c(N)c(C#N)sc3nc12
InChIKey: MUWMCMNRTNFPQD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 239.3, ALogP 3.21, HBA 4, HBD 1, PSA 62.7, QED 0.65
Compound (SMILES): O=C(NN1CCOCC1)c1cc(-c2cccs2)nc2ccccc12
InChIKey: WNQVDJZNIWVZNO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 339.42, ALogP 2.94, HBA 5, HBD 1, PSA 54.46, QED 0.8
Compound (SMILES): Cc1cccnc1Nc1nc(-c2ccc(O)cc2)cs1
InChIKey: GIPWERARCKOCIU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 283.36, ALogP 3.96, HBA 5, HBD 2, PSA 58.04, QED 0.76
Compound (SMILES): CCCS(=O)(=O)N1CCCC(C(=O)N2CCC(Cc3ccccc3)CC2)C1
InChIKey: ANDSXDKABIYGPB-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 392.57, ALogP 2.92, HBA 3, HBD 0, PSA 57.69, QED 0.75
Compound (SMILES): COC(=O)c1sc(NC(=S)NC(=O)c2cccc(Br)c2)nc1C
InChIKey: WWPAXXYHPWPDBK-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 414.31, ALogP 3.13, HBA 6, HBD 2, PSA 80.32, QED 0.59
Compound (SMILES): COC(=O)c1ccc(Oc2coc3cc(OCc4cnn(-c5ccccc5)c4)ccc3c2=O)cc1
InChIKey: GALHDRPREXXACI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 468.47, ALogP 5.14, HBA 8, HBD 0, PSA 92.79, QED 0.31
Compound (SMILES): Cn1c(=O)c2c(nc(CN3CCN(c4ccccc4)CC3)n2Cc2c(F)cccc2Cl)n(C)c1=O
InChIKey: XQWDZCQZXORVTL-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 496.97, ALogP 2.6, HBA 8, HBD 0, PSA 68.3, QED 0.42
Compound (SMILES): CC1CCc2sc(-c3nnc(S)o3)cc2C1
InChIKey: MTQXIHOGDKIHRU-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 252.36, ALogP 3.21, HBA 5, HBD 1, PSA 38.92, QED 0.79
Compound (SMILES): C=CCNC(=O)/C(C#N)=C\c1cc(Cl)c(OCC)c(OC)c1
InChIKey: XWLUDWGRJMGRPQ-GHXNOFRVSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 320.78, ALogP 2.96, HBA 4, HBD 1, PSA 71.35, QED 0.48
Compound (SMILES): COC(=O)c1ccccc1NC(=O)C12CC3CC(C1)CC(n1cnc(Cl)n1)(C3)C2
InChIKey: VWYODXVPXYOCPE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 414.89, ALogP 3.65, HBA 6, HBD 1, PSA 86.11, QED 0.77
Compound (SMILES): CC(=O)NCCn1c(SCc2cc(=O)n3cc(Cl)ccc3n2)nc2ccccc2c1=O
InChIKey: RVOVVVWXCRDRHS-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 455.93, ALogP 2.49, HBA 8, HBD 1, PSA 98.36, QED 0.35
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1
InChIKey: SUETYZFUQIDDPD-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 396.49, ALogP 2.28, HBA 5, HBD 1, PSA 92.78, QED 0.81
Compound (SMILES): COc1ccc(OC)c(CN2CCC(Cc3ccccc3)CC2)c1.O=C(O)C(=O)O
InChIKey: YACVIZPFYLHRPI-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 325.45, ALogP 4.16, HBA 3, HBD 0, PSA 21.7, QED 0.8
Compound (SMILES): COc1ccc(NC(=O)c2[nH]cnc2C(=O)NCC(=O)OC(C)(C)C)cc1
InChIKey: SYPMGAWIEWCDEG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 374.4, ALogP 1.74, HBA 6, HBD 3, PSA 122.41, QED 0.66
Compound (SMILES): Cc1nc(NC(=S)NC(=O)c2cncc(Br)c2)ccc1Br
InChIKey: BLLLNGMTPPPREZ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 430.13, ALogP 3.44, HBA 4, HBD 2, PSA 66.91, QED 0.72
Compound (SMILES): CSc1ccc(/C=C(\C#N)C(=O)Nc2cccc(C)c2)cc1
InChIKey: YYQVQZHCKQIBBF-RVDMUPIBSA-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 308.41, ALogP 4.26, HBA 3, HBD 1, PSA 52.89, QED 0.52
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1
InChIKey: UEZDHCZKYJJGJF-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 463.99, ALogP 3.14, HBA 5, HBD 1, PSA 78.95, QED 0.71
Compound (SMILES): Cc1cc(C(C)(C)C)cc(S(=O)(=O)Nc2ccc(O)c(C(=O)O)c2)c1C
InChIKey: UTLSNXSHWQOXQS-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 377.46, ALogP 3.81, HBA 4, HBD 3, PSA 103.7, QED 0.7
Compound (SMILES): O=C(Cn1cnc2c(oc3ccccc32)c1=O)NCc1ccco1
InChIKey: QZZWEWQEZZICJG-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 323.31, ALogP 2.05, HBA 6, HBD 1, PSA 90.27, QED 0.62
Compound (SMILES): NC(=O)[C@H]1CC2(CC(c3cccc(NC(=O)COc4ccc(Cl)cc4)c3)=NO2)CN1C(=O)CC(c1ccccc1)c1ccccc1
InChIKey: BGXZPXNTQICWOW-NQUIPPIDSA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P65502
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay. (Class of assay: confirmatory) 
Measurement: IC50  12700 nM (pChEMBL 4.895999908447266)
Descriptors: MW 637.14, ALogP 5.53, HBA 6, HBD 2, PSA 123.32, QED 0.24
Compound (SMILES): CN(C)C(=O)COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cccs1
InChIKey: FVWUAVLSSJRING-ZHACJKMWSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 381.46, ALogP 3.25, HBA 6, HBD 0, PSA 64.43, QED 0.49
Compound (SMILES): CCOC(=O)c1cc2sccc2n1CCCN1C(=O)c2ccccc2C1=O
InChIKey: IIAFMFDMAAOKNG-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 382.44, ALogP 3.57, HBA 6, HBD 0, PSA 68.61, QED 0.48
Compound (SMILES): COc1ccc(N=C(S)NCc2ccc(Cl)cc2)c(OC)c1
InChIKey: LXKYCQKMBZUNJK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 336.84, ALogP 4.06, HBA 3, HBD 2, PSA 42.85, QED 0.49
Compound (SMILES): COc1cc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc([N+](=O)[O-])c1O
InChIKey: UPVSSGFVFPRGOP-NVNXTCNLSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 420.83, ALogP 4.2, HBA 7, HBD 1, PSA 109.98, QED 0.44