lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2c(=O)c(-c3cnn(-c4ccccc4)c3)c(C)oc2c1
InChIKey: ZSSGEUBQWDKNCU-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 332.36, ALogP 3.96, HBA 5, HBD 0, PSA 57.26, QED 0.57
Compound (SMILES): O=C1N=C(Nc2ccc(Cl)cc2)/C(=C/c2ccco2)S1
InChIKey: ZWSPHOGMDVRJAJ-WQLSENKSSA-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 304.76, ALogP 4.65, HBA 4, HBD 1, PSA 54.6, QED 0.88
Compound (SMILES): c1ccc(-c2cn3nc4c(nc3n2)CCCC4)cc1
InChIKey: MELKBKVKSUEZMJ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 250.3, ALogP 2.67, HBA 4, HBD 0, PSA 43.08, QED 0.67
Compound (SMILES): C=CCn1c(NS(=O)(=O)c2ccccc2)c(S(=O)(=O)c2ccc(C)cc2)c2nc3ccccc3nc21
InChIKey: DCIBEKBKAOZGMO-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 518.62, ALogP 4.71, HBA 7, HBD 1, PSA 111.02, QED 0.31
Compound (SMILES): COc1cc(/C=C2\SC(=O)N(c3ccc(Cl)cc3)C2=O)cc([N+](=O)[O-])c1O
InChIKey: ZVOCMQBKGMSPSX-ZSOIEALJSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 406.8, ALogP 4.2, HBA 7, HBD 1, PSA 109.98, QED 0.46
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)c1ccc(COc2cccc(Cl)c2)o1
InChIKey: GGXXTZOWDILDSU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 385.8, ALogP 4.17, HBA 5, HBD 1, PSA 69.93, QED 0.69
Compound (SMILES): O=C(Nc1ccccn1)c1ccc(NC(=O)c2ccco2)cc1
InChIKey: WABFRDGZSSCJPD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 307.31, ALogP 3.18, HBA 4, HBD 2, PSA 84.23, QED 0.78
Compound (SMILES): O=C(OCc1nc2ccccc2s1)c1ccc(Br)s1
InChIKey: QCJNVVVGENRLKK-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 354.25, ALogP 4.48, HBA 5, HBD 0, PSA 39.19, QED 0.65
Compound (SMILES): COc1cc(C(=O)OCC(=O)c2cc(C)n(C)c2C)cc(NC(=O)c2ccco2)c1OC
InChIKey: QTONADJRKVNJPT-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 440.45, ALogP 3.54, HBA 8, HBD 1, PSA 109, QED 0.42
Compound (SMILES): CC(=O)c1ccc(NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)cc1
InChIKey: OJENVBWGZAMKEC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 339.78, ALogP 5.05, HBA 3, HBD 1, PSA 59.31, QED 0.68
Compound (SMILES): Cc1cc(C)c(OCC(=O)Nc2cccc(NC(=O)c3ccco3)c2)c(Br)c1
InChIKey: JUCUPCWNKKCUDA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 443.3, ALogP 4.93, HBA 4, HBD 2, PSA 80.57, QED 0.57
Compound (SMILES): Cc1cc(C)n(-c2nc(SCC(=O)Nc3nccs3)c3c4c(sc3n2)COC(C)(C)C4)n1
InChIKey: AXPCQQONFZSGSW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 486.65, ALogP 4.53, HBA 10, HBD 1, PSA 94.82, QED 0.33
Compound (SMILES): O=C(Nc1ncc(Cc2ccccc2)s1)C1CCCO1
InChIKey: MNPRZEQWFUSQGA-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 288.37, ALogP 2.85, HBA 4, HBD 1, PSA 51.22, QED 0.94
Compound (SMILES): COc1ccc(N=C(S)NC(NC(=O)c2ccc(Cl)cc2Cl)C(Cl)(Cl)Cl)c([N+](=O)[O-])c1
InChIKey: DDCSQBQSULUGNJ-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 546.65, ALogP 5.54, HBA 5, HBD 3, PSA 105.86, QED 0.08
Compound (SMILES): Br.Cc1ccc(C(=O)C(c2ccccc2)N2Cc3ccccc3C2=N)cc1
InChIKey: NBKZQXXJULEBBW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 340.43, ALogP 4.76, HBA 2, HBD 1, PSA 44.16, QED 0.7
