lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(/C=C/C2=NN(C)C(=O)CC2)cc1
InChIKey: WEWIIGRQOVQDCT-ZZXKWVIFSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 244.29, ALogP 2.32, HBA 3, HBD 0, PSA 41.9, QED 0.82
Compound (SMILES): COc1ccc(OC)c(-c2c(C#N)c(S)nc3c2CCCC3)c1
InChIKey: BLWVWCSRJGYGJV-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 326.42, ALogP 3.8, HBA 5, HBD 1, PSA 55.14, QED 0.87
Compound (SMILES): CCn1nc(NC(=O)c2ccccn2)c2cc3cc(C)ccc3nc21
InChIKey: PDYNCVZDGNMFPF-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 331.38, ALogP 3.56, HBA 5, HBD 1, PSA 72.7, QED 0.62
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)Cn2cccc2)cc1
InChIKey: HBGKNGXGHASARO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 272.3, ALogP 2.3, HBA 4, HBD 1, PSA 60.33, QED 0.85
Compound (SMILES): CCN1C2=C(C(=O)CCC2)C(c2ccc(O)c(Br)c2)C2=C1CCCC2=O
InChIKey: WTFPCSHWPHQJGL-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 416.32, ALogP 4.59, HBA 4, HBD 1, PSA 57.61, QED 0.77
Compound (SMILES): C=CCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1cc(OC)c(OC)c(OC)c1)C2
InChIKey: UWKSOACRIMXRFX-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 399.44, ALogP 3.6, HBA 6, HBD 1, PSA 86.85, QED 0.57
Compound (SMILES): COc1cc(/C=C/[N+](=O)[O-])ccc1OC(=O)c1cccnc1
InChIKey: KKVVHBHJHDOMJJ-SOFGYWHQSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 300.27, ALogP 2.56, HBA 6, HBD 0, PSA 91.56, QED 0.36
Compound (SMILES): N#CCCN1CCN(C(=S)c2ccc(-c3cc(Cl)ccc3Cl)o2)CC1
InChIKey: BCEZYKQVRQNKSZ-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 394.33, ALogP 4.46, HBA 4, HBD 0, PSA 43.41, QED 0.72
Compound (SMILES): COc1ccc(NC(=O)N(Cc2cc3cc(OC)ccc3nc2O)CC2CCCO2)cc1
InChIKey: MPGZBWQAZCJJJT-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 437.5, ALogP 4.17, HBA 6, HBD 2, PSA 93.15, QED 0.58
Compound (SMILES): Cc1ccc2nc(NC(=O)CN(C)S(=O)(=O)c3cccc4nsnc34)sc2c1
InChIKey: QIEGLQBXHUPLRU-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 433.54, ALogP 2.87, HBA 8, HBD 1, PSA 105.15, QED 0.52
Compound (SMILES): O=S(=O)(NCC(Nc1ccccc1)c1ccccc1)c1ccc(Cl)cc1
InChIKey: ZLTYBEKAYYHILM-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 386.9, ALogP 4.47, HBA 3, HBD 2, PSA 58.2, QED 0.63
Compound (SMILES): COc1ccc(C(=O)Nc2cc(Cl)ccc2Cl)c(OC)n1
InChIKey: OZUMCERQUFHOHB-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 327.17, ALogP 3.66, HBA 4, HBD 1, PSA 60.45, QED 0.93
Compound (SMILES): Cc1cc(C)cc(C(=O)N(NC(=O)Nc2ccc(Cl)cc2)C(C)(C)C)c1
InChIKey: SBUXGQJJMZYVEL-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 373.88, ALogP 4.93, HBA 2, HBD 2, PSA 61.44, QED 0.73
Compound (SMILES): O=[N+]([O-])c1ccc(NN=C(S)Nc2ccccc2)cc1
InChIKey: IWXKCYOPIUMBPU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 288.33, ALogP 3.32, HBA 4, HBD 3, PSA 79.56, QED 0.26
Compound (SMILES): COc1ccc(-n2nc(C#N)c(Cl)cc2=O)cc1
