lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCc1ccccc1)NNc1cc(N2CCCCC2)nc(N2CCCCC2)n1
InChIKey: JZRIETCEGKDUCH-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2582, AID2599]
Measurement: IC50 = 35700 nM (pChEMBL 4.449999809265137)
Descriptors: MW 408.55, ALogP 3.53, HBA 6, HBD 2, PSA 73.39, QED 0.68
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2ccc(CN3CCS(=O)(=O)CC3)cc2)cc1
InChIKey: CLCZTVMOYKLEKO-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 400.54, ALogP 3.47, HBA 4, HBD 1, PSA 66.48, QED 0.85
Compound (SMILES): O=C(Nc1nc2c(s1)CN(Cc1ccccc1)CC2)C1CCCC1
InChIKey: UYEPDTLIILYSED-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 341.48, ALogP 3.83, HBA 4, HBD 1, PSA 45.23, QED 0.92
Compound (SMILES): CCC(=O)Nc1ccc(-c2nc3ccccc3c(=O)o2)cc1
InChIKey: WTSWFEUKDYJPPN-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 294.31, ALogP 3.2, HBA 4, HBD 1, PSA 72.2, QED 0.8
Compound (SMILES): Nc1ncnc(Sc2ncccn2)c1[N+](=O)[O-]
InChIKey: KWBSPFVDEQNNLW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 250.24, ALogP 0.91, HBA 8, HBD 1, PSA 120.72, QED 0.37
Compound (SMILES): Cc1cccc(-n2c(Cc3ccccc3)nnc2SCc2nc(-c3cccs3)no2)c1
InChIKey: MGABSNCRTQUOBE-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 445.57, ALogP 5.57, HBA 8, HBD 0, PSA 69.63, QED 0.31
Compound (SMILES): Cc1cccc(C(=O)N2CCc3cc(-c4nc(NC(=O)Cn5nnc6ccccc6c5=O)sc4C)ccc32)c1
InChIKey: WNAILOBYUQMMJV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 536.62, ALogP 4.37, HBA 8, HBD 1, PSA 110.08, QED 0.36
Compound (SMILES): COC(=O)C(Cc1ccc(O)cc1)NC(=O)c1ccccc1OC
InChIKey: YKTZQBUHZFJOGN-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 329.35, ALogP 1.91, HBA 5, HBD 2, PSA 84.86, QED 0.79
Compound (SMILES): Cc1cccc(-c2nc3c(c(SCC(N)=O)n2)CCCC3)c1
InChIKey: ZPXBKQHHIPXSQZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 313.43, ALogP 2.91, HBA 4, HBD 1, PSA 68.87, QED 0.7
Compound (SMILES): O=C(O)c1ncn(Cc2ccc(Br)cc2)c1C(=O)O
InChIKey: CUSOITOQLPMJNP-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 325.12, ALogP 2.09, HBA 4, HBD 2, PSA 92.42, QED 0.9
Compound (SMILES): COc1cccc(CNc2ccc3[nH]c(O)nc3c2)c1OCc1ccccc1
InChIKey: KVBFLZBMKSTRJR-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  16480 nM (pChEMBL 4.7829999923706055)
Descriptors: MW 375.43, ALogP 4.47, HBA 5, HBD 3, PSA 79.4, QED 0.44
Compound (SMILES): CCOc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)CC)cc1
InChIKey: PPZGNWWWZZQUBL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 352.39, ALogP 4.43, HBA 4, HBD 2, PSA 80.57, QED 0.69
Compound (SMILES): CC(C)Cn1c(=O)c2c(nc3n2CCCN3CCc2ccccc2)n(C)c1=O
InChIKey: UMVCCZPCNJAWRF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 381.48, ALogP 2.01, HBA 7, HBD 0, PSA 65.06, QED 0.68
Compound (SMILES): COc1ccc(NC(=O)C(Cc2ccccc2)n2cccc2)c(OC)c1
InChIKey: CBZVBJZXIZWHKG-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 350.42, ALogP 3.93, HBA 4, HBD 1, PSA 52.49, QED 0.7
Compound (SMILES): CCOC(=O)CC(=O)CSc1nc2c(cc1C#N)CCCCCC2
InChIKey: URHPJRCWCJINNC-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 346.45, ALogP 3.23, HBA 6, HBD 0, PSA 80.05, QED 0.45
Compound (SMILES): CC1CCCC(C)N1C(=O)Cn1cc(C#N)c2ccccc21