Compound (SMILES): CN1CCN(c2ncc3nc(-c4cn(C)c5ccccc45)c(=O)n(-c4ccccc4)c3n2)CC1
InChIKey: UFXBTURYCUXFOR-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 451.53, ALogP 3.09, HBA 8, HBD 0, PSA 72.08, QED 0.42
Compound (SMILES): O=C(O)c1ccc(N2C(=O)/C(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)C=C2c2ccccc2)cc1
InChIKey: BBQRBOIMSKMFFO-LTGZKZEYSA-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 478.46, ALogP 6.02, HBA 5, HBD 1, PSA 113.89, QED 0.21
Compound (SMILES): COc1ccc(C(=O)NCCn2ccc3ccccc32)c(OC)c1
InChIKey: CGPNUKDSPLYGNT-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 324.38, ALogP 3.09, HBA 4, HBD 1, PSA 52.49, QED 0.76
Compound (SMILES): CCC(=O)OCCNc1cc(Sc2nc3ccccc3s2)c2nonc2c1[N+](=O)[O-]
InChIKey: POQKMAYSCQZLGQ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 445.48, ALogP 4.26, HBA 11, HBD 1, PSA 133.28, QED 0.18
Compound (SMILES): CCNc1nc(NCC)nc(SCCOc2ccc(C)cc2)n1
InChIKey: BSXMLBILZPHVRA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 333.46, ALogP 3.21, HBA 7, HBD 2, PSA 71.96, QED 0.54
Compound (SMILES): C#CC(=O)N(c1cc(OC)ccc1OC)C(C(=O)NC1CCCC1)c1cccs1
InChIKey: XFZISNSMDWZRLJ-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 4740 nM (pChEMBL 5.320000171661377)
Descriptors: MW 412.51, ALogP 3.53, HBA 5, HBD 1, PSA 67.87, QED 0.71
Compound (SMILES): O=[N+]([O-])c1cccnc1N1CCC(c2cc(-c3cccc(C(F)(F)F)c3)[nH]n2)CC1
InChIKey: GQQISVVLMAVEAG-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 417.39, ALogP 4.78, HBA 5, HBD 1, PSA 87.95, QED 0.49
Compound (SMILES): CN(CCO)c1nc(N)c2c(N)nc3c(c2c1C#N)CC(=O)N3C1CCCC1
InChIKey: AWBLKDRONVPNIB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 381.44, ALogP 0.93, HBA 8, HBD 3, PSA 145.39, QED 0.71
Compound (SMILES): O=C(/C=C\Nc1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2
InChIKey: YZDMPADEPFDHAN-WAYWQWQTSA-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 311.29, ALogP 2.95, HBA 6, HBD 1, PSA 66.02, QED 0.69
Compound (SMILES): O=C(c1ccc(S(=O)(=O)c2cccc(Cl)c2)c([N+](=O)[O-])c1)N1CCN(Cc2ccccc2)CC1
InChIKey: KTPBMRRITWYSQL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 499.98, ALogP 4.04, HBA 6, HBD 0, PSA 100.83, QED 0.37
Compound (SMILES): Cc1ccccc1-c1ccc2ncnc(N(C)Cc3ccco3)c2c1
InChIKey: KJKRGXHZDVIXML-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 329.4, ALogP 4.83, HBA 4, HBD 0, PSA 42.16, QED 0.54
Compound (SMILES): COc1cccc2cc(NC(=O)C3CCCCC3)c(=O)oc12
InChIKey: WVUQUXZEAUCRBK-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 301.34, ALogP 3.32, HBA 4, HBD 1, PSA 68.54, QED 0.88
Compound (SMILES): O=C(Nc1ccc(N2CCCC2=O)cc1)c1cccc(F)c1
InChIKey: HRGJNFREJQCGFQ-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 298.32, ALogP 3.2, HBA 2, HBD 1, PSA 49.41, QED 0.95
Compound (SMILES): CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@](O)(C(=O)OC)[C@@H](C(=O)OC)[C@@]5(CC)C=CCN6CC[C@@]43[C@@H]65)C2)C1
InChIKey: SLIRURSWQCRWFG-QIROGMKMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 810.99, ALogP 3.85, HBA 12, HBD 3, PSA 154.1, QED 0.18
Compound (SMILES): CC(O)c1c(OCc2ccccc2)ncnc1OCc1ccccc1