InChIKey: CMQRVSPKRIIKTM-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 261.67, ALogP 1.77, HBA 5, HBD 0, PSA 67.91, QED 0.83
Compound (SMILES): CSC[C@H](NC(=O)COc1cc2c(c3oc(=O)c(C)c(C)c13)CCC(C)(C)O2)C(=O)O
InChIKey: AGEULVVWOXRTAK-AWEZNQCLSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. Epi-absorbance-based dose response biochemical high throughput screening assay for selective inhibitors of VIM-2 metallo-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 = 15370 nM (pChEMBL 4.809999942779541)
Descriptors: MW 449.53, ALogP 2.82, HBA 7, HBD 2, PSA 115.07, QED 0.62
Compound (SMILES): O=C(NC1=NCCS1)c1cc(-c2ccc(-c3ccccc3)cc2)nc2ccccc12
InChIKey: BBVYIONOQCOOKS-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 409.51, ALogP 5.4, HBA 4, HBD 1, PSA 54.35, QED 0.49
Compound (SMILES): Cc1cc(C)cc(C(=O)N(CCc2ccccc2)C2=CC3CCC(C2)N3C)c1.Cl
InChIKey: DQVGYZNMUJSYLO-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRM1 homodimerization. (Class of assay: confirmatory) 
Measurement: EC50 = 43874 nM (pChEMBL 4.360000133514404)
Descriptors: MW 374.53, ALogP 4.74, HBA 2, HBD 0, PSA 23.55, QED 0.75
Compound (SMILES): CSc1nnc(-c2cccn(Cc3cccc(Cl)c3)c2=O)o1
InChIKey: CVMYRMXDQWBOJJ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 333.8, ALogP 3.32, HBA 6, HBD 0, PSA 60.92, QED 0.69
Compound (SMILES): CCCc1cc(=O)oc2cc(C)cc(OC(=O)c3ccco3)c12
InChIKey: ZZVVMTCXBQPGSO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 312.32, ALogP 3.87, HBA 5, HBD 0, PSA 69.65, QED 0.42
Compound (SMILES): COC(=O)CCc1nc2ccccc2nc1O
InChIKey: VGYSLCUCVSTQSD-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 232.24, ALogP 1.44, HBA 5, HBD 1, PSA 72.31, QED 0.81
Compound (SMILES): Cc1cc(C)cc(NC(=O)C(NCCN2CCOCC2)c2ccccc2)c1.O=C(O)C(=O)O
InChIKey: VZWIFYKASLOUNF-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 367.49, ALogP 2.91, HBA 4, HBD 2, PSA 53.6, QED 0.79
Compound (SMILES): C=CCn1c(O)nnc1Sc1ncc([N+](=O)[O-])s1
InChIKey: YSZAZEPYQPEATB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 285.31, ALogP 1.69, HBA 9, HBD 1, PSA 106.97, QED 0.51
Compound (SMILES): Cc1ccc(C(=O)C(NC(=O)c2ccco2)Nc2sc3c(c2C(N)=O)CCCC3)cc1
InChIKey: CAOIKVCYBDFTHC-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 437.52, ALogP 3.68, HBA 6, HBD 3, PSA 114.43, QED 0.39
Compound (SMILES): CCN1/C(=C/c2ccc3cc(C)ccc3[n+]2CC)Sc2cc(C)ccc21.[I-]
InChIKey: LYTBSWCQOJQCBM-UHFFFAOYSA-M
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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 361.53, ALogP 5.69, HBA 2, HBD 0, PSA 7.12, QED 0.55
Compound (SMILES): c1ccc(NCc2nc3ccccc3n2CCOc2ccccc2)cc1
InChIKey: RRWNGHNOEYOFFB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 343.43, ALogP 4.73, HBA 4, HBD 1, PSA 39.08, QED 0.53
Compound (SMILES): CC(C)C1C(c2ccccc2)NC(c2ccccc2)CC1(O)c1ccc(F)cc1.Cl