InChIKey: ODLUVKIDPKHFKE-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 295.39, ALogP 3.3, HBA 3, HBD 0, PSA 49.03, QED 0.85
Compound (SMILES): CCOc1cccc(=O)c2c(C)n(-c3ccc(C(=O)O)cc3)c(C)c12
InChIKey: CRUYZMAOBHSDEY-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 337.38, ALogP 3.7, HBA 4, HBD 1, PSA 68.53, QED 0.79
Compound (SMILES): COc1cc(C2c3cc4c(cc3C(OC(C)=O)[C@H]3COC(=O)C23)OCO4)cc(OC)c1OC
InChIKey: SASVNKPCTLROPQ-VZCIEFFHSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 456.45, ALogP 2.98, HBA 9, HBD 0, PSA 98.75, QED 0.63
Compound (SMILES): COc1ccc(/C=C\C(=O)CC(O)(c2ccccc2)C(F)(F)F)cc1
InChIKey: MOJZHZLCHIGRNF-YFHOEESVSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 350.34, ALogP 4.12, HBA 3, HBD 1, PSA 46.53, QED 0.8
Compound (SMILES): CC(=O)C1=C(C)N(Cc2ccccc2)C(=O)N[C@@H]1c1cccc(C(F)(F)F)c1
InChIKey: FAJDCVAKYCNQSZ-LJQANCHMSA-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 388.39, ALogP 4.83, HBA 2, HBD 1, PSA 49.41, QED 0.82
Compound (SMILES): Cn1c(=O)c(-c2cccs2)nc2cnc(N3CCOCC3)nc21
InChIKey: BJYHXSAMPDBPAD-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 329.39, ALogP 1.29, HBA 8, HBD 0, PSA 73.14, QED 0.71
Compound (SMILES): O=C(Cn1cnc2ccccc2c1=O)Nc1ccc2c(c1)OCCO2
InChIKey: SQGFIEJZIAMDTB-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 337.34, ALogP 1.81, HBA 6, HBD 1, PSA 82.45, QED 0.79
Compound (SMILES): COc1cc(OC)cc(-n2c(=O)c3sccc3n(Cc3ccc(F)cc3)c2=O)c1
InChIKey: KZVCHXNSWLBWPB-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 412.44, ALogP 3.42, HBA 7, HBD 0, PSA 62.46, QED 0.5
Compound (SMILES): COc1cc(CN2CCN(c3cccc(C)c3C)CC2)cc(Br)c1O
InChIKey: QANPJOOBDBRKDL-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 405.34, ALogP 4.1, HBA 4, HBD 1, PSA 35.94, QED 0.83
Compound (SMILES): CCOC(=O)Cc1csc(NS(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3CC)n1
InChIKey: CTOPNOXKOUGUNE-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 445.52, ALogP 3.18, HBA 7, HBD 1, PSA 105.67, QED 0.56
Compound (SMILES): CCOc1cccc(/C=C/c2cc(C(=O)O)c3ccccc3n2)c1OC
InChIKey: FXPJBNYBWUYSNA-VAWYXSNFSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 349.39, ALogP 4.51, HBA 4, HBD 1, PSA 68.65, QED 0.71
Compound (SMILES): Cc1ccc(Nc2nc(COC(=O)COc3ccc(C=O)cc3)cs2)cc1
InChIKey: XPDAVXLVGXYYMR-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 382.44, ALogP 4.13, HBA 7, HBD 1, PSA 77.52, QED 0.47
Compound (SMILES): CCC(C)NC(=O)Nc1ccc2c(c1)N(C)C(=O)c1ccccc1S2
InChIKey: ANQMJVPVVXLRBE-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 355.46, ALogP 4.35, HBA 3, HBD 2, PSA 61.44, QED 0.86
Compound (SMILES): COc1cccc(Cn2c(=O)cc(C)c3c(C)nn(-c4ccc(C)cc4)c32)c1
InChIKey: KFUFSVJUSIDBFD-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 373.46, ALogP 4.17, HBA 5, HBD 0, PSA 49.05, QED 0.54
Compound (SMILES): CC1(C)CC(=O)C(C(=O)/C=C/NCCc2ccccc2)C(=O)C1
InChIKey: RFMBAZVOLOQNBX-PKNBQFBNSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 7797 nM (pChEMBL 5.110000133514404)
Descriptors: MW 313.4, ALogP 2.48, HBA 4, HBD 1, PSA 63.24, QED 0.5
Compound (SMILES): CC(Oc1cccc(Cl)c1)C(=O)Nc1ccncc1
InChIKey: NYJHVTCNAGRGLU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 276.72, ALogP 3.14, HBA 3, HBD 1, PSA 51.22, QED 0.93