InChIKey: GPFODBUBOBYKBV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 336.39, ALogP 3.69, HBA 5, HBD 1, PSA 64.47, QED 0.71
Compound (SMILES): CC(=O)c1c(C)nc(-c2ccc(Cl)cc2)nc1N
InChIKey: MEYDQTXPLFHAEL-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 261.71, ALogP 2.89, HBA 4, HBD 1, PSA 68.87, QED 0.84
Compound (SMILES): CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COc1cccc2cccnc12
InChIKey: VZELEVCSLRBHEE-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 451.52, ALogP 3.89, HBA 7, HBD 1, PSA 82.15, QED 0.53
Compound (SMILES): Cc1nc2sc(C(N)=O)c(N)c2c(-c2ccc(Br)cc2)c1C(=O)Nc1ccc(Cl)cc1
InChIKey: VFWAYABEXPFYFI-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 515.82, ALogP 5.62, HBA 5, HBD 3, PSA 111.1, QED 0.33
Compound (SMILES): O=C(CN1c2cccc3cccc(c23)S1(=O)=O)N1CCOCC1
InChIKey: YOSLWDWLSVJQDW-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 332.38, ALogP 1.21, HBA 4, HBD 0, PSA 66.92, QED 0.83
Compound (SMILES): Cc1ccc(C(=O)Nc2nnc(-c3ccco3)o2)cc1
InChIKey: YWVPGMVSJHJYKJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 269.26, ALogP 2.89, HBA 5, HBD 1, PSA 81.16, QED 0.79
Compound (SMILES): CC[C@]1(O)CC(O[C@@H]2CC(N(C)C)C(O)C(C)O2)c2c(cc3c(c2O)C(=O)c2c(O)ccc(O)c2C3=O)C1C(=O)OC
InChIKey: ZJBMQVPEJHVSQA-UGFJAMMYSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 585.61, ALogP 1.86, HBA 12, HBD 5, PSA 183.29, QED 0.22
Compound (SMILES): COc1cccc(-c2nc(N3CCNCC3)c3ccccc3n2)c1
InChIKey: CKXCKYOFERQQHZ-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 320.4, ALogP 2.72, HBA 5, HBD 1, PSA 50.28, QED 0.8
Compound (SMILES): COc1ccccc1OCc1nnc(SCC(=O)c2cc(Cl)ccc2OC)o1
InChIKey: DXXCQKDBZPLXDA-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 420.87, ALogP 4.29, HBA 8, HBD 0, PSA 83.68, QED 0.37
Compound (SMILES): O=C(Nc1ccccc1)OCCCc1ccccc1
InChIKey: OOKMUPQNYCIXMA-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose ResponseConfirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50 = 87500 nM (pChEMBL 4.059999942779541)
Descriptors: MW 255.32, ALogP 3.87, HBA 2, HBD 1, PSA 38.33, QED 0.82
Compound (SMILES): CCOc1ccc(S(=O)(=O)Nc2cccc(OC)c2)cc1
InChIKey: BMFPEWIIBMVNKB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 307.37, ALogP 2.89, HBA 4, HBD 1, PSA 64.63, QED 0.89
Compound (SMILES): CCc1cc(Cl)c(OC)c(C(=O)NC[C@H]2CCN(CC)C2)c1O
InChIKey: RKXSQHTWNMDLJM-LLVKDONJSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 340.85, ALogP 2.69, HBA 4, HBD 2, PSA 61.8, QED 0.84
Compound (SMILES): COCCn1c(C)cc(C2=NN=C(Nc3ccc(F)cc3)SC2)c1C
InChIKey: NDPRWJYTBHWAPO-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 360.46, ALogP 3.81, HBA 6, HBD 1, PSA 50.91, QED 0.88
Compound (SMILES): O=C(OC1CCc2ccccc2C1=O)c1ccccc1O
InChIKey: KBKCSNLMHHVGBM-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 282.3, ALogP 2.75, HBA 4, HBD 1, PSA 63.6, QED 0.86
Compound (SMILES): COc1ccc2ccccc2c1/C=C\C(=O)c1ccccc1
InChIKey: IUVAYOLBKVEQQG-SEYXRHQNSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 288.35, ALogP 4.74, HBA 2, HBD 0, PSA 26.3, QED 0.51
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)o1