InChIKey: ZLFFHILBYBSPAM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 389.51, ALogP 5.76, HBA 2, HBD 2, PSA 32.26, QED 0.59
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(-n3cccn3)nc2)cc1
InChIKey: IEVSRXSQYJJTAY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 278.32, ALogP 2.83, HBA 4, HBD 1, PSA 59.81, QED 0.8
Compound (SMILES): COc1ccc2[nH]c(C)c(CCN(Cc3cccs3)C(S)=Nc3cccc(F)c3)c2c1
InChIKey: ASCXTZDBZIXCLK-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 453.61, ALogP 6.35, HBA 3, HBD 2, PSA 40.62, QED 0.19
Compound (SMILES): CCCn1c(=O)c(C(=O)NNS(=O)(=O)c2ccc(Cl)cc2)c(O)c2ccccc21
InChIKey: DNUWZBXKTSBDPU-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 435.89, ALogP 2.39, HBA 6, HBD 3, PSA 117.5, QED 0.51
Compound (SMILES): CCC(Sc1nc(O)c(C#N)c(-c2ccccc2)n1)C(=O)Nc1nnc(C)s1
InChIKey: ZEFCXVVLCNLQGN-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 412.5, ALogP 3.39, HBA 9, HBD 2, PSA 124.68, QED 0.47
Compound (SMILES): COc1ccc(CCNc2ncnc3sccc23)cc1OC
InChIKey: HZSOEMDGVPQNDT-UHFFFAOYSA-N
Target: COUP transcription factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24468
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify inhibitors of COUP-TFII (NR2F2).   (Class of assay: confirmatory) 
Measurement: IC50 = 1969 nM (pChEMBL 5.710000038146973)
Descriptors: MW 315.4, ALogP 3.36, HBA 6, HBD 1, PSA 56.27, QED 0.76
Compound (SMILES): Nc1nc(CSc2ccccc2)nc(N2CCCCC2)n1
InChIKey: YQUSZFGBPBDZGL-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 301.42, ALogP 2.74, HBA 6, HBD 1, PSA 67.93, QED 0.88
Compound (SMILES): COc1ccc(Cn2nnnc2C(c2ccccc2)N2CCN(C3CCCC3)CC2)cc1.Cl
InChIKey: UCALOOYWQAVZCC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 432.57, ALogP 3.38, HBA 7, HBD 0, PSA 59.31, QED 0.57
Compound (SMILES): CCn1c(SCC(=O)Nc2ccccc2OC)nnc1-c1cnccn1
InChIKey: VXTGXRASPZPUCN-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 370.44, ALogP 2.49, HBA 8, HBD 1, PSA 94.82, QED 0.64
Compound (SMILES): Cc1nc(-c2ccc(S(=O)(=O)Oc3ccccc3Cl)s2)cs1
InChIKey: FQYGYGLSNRVRPH-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 371.89, ALogP 4.6, HBA 6, HBD 0, PSA 56.26, QED 0.63
Compound (SMILES): CCCCCc1cc(=O)oc2c(C(CCN(CC)CC)c3cc(OC)c(OC)c(OC)c3)c(OC)cc(OC)c12
InChIKey: ZYYIKJVDQPHUGQ-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 555.71, ALogP 6.43, HBA 8, HBD 0, PSA 79.6, QED 0.15
Compound (SMILES): O=S(=O)(Nc1ccc(O)c2ccccc12)c1ccc(Br)cc1
InChIKey: CLIIWUAFPDJNKR-UHFFFAOYSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 35977 nM (pChEMBL 4.440000057220459)
Descriptors: MW 378.25, ALogP 4.11, HBA 3, HBD 2, PSA 66.4, QED 0.67
Compound (SMILES): COc1ccc(NC(=O)c2sc(NC(=O)COc3ccccc3)nc2C)cc1
InChIKey: AQQMGQUVJIXQRR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 397.46, ALogP 3.73, HBA 6, HBD 2, PSA 89.55, QED 0.63
Compound (SMILES): Cc1ccc(-n2sc3ccccc3c2=O)cc1S(=O)(=O)N1CCCCC1