Compound (SMILES): COc1ccc([C@@H]2[C@H]3CN(C(C)=O)CC=C3C(C#N)=C(N)C2(C#N)C#N)c2ccccc12
InChIKey: JKQGNOSEFIWBII-JTHBVZDNSA-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 423.48, ALogP 3.12, HBA 6, HBD 1, PSA 126.93, QED 0.79
Compound (SMILES): O=c1c2ccc([N+](=O)[O-])c3cccc(c32)c2nc3ccccc3n12
InChIKey: JLAHLIKOBNNHKO-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 315.29, ALogP 3.5, HBA 5, HBD 0, PSA 77.51, QED 0.35
Compound (SMILES): COc1ccccc1-c1cnn2c(NC3CCCC3)cc(C)nc12
InChIKey: YHEWULVGLYZFHD-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 322.41, ALogP 4.07, HBA 5, HBD 1, PSA 51.45, QED 0.79
Compound (SMILES): O=C(NCCc1ccc(F)cc1)Nc1ccc([N+](=O)[O-])cc1
InChIKey: JEVQMZGWORVDKW-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 303.29, ALogP 3.1, HBA 3, HBD 2, PSA 84.27, QED 0.66
Compound (SMILES): COc1ccc(N2C(=O)C3CCCN3C2c2ccc(Cl)cc2)cc1
InChIKey: RETFPVAKHLMRAT-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 342.83, ALogP 3.86, HBA 3, HBD 0, PSA 32.78, QED 0.85
Compound (SMILES): O=C(COc1ccccc1)OCC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: FZFSDNBQRRVMFW-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1966, AID2569]
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 417.48, ALogP 2.67, HBA 6, HBD 0, PSA 89.98, QED 0.48
Compound (SMILES): Cc1oc(-c2ccccc2Cl)nc1CSCC(=O)NC1CCCC1
InChIKey: AGBJXOVRVBYBFA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 364.9, ALogP 4.6, HBA 4, HBD 1, PSA 55.13, QED 0.81
Compound (SMILES): CCOC(=O)COc1ccc(C(=O)Nc2cccc(Cl)c2C)cc1
InChIKey: OJSVAUDZYGFRDI-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 347.8, ALogP 3.84, HBA 4, HBD 1, PSA 64.63, QED 0.81
Compound (SMILES): Cc1ccc(Cc2nc3ccccc3nc2SCC(=O)N2CCN(c3ccccc3F)CC2)cc1
InChIKey: XVTUTVBXHPGJSM-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 486.62, ALogP 5.11, HBA 5, HBD 0, PSA 49.33, QED 0.35
Compound (SMILES): Cc1ccc(SCCCn2cnc3ccccc3c2=O)cc1
InChIKey: QQBBABXOIPOMOY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 310.42, ALogP 3.89, HBA 4, HBD 0, PSA 34.89, QED 0.53
Compound (SMILES): Clc1ccc(CSc2ncn(-c3ccccc3)n2)cc1
InChIKey: OILZYNLAPXZVGP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 301.8, ALogP 4.21, HBA 4, HBD 0, PSA 30.71, QED 0.68
Compound (SMILES): Cc1ccccc1Nc1c(-c2ccccc2O)nc2sccn12
InChIKey: HMGNQSPSDRGNKH-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 321.41, ALogP 4.82, HBA 5, HBD 2, PSA 49.56, QED 0.57
Compound (SMILES): COC(=O)c1n[nH]c(NC(=O)c2ccccc2)n1
InChIKey: AHBGDSREPWVVFA-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa Dose Response Confirmation from Single Well HTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID701]
Measurement: IC50  92.45 nM (pChEMBL 7.033999919891357)
Descriptors: MW 246.23, ALogP 0.84, HBA 5, HBD 2, PSA 96.97, QED 0.78
Compound (SMILES): Cc1cccc(NS(=O)(=O)c2cc3c(cc2C)n(C)c(=O)c(=O)n3C)c1
InChIKey: DTWIPAYYYAMZBV-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 373.43, ALogP 1.65, HBA 6, HBD 1, PSA 90.17, QED 0.71
Compound (SMILES): COc1cccc(CN(C)CC(=O)Nc2cccc3ccccc23)c1.O=C(O)C(=O)O
InChIKey: JUQDVCNWTNJLFA-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 334.42, ALogP 3.92, HBA 3, HBD 1, PSA 41.57, QED 0.74
Compound (SMILES): O=C(c1ccc(Cn2c(=O)[nH]c3ccccc3c2=O)cc1)N1CCN(c2ccccc2)CC1