InChIKey: KTPVZAAOZCLGTA-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 382.44, ALogP 3.59, HBA 4, HBD 1, PSA 79.62, QED 0.75
Compound (SMILES): c1ccc2c(NC3CC3)nc(-c3ccoc3)nc2c1
InChIKey: NLSDFRVYVAISOU-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (Kinase-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 251.29, ALogP 3.46, HBA 4, HBD 1, PSA 50.95, QED 0.77
Compound (SMILES): O=C(NC(=S)Nc1ccc(F)cc1)c1ccc2c(c1)OCCO2
InChIKey: YGFFRSMVZBWZAC-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 332.36, ALogP 2.72, HBA 4, HBD 2, PSA 59.59, QED 0.83
Compound (SMILES): CC1CC(C)CN(C(=O)c2ccc3c(=O)n(Cc4ccc5c(c4)OCO5)c(=S)[nH]c3c2)C1
InChIKey: DJRSZCYEBAEORN-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 451.55, ALogP 3.95, HBA 6, HBD 1, PSA 76.56, QED 0.61
Compound (SMILES): Cc1ccc(OCc2nnc(SCC(=O)Nc3ccc4c(c3)OCCO4)n2Cc2ccco2)cc1
InChIKey: LPOKFBQPZOCLMH-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 492.56, ALogP 4.31, HBA 9, HBD 1, PSA 100.64, QED 0.35
Compound (SMILES): Clc1ccccc1CSc1nnc(/C=C/c2ccccc2)o1
InChIKey: NIDSYCJILKJDNL-ZHACJKMWSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen for neuropeptide Y receptor Y2 (NPY-Y2): Cell-based high throughput assay to measure NPY-Y1 antagonism. (Class of assay: confirmatory) [Related pubchem assays: 1256, 793, 1257 ]
Measurement: IC50 = 6959 nM (pChEMBL 5.159999847412109)
Descriptors: MW 328.82, ALogP 5.19, HBA 4, HBD 0, PSA 38.92, QED 0.6
Compound (SMILES): Cc1oc(-c2ccc3c(c2)OCCO3)cc1C(=O)O
InChIKey: IQPSSJPXQJHQDT-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 260.25, ALogP 2.72, HBA 4, HBD 1, PSA 68.9, QED 0.9
Compound (SMILES): FC(F)(F)c1cc(-c2ccco2)nc(NCc2ccccc2)n1
InChIKey: SBLXKBJVWSEVQF-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Negative modulator activity at human TLR8 expressed in HEK-Blue hTLR8 cells assessed as inhibition of TL8-506 stimulated NF-kappaB activation preincubated with compound for 1 hr followed by TL8-506 stimulation for 24 hrs by SEAP-based colorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 319.29, ALogP 4.37, HBA 4, HBD 1, PSA 50.95, QED 0.78
Compound (SMILES): COc1cc(C2NC(=O)C(C#N)=C(S)N2c2ccc(C)cc2)ccc1OC(C)C
InChIKey: ORYKRPIMMBBRJU-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 409.51, ALogP 4.09, HBA 6, HBD 2, PSA 74.59, QED 0.73
Compound (SMILES): COc1ccc(-c2nn3c(-c4ccc(F)cc4)nnc3s2)cc1
InChIKey: OSESDAJIOWFKNQ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 326.36, ALogP 3.67, HBA 6, HBD 0, PSA 52.31, QED 0.58
Compound (SMILES): Cc1cc2cc(CNC(=O)c3cccs3)ccc2n1C
InChIKey: APYOIVQZTSVOAN-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 284.38, ALogP 3.48, HBA 3, HBD 1, PSA 34.03, QED 0.78
Compound (SMILES): NNc1ncnc2sc3c(c12)CCC3
InChIKey: VZXTYNJVVIGIIQ-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 206.27, ALogP 1.47, HBA 5, HBD 2, PSA 63.83, QED 0.55
Compound (SMILES): Cc1cc(N=Nc2ccccc2C(=O)O)c(C)c(C)c1O
InChIKey: XVPOJLRWFQRPTI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 284.31, ALogP 4.43, HBA 4, HBD 2, PSA 82.25, QED 0.82