InChIKey: NKPYARCADGOZKH-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 388.51, ALogP 3.54, HBA 5, HBD 0, PSA 59.38, QED 0.69
Compound (SMILES): COc1ccc(-n2cc(CNCCc3nc(C)c[nH]3)c(-c3ccccc3Cl)n2)cc1
InChIKey: KSVMDKYSPVIONH-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: uHTS identification of compounds activating TNAP in the absence of phosphate acceptor performed in luminescent assay. (Class of assay: confirmatory) [Related pubchem assays: 813, 518, 1548, 1450 ]
Measurement: EC50 = 66150 nM (pChEMBL 4.179999828338623)
Descriptors: MW 421.93, ALogP 4.57, HBA 5, HBD 2, PSA 67.76, QED 0.41
Compound (SMILES): CC(C)c1ccc(OCC(=O)N(c2ccccn2)C2CCCCC2)cc1
InChIKey: XOARQIDCDITQOF-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 352.48, ALogP 4.95, HBA 3, HBD 0, PSA 42.43, QED 0.74
Compound (SMILES): CCCc1nc2scc(-c3ccc(C)cc3)c2c(=O)n1N
InChIKey: KAMBOINCMORKLX-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 299.4, ALogP 3.1, HBA 5, HBD 1, PSA 60.91, QED 0.76
Compound (SMILES): O=C(O)c1ccc(COc2ccccc2Cl)cc1
InChIKey: YJDZJDKPESDFTK-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human Gal4-DBD fused RXRalpha LBD expressed in HEK293T cells after 12 to 14 hrs by luciferase reporter gene assay
Measurement: EC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 262.69, ALogP 3.62, HBA 2, HBD 1, PSA 46.53, QED 0.92
Compound (SMILES): Cc1cc(-c2nc3c4c5c(sc4nc(O)n3n2)CCC5)c(C)o1
InChIKey: YGPJLKQZLKAVBZ-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Confirmation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 2528 (qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 11490.9 nM (pChEMBL 4.940000057220459)
Descriptors: MW 326.38, ALogP 3.41, HBA 7, HBD 1, PSA 76.45, QED 0.58
Compound (SMILES): O=S(=O)(c1cccc(-c2nnc(SCc3nc4ccccc4s3)o2)c1)N1CCOCC1
InChIKey: BQZCNJMTCXNFLV-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 474.59, ALogP 3.66, HBA 9, HBD 0, PSA 98.42, QED 0.39
Compound (SMILES): CC[N+]1=C(C)C(C)(C)c2cc(C)ccc21.[I-]
InChIKey: CRVFWGHOBUHZAW-UHFFFAOYSA-M
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 202.32, ALogP 3.41, HBA 0, HBD 0, PSA 3.01, QED 0.61
Compound (SMILES): Cn1cccc1/C=C1/C(=O)NC(=S)N(Cc2ccc(F)cc2)C1=O
InChIKey: LBIKHEQYPNHVFY-ZROIWOOFSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 343.38, ALogP 1.99, HBA 4, HBD 1, PSA 54.34, QED 0.53
Compound (SMILES): COc1ccc(OC)c(Cc2nnc(CCC(=O)N3CCCCC3c3nccs3)o2)c1
InChIKey: UVKLOUUGQZMCAC-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 442.54, ALogP 3.82, HBA 8, HBD 0, PSA 90.58, QED 0.52
Compound (SMILES): CCc1ccccc1NC(=O)C(C)n1nc([N+](=O)[O-])c(Br)c1C
InChIKey: GCLJAOAVDHMRTG-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 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 381.23, ALogP 3.62, HBA 5, HBD 1, PSA 90.06, QED 0.63
Compound (SMILES): CC1(C)OC(=O)C(=Cc2ccc(-c3ccc(S(N)(=O)=O)cc3)o2)C(=O)O1