InChIKey: IGDCKRNSWXEZDI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 = 7969 nM (pChEMBL 5.099999904632568)
Descriptors: MW 440.5, ALogP 2.7, HBA 5, HBD 1, PSA 78.41, QED 0.53
Compound (SMILES): NNC(=O)CCN(Cc1ccco1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: CWQPEFIWHAYHFJ-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 357.82, ALogP 1.5, HBA 5, HBD 2, PSA 105.64, QED 0.44
Compound (SMILES): O=C(NCCOc1ccccc1)c1cc(C(=O)NCCOc2ccccc2)cc([N+](=O)[O-])c1
InChIKey: MSICLLJJNBVACS-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 449.46, ALogP 3.21, HBA 6, HBD 2, PSA 119.8, QED 0.26
Compound (SMILES): Cc1ccc(-c2nc3ncccc3o2)cc1NC(=O)Cc1ccc(Cl)cc1
InChIKey: NATSALATMWNWDZ-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 377.83, ALogP 5.03, HBA 4, HBD 1, PSA 68.02, QED 0.54
Compound (SMILES): Cc1cc(C)n2c(-c3ccccc3Cl)nnc2n1
InChIKey: RINDMJQNQSEMPK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 258.71, ALogP 3.06, HBA 4, HBD 0, PSA 43.08, QED 0.67
Compound (SMILES): O=C1CC(/C=C/c2cccnc2)=Nc2ccccc2N1
InChIKey: HOUPCYIHAUIMND-BQYQJAHWSA-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 263.3, ALogP 3.21, HBA 3, HBD 1, PSA 54.35, QED 0.9
Compound (SMILES): COc1cccc(-c2csc3nnc(SCC(=O)NCc4cccs4)n23)c1
InChIKey: AHMJDVOPDWYUPC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 416.55, ALogP 3.94, HBA 8, HBD 1, PSA 68.52, QED 0.46
Compound (SMILES): COc1ccccc1C1C(C(=O)c2ccccc2)=C(O)C(=O)N1CC(C)C
InChIKey: HWBAHSWPYPPHEV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 365.43, ALogP 3.93, HBA 4, HBD 1, PSA 66.84, QED 0.79
Compound (SMILES): O=C(Nc1cccc(F)c1)c1sc(Cl)nc1-c1ccccc1
InChIKey: IVZSEDHGDWFHPU-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 332.79, ALogP 4.85, HBA 3, HBD 1, PSA 41.99, QED 0.74
Compound (SMILES): COc1ccc(C(=O)Cc2cnn(-c3ccccc3)c2)c(O)c1
InChIKey: FVCLGIKIYIZQOE-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 308.34, ALogP 3.01, HBA 5, HBD 1, PSA 64.35, QED 0.74
Compound (SMILES): CC(C)c1nc(S)n(-c2ccccc2)n1
InChIKey: LJGXJWLGMAKTTJ-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 219.31, ALogP 2.68, HBA 4, HBD 1, PSA 30.71, QED 0.79
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)c2cc3c(-c4ccc(OC)c(OC)c4)nn(C)c3s2)CC1
InChIKey: LPUPXTWCJAOWGV-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 472.57, ALogP 3.67, HBA 8, HBD 1, PSA 94.92, QED 0.59
Compound (SMILES): CCOC(=O)CSc1cccc2cccnc12
InChIKey: KUZAWDRHHATKNE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 247.32, ALogP 2.89, HBA 4, HBD 0, PSA 39.19, QED 0.61
Compound (SMILES): CSc1cccc(-c2nnc(NC(=O)c3ccc4c(c3)OCCO4)o2)c1
InChIKey: WTQITDFYMRHWFB-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 369.4, ALogP 3.48, HBA 7, HBD 1, PSA 86.48, QED 0.7
Compound (SMILES): CC/C(=C/c1ccccc1)c1cccc2[nH]c3c(OC)cccc3c12
InChIKey: XASRPVBJOWQANP-ICFOKQHNSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 2492 nM (pChEMBL 5.599999904632568)
Descriptors: MW 327.43, ALogP 6.28, HBA 1, HBD 1, PSA 25.02, QED 0.44
Compound (SMILES): COc1ccc(-c2[nH]c(-c3ccc(Cl)cc3)nc2SCC(=O)NCC2CCCO2)cc1
InChIKey: AWFJVVIOWBLACB-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 457.98, ALogP 4.79, HBA 5, HBD 2, PSA 76.24, QED 0.48