InChIKey: WAJBQQZCOOAKIG-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 377.37, ALogP 1.81, HBA 7, HBD 1, PSA 125.9, QED 0.49
Compound (SMILES): Cc1cccc(CSc2nc(N)c(C#N)c(-c3cccs3)c2C#N)c1
InChIKey: IQEAIXDYKIYSCN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 362.48, ALogP 4.74, HBA 6, HBD 1, PSA 86.49, QED 0.68
Compound (SMILES): CCC(C(=O)OCC(=O)Nc1ccc(SC(F)F)cc1)c1ccccc1
InChIKey: VYWHPUSBNMGBEH-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 379.43, ALogP 4.68, HBA 4, HBD 1, PSA 55.4, QED 0.53
Compound (SMILES): Cc1ccc(C(=O)CSc2nnc3c4ccccc4nc(Cc4ccccc4)n23)cc1
InChIKey: GYARWXIGIWEFFU-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) [Related pubchem assays: 1490 (qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase)), 1819 (Probe Development Summary of Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase))]
Measurement: Potency = 14845.3 nM (pChEMBL 4.829999923706055)
Descriptors: MW 424.53, ALogP 5.15, HBA 6, HBD 0, PSA 60.15, QED 0.28
Compound (SMILES): O=C(Nc1cccc2nsnc12)c1ccc2c(c1)OCO2
InChIKey: FVJKCFOMSPYXMA-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 11695 nM (pChEMBL 4.929999828338623)
Descriptors: MW 299.31, ALogP 2.67, HBA 6, HBD 1, PSA 73.34, QED 0.79
Compound (SMILES): O=C1NC(=O)C(=NNc2ccc3c(c2)OCCO3)C(=O)N1
InChIKey: SXZFSLFVXURLQG-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inhibitors of COUP-TFII (NR2F2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16).   (Class of assay: confirmatory) 
Measurement: IC50 = 40380 nM (pChEMBL 4.389999866485596)
Descriptors: MW 290.24, ALogP -0.41, HBA 7, HBD 3, PSA 118.12, QED 0.64
Compound (SMILES): CN1C(=O)/C(=C/c2cn(CC(=O)NCc3ccco3)c3ccccc23)NC1=S
InChIKey: ZYNMFTZXKHFAJF-SXGWCWSVSA-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 394.46, ALogP 2.24, HBA 5, HBD 2, PSA 79.51, QED 0.51
Compound (SMILES): COC(=O)c1[nH]c2ccccc2c1NC(=O)Oc1ccccc1
InChIKey: AMXLXACLVOQJIS-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 310.31, ALogP 3.57, HBA 4, HBD 2, PSA 80.42, QED 0.72
Compound (SMILES): COc1ccc(-c2ccc(C#N)c(OC(=O)c3c(Cl)cccc3Cl)n2)cc1
InChIKey: CBUHYOVBBZQZHG-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 399.23, ALogP 5.15, HBA 5, HBD 0, PSA 72.21, QED 0.57
Compound (SMILES): O=C1OC(C(=O)Nc2ccccc2)Cc2ccccc21
InChIKey: NYRAPKLLVVUEKJ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 267.28, ALogP 2.41, HBA 3, HBD 1, PSA 55.4, QED 0.85
Compound (SMILES): O=C(c1ccco1)N1CCN(CC(O)COc2ccc3oc4ccccc4c3c2)CC1
InChIKey: MEAPPSPXOTTZOF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 420.47, ALogP 3.38, HBA 6, HBD 1, PSA 79.29, QED 0.52
Compound (SMILES): Cn1c(C(=O)NCCc2ccsc2)cc2c(=O)n(C)c3ccccc3c21
InChIKey: UHLSOHRAJDHHDV-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 365.46, ALogP 3.06, HBA 5, HBD 1, PSA 56.03, QED 0.6
Compound (SMILES): O=S(=O)(Nc1cccc(-c2nc3cccnc3s2)c1)c1ccc2c(c1)OCCO2