Compound (SMILES): CC1(C)Cc2nc3sc(C(=O)NCCCO)c(N)c3cc2CO1
InChIKey: OQDQZXPQRMYTFU-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 335.43, ALogP 1.84, HBA 6, HBD 3, PSA 97.47, QED 0.74
Compound (SMILES): O=C(/C=C/c1ccc([N+](=O)[O-])s1)N1CCCC1
InChIKey: UDSVOHWDGMFOHN-HWKANZROSA-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 252.29, ALogP 2.29, HBA 4, HBD 0, PSA 63.45, QED 0.47
Compound (SMILES): Cc1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2C(F)(F)F)cc1S(=O)(=O)N1CCOCC1
InChIKey: UZACIWIZHXODOX-IBGZPJMESA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 561.6, ALogP 2.83, HBA 6, HBD 1, PSA 113.09, QED 0.58
Compound (SMILES): COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)CSc1nc(O)cc(C)c1C#N
InChIKey: MFQIKVMNEDPWQM-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 478.53, ALogP 3.97, HBA 8, HBD 3, PSA 133.57, QED 0.41
Compound (SMILES): Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cccs3)cc2)CC1
InChIKey: SELMPWQVFBNUPC-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 = 10848 nM (pChEMBL 4.960000038146973)
Descriptors: MW 464.62, ALogP 4.15, HBA 5, HBD 2, PSA 64.68, QED 0.57
Compound (SMILES): Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)c3cccc(OC(C)C)c3)cc2)CC1
InChIKey: ZIQOTPFVJFBXON-UHFFFAOYSA-N
Target: Interleukin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10145
Assay: PubChem BioAssay. Dose Response confirmation of uHTS small molecule hits for cystic fibrosis induced NFkb Inhibitors in a PAF-induced IL8 counterscreen. (Class of assay: confirmatory) 
Measurement: IC50  39600 nM (pChEMBL 4.4019999504089355)
Descriptors: MW 457.57, ALogP 5, HBA 4, HBD 1, PSA 61.88, QED 0.57
Compound (SMILES): CCCOc1ccc(C(CC(=O)O)NC(=O)c2sc3ccccc3c2Cl)cc1
InChIKey: RNRQDNIUQFKRIJ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 417.91, ALogP 5.29, HBA 4, HBD 2, PSA 75.63, QED 0.52
Compound (SMILES): Fc1ccc(Cn2nnnc2CN2CCN(C3CCCCC3)CC2)cc1
InChIKey: JRAIDRGFUMJFMZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 358.47, ALogP 2.31, HBA 6, HBD 0, PSA 50.08, QED 0.82
Compound (SMILES): CCOc1ccc(-c2cc(CCCC(=O)NCc3cccnc3)no2)cc1
InChIKey: RMXSQFGUZZHXRB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 365.43, ALogP 3.77, HBA 5, HBD 1, PSA 77.25, QED 0.62
Compound (SMILES): CCc1ccccc1NC(=O)c1nnn(Cc2ccc(Cl)cc2)c1N
InChIKey: BLAXJKRHTDOHKM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 355.83, ALogP 3.38, HBA 5, HBD 2, PSA 85.83, QED 0.73
Compound (SMILES): O=C(Nc1ccccc1OC(F)F)c1oc2ccccc2c1COc1ccccc1
InChIKey: VIJOXXARTLZMMS-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 409.39, ALogP 5.87, HBA 4, HBD 1, PSA 60.7, QED 0.41
Compound (SMILES): COCCn1c(SCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)nc2ccccc21
InChIKey: OEOBDIBAGJRHBM-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 490.61, ALogP 2.43, HBA 8, HBD 1, PSA 102.76, QED 0.46
Compound (SMILES): N=C(CS(=O)(=O)c1ccccn1)NOC(=O)c1ccccc1Cl
InChIKey: YXVTVIXYGSZUGU-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 353.79, ALogP 1.85, HBA 6, HBD 2, PSA 109.21, QED 0.49
Compound (SMILES): CCC(=O)NC(Nc1ncc(C)s1)(C(=O)OC)C(F)(F)F
InChIKey: ISFOVPKSDHNHOV-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 325.31, ALogP 1.82, HBA 6, HBD 2, PSA 80.32, QED 0.64
Compound (SMILES): Cc1ccc(-c2nc(-c3nccc4ccccc34)oc2-c2ccccc2)cc1
InChIKey: IOAOVPFXAIBMCW-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 362.43, ALogP 6.53, HBA 3, HBD 0, PSA 38.92, QED 0.37
Compound (SMILES): CCC(C)N=C(S)NNC(=O)c1ccc(C(C)(C)C)cc1
InChIKey: RUJKTSSBRVCSAY-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 307.46, ALogP 3.3, HBA 2, HBD 3, PSA 53.49, QED 0.35
Compound (SMILES): CSc1ccccc1NC(=O)CN(c1ccccc1)S(=O)(=O)N(C)C
InChIKey: VVMUYWMRWCKYQN-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 379.51, ALogP 2.66, HBA 4, HBD 1, PSA 69.72, QED 0.75
Compound (SMILES): O=C(NCCn1cc(SCc2ccc(C(F)(F)F)cc2)c2ccccc21)c1cccs1
InChIKey: INXUBZZTSFBATM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 460.55, ALogP 6.44, HBA 4, HBD 1, PSA 34.03, QED 0.32
Compound (SMILES): O=C(CSc1nnc(Cc2cccs2)n1Cc1ccco1)Nc1ccc(Cl)cc1Cl
InChIKey: POKZHCQXNPREEI-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 479.41, ALogP 5.61, HBA 7, HBD 1, PSA 72.95, QED 0.33
Compound (SMILES): O=C(O)Cc1ccc(C(=O)c2ccccc2F)s1
InChIKey: VJPVYTCBVKLUMH-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 264.28, ALogP 2.75, HBA 3, HBD 1, PSA 54.37, QED 0.86
Compound (SMILES): Cc1cc[n+](CCC(=O)O)c2ccccc12.[Br-]
InChIKey: GXDRXHMZEOHKLM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 216.26, ALogP 1.91, HBA 1, HBD 1, PSA 41.18, QED 0.8
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)c1cc(COc2c(F)cccc2F)on1
InChIKey: YDEZOBQZMGRAFB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 388.33, ALogP 3.19, HBA 6, HBD 1, PSA 82.82, QED 0.7
Compound (SMILES): CN(C)c1ccc(C(c2nnnn2CCOC(=O)Nc2ccc(Cl)cc2)N2CCOCC2)cc1
InChIKey: XKENEBBNLDNBCT-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 485.98, ALogP 3.06, HBA 9, HBD 1, PSA 97.64, QED 0.52
Compound (SMILES): CCCCCSc1nnc(-c2cc(Br)ccc2N)c(O)n1
InChIKey: FJJKQLFAHYKCNS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 369.29, ALogP 3.87, HBA 6, HBD 2, PSA 84.92, QED 0.46
Compound (SMILES): COc1ccc2nc(NC(=O)C(NS(=O)(=O)c3cccs3)C(C)C)sc2c1
InChIKey: HGOOYRMIPRDGGV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 425.56, ALogP 3.31, HBA 7, HBD 2, PSA 97.39, QED 0.61
Compound (SMILES): O=S(=O)(NCc1ccncc1)c1ccc(S(=O)(=O)NCC2CCCO2)cc1
InChIKey: ZZWPVDJUTSXSOZ-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 411.51, ALogP 1.02, HBA 6, HBD 2, PSA 114.46, QED 0.67
Compound (SMILES): CC(C)Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)no1
InChIKey: HRRDYLFFGXEPIH-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 331.39, ALogP 2.97, HBA 4, HBD 0, PSA 49.58, QED 0.86
Compound (SMILES): CN(C)S(=O)(=O)Oc1cccc(C(=O)Nc2ccc(Cl)cc2)c1
InChIKey: HEVAISJKFSCVHX-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Dose response cell-based assay to measure STAT3 inhibition. (Class of assay: confirmatory) [Related pubchem assays: 920, 1317, 1265, 1308, 862 ]
Measurement: IC50 = 5227 nM (pChEMBL 5.28000020980835)
Descriptors: MW 354.82, ALogP 2.78, HBA 4, HBD 1, PSA 75.71, QED 0.9
Compound (SMILES): CCOc1cc(C)c(S(=O)(=O)NC2CCCCC2)cc1C
InChIKey: NLTZYYGJAAYHIK-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 311.45, ALogP 3.31, HBA 3, HBD 1, PSA 55.4, QED 0.91