InChIKey: ANNOXMPVMJABQL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 425.49, ALogP 3.93, HBA 7, HBD 1, PSA 90.41, QED 0.53
Compound (SMILES): CCOc1ccc(-c2nc(N)ncc2-c2ccccc2)c(O)c1
InChIKey: FHRLCCBVWMQEFD-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 307.35, ALogP 3.5, HBA 5, HBD 2, PSA 81.26, QED 0.77
Compound (SMILES): NN=C(S)NCCc1ccccc1
InChIKey: OBHWDZDVKIOZLQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 195.29, ALogP 0.98, HBA 2, HBD 3, PSA 50.41, QED 0.22
Compound (SMILES): Cc1cc(-c2nc3cccnc3s2)ccc1NS(=O)(=O)c1ccc2c(c1)OCCO2
InChIKey: XVKPBTUXTFPXPM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 439.52, ALogP 4.24, HBA 7, HBD 1, PSA 90.41, QED 0.51
Compound (SMILES): Nc1c(C(=O)Nc2ccccc2F)sc2nc(Cc3ccccc3)cc(C(F)(F)F)c12
InChIKey: BLZICZKXDZKEKR-UHFFFAOYSA-N
Target: ORF 73 (SINGLE PROTEIN), Human herpesvirus 8
UniProt: O40947
Assay: PUBCHEM_BIOASSAY: C-LANA FP assay Measured in Biochemical System Using Plate Reader - 2117-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504431]
Measurement: AC50 = 16118 nM (pChEMBL 4.789999961853027)
Descriptors: MW 445.44, ALogP 5.88, HBA 4, HBD 2, PSA 68.01, QED 0.39
Compound (SMILES): COc1cc(/C=C/C(=O)OCC(=O)N2CC(=O)Nc3ccccc32)ccc1O
InChIKey: DAOINCQTKNFADX-VQHVLOKHSA-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  12630 nM (pChEMBL 4.89900016784668)
Descriptors: MW 382.37, ALogP 1.94, HBA 6, HBD 2, PSA 105.17, QED 0.6
Compound (SMILES): N#Cc1ccc(-c2cccnc2)nc1SCc1ccc(Cl)c(Cl)c1
InChIKey: RGPKBTUJNWWAHD-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 372.28, ALogP 5.61, HBA 4, HBD 0, PSA 49.57, QED 0.56
Compound (SMILES): Cc1cc(C)c(C)c(S(=O)(=O)NCc2ccc(C(=O)N3CCCCC3)cc2)c1C
InChIKey: UWVQKKSGKGWOGB-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 414.57, ALogP 4.02, HBA 3, HBD 1, PSA 66.48, QED 0.8
Compound (SMILES): CCn1nccc1C(=O)Nc1ccc(Cl)cn1
InChIKey: MIQWXOOCLUJALO-UHFFFAOYSA-N
Target: Heat shock 70 kDa protein 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMV8
Assay: PUBCHEM_BIOASSAY: High Throughput Screening Assay for Hsp70 Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 786 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 250.69, ALogP 2.2, HBA 4, HBD 1, PSA 59.81, QED 0.91
Compound (SMILES): CCN(CC)c1ccc2c(Cl)cc(=O)oc2c1
InChIKey: RNVTULXTDSCADN-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 = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 251.71, ALogP 3.29, HBA 3, HBD 0, PSA 33.45, QED 0.79
Compound (SMILES): CC1CCCN(c2ccc(C(=O)NCCc3ccccc3)cn2)C1
InChIKey: PZXUNOBSZVXIMI-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 323.44, ALogP 3.29, HBA 3, HBD 1, PSA 45.23, QED 0.92
Compound (SMILES): Cc1n[nH]c(N=Nc2ccc(O)cc2)n1
InChIKey: ZEUCMUNWWGISSI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 203.21, ALogP 2.23, HBA 5, HBD 2, PSA 86.52, QED 0.73
Compound (SMILES): O=C(CSc1n[nH]c(-c2cccs2)n1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: LKWJKVAIURFHNT-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 499.64, ALogP 3.31, HBA 7, HBD 1, PSA 99.26, QED 0.41
Compound (SMILES): CCN1C(=S)SC(=O)C1=C1C=C(C)OC(C)=C1
InChIKey: GZSRYRGCZKSDBY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 267.38, ALogP 2.96, HBA 4, HBD 0, PSA 29.54, QED 0.54
Compound (SMILES): CCNC(=O)c1c(NC(=O)c2cc(-c3cc(C)ccc3O)[nH]n2)sc2c1CCCC2
InChIKey: FROCDKXVIGKGFN-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 424.53, ALogP 4.03, HBA 5, HBD 4, PSA 107.11, QED 0.5
Compound (SMILES): CCn1c(C)c(C(C)=O)c(N2CCN(C(=O)c3ccco3)CC2)nc1=S
InChIKey: JDXFWGFXMYJIAT-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID782]
Measurement: IC50  64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 374.47, ALogP 2.7, HBA 7, HBD 0, PSA 71.58, QED 0.61
Compound (SMILES): CCn1cc(Br)c(C(=O)Nc2ccc(F)c(Cl)c2)n1
InChIKey: IQRXJRNWSVIZOW-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 346.59, ALogP 3.71, HBA 3, HBD 1, PSA 46.92, QED 0.92
Compound (SMILES): Cc1ccc(OCc2nc(C#N)c(NCc3ccco3)o2)cc1
InChIKey: BZSSZWFPHGCRDY-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 309.32, ALogP 3.64, HBA 6, HBD 1, PSA 84.22, QED 0.75
Compound (SMILES): Cc1ccc(-c2nc(CS(=O)(=O)CC(=O)N3CCc4ccccc4C3)c(C)o2)cc1
InChIKey: GCVQIGHVKKCWJF-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 424.52, ALogP 3.46, HBA 5, HBD 0, PSA 80.48, QED 0.63
Compound (SMILES): CC(=O)Nc1ccc(N/C=C/C(=O)c2ccc(C)o2)cc1
InChIKey: AMOJPNAFAOFEBF-MDZDMXLPSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 284.32, ALogP 3.35, HBA 4, HBD 2, PSA 71.34, QED 0.65
Compound (SMILES): O=C(/C=C/c1ccco1)N(c1ccccn1)c1ccccn1
InChIKey: VVZAODPQTBZEMJ-MDZDMXLPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 291.31, ALogP 3.45, HBA 4, HBD 0, PSA 59.23, QED 0.69
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2[nH]cnc2C(=O)NCCCCCNC(=O)OC(C)(C)C)cc1
InChIKey: UJLZQLBWHZNEJR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 487.56, ALogP 3.26, HBA 7, HBD 4, PSA 151.51, QED 0.28
Compound (SMILES): CCOc1ccc(C2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCCN(C)C)cc1OC
InChIKey: INCPRGNKTPYYAY-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 464.56, ALogP 4.31, HBA 6, HBD 0, PSA 72.22, QED 0.49
Compound (SMILES): COc1nc(Cl)cn(-c2ccc(Cl)cc2)c1=O
InChIKey: OMNLULDBOACTLO-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 271.1, ALogP 2.55, HBA 4, HBD 0, PSA 44.12, QED 0.84
Compound (SMILES): CCCCCC(=O)Nc1cc2nc(O)cc(COC)c2cc1C
InChIKey: SDGDWBIPWZFTRG-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 316.4, ALogP 3.91, HBA 4, HBD 2, PSA 71.45, QED 0.76
Compound (SMILES): CCN(CC(=O)Nc1cc(Cl)ccc1C)c1ncnc2sc(C)c(C)c12
InChIKey: VTDVDFLRAJPTLY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 388.92, ALogP 4.73, HBA 5, HBD 1, PSA 58.12, QED 0.69