Compound (SMILES): COc1ccc(C(C[N+](=O)[O-])c2c(-c3ccccc3)cc3ccccn23)cc1
InChIKey: XTWBCHZDKPATDT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 372.42, ALogP 5.02, HBA 4, HBD 0, PSA 56.78, QED 0.35
Compound (SMILES): Cc1cc(=O)oc2cc(OCc3ccc(S(=O)(=O)N4CCOCC4)cc3)ccc12
InChIKey: HNVKGSYCHWBONS-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 415.47, ALogP 2.7, HBA 6, HBD 0, PSA 86.05, QED 0.6
Compound (SMILES): Fc1ccccc1C1CC(c2ccco2)=Nc2ccccc2S1
InChIKey: NNGUFOMHTYTWMN-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 = 33234.5 nM (pChEMBL 4.480000019073486)
Descriptors: MW 323.39, ALogP 5.78, HBA 3, HBD 0, PSA 25.5, QED 0.6
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccccn2)ccc1C
InChIKey: GFDIHVUILJTFLA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 347.44, ALogP 2.67, HBA 4, HBD 1, PSA 79.37, QED 0.87
Compound (SMILES): Cc1cc(C(=O)Nc2nc3c(s2)CCCC3)no1
InChIKey: JGFHGPJNFQSULA-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 263.32, ALogP 2.57, HBA 5, HBD 1, PSA 68.02, QED 0.9
Compound (SMILES): COC(=O)C1=CN(CCCN2CCCC2=O)C=C(C(=O)OC)C1c1cccs1
InChIKey: AVBKNJVCVKDZGV-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 404.49, ALogP 2.27, HBA 7, HBD 0, PSA 76.15, QED 0.65
Compound (SMILES): Oc1ccc(N=Nc2n[nH]c(-c3ccccc3)n2)cc1
InChIKey: WJUBJZHMRWXSHL-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 265.28, ALogP 3.59, HBA 5, HBD 2, PSA 86.52, QED 0.71
Compound (SMILES): O=C(O)c1cc(-c2ccco2)nn1-c1cccc(Cl)c1
InChIKey: YIUISIOBTIMXEL-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 288.69, ALogP 3.48, HBA 4, HBD 1, PSA 68.26, QED 0.8
Compound (SMILES): O=C1c2ccccc2NC(c2ccc3c(c2)OCO3)N1O
InChIKey: LCMASBMIPGOXBS-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 284.27, ALogP 2.37, HBA 5, HBD 2, PSA 71.03, QED 0.79
Compound (SMILES): COc1ccc(NC(S)=Nc2cccc3cnccc23)cc1
InChIKey: JFTQXSVFUSVMTD-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 = 7837 nM (pChEMBL 5.110000133514404)
Descriptors: MW 309.39, ALogP 4.27, HBA 3, HBD 2, PSA 46.51, QED 0.43
Compound (SMILES): CCCC(C)C(=O)Nc1nc(C)c(-c2csc(Nc3ccc(Cl)cc3)n2)s1
InChIKey: JOOPLGZJTPGQQR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 420.99, ALogP 6.35, HBA 6, HBD 2, PSA 66.91, QED 0.47
Compound (SMILES): Cc1cc2c(c(=O)n1C)C(Cc1ccccc1)C(C#N)=C(N)O2
InChIKey: HIRSGRKIBRGGJX-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 307.35, ALogP 2.11, HBA 5, HBD 1, PSA 81.04, QED 0.92
Compound (SMILES): N=c1c2c(-c3ccccc3)c(-c3ccccc3)n(Cc3ccco3)c2ncn1CCCn1ccnc1
InChIKey: MTYXGYZCWNNXTK-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Activity in N370S Spleen Homogenate Using a Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 2592, 2593, 2589, 2596, 2588, 2587, 2597, 2595, 2590, 2101 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 474.57, ALogP 5.58, HBA 7, HBD 1, PSA 77.56, QED 0.31
Compound (SMILES): Oc1ccc(Oc2ccc3c(C(F)(F)F)cc(C(F)(F)F)nc3n2)cc1
InChIKey: RQMBVQYGPRMKDV-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 9360 nM (pChEMBL 5.03000020980835)
Descriptors: MW 374.24, ALogP 5.17, HBA 4, HBD 1, PSA 55.24, QED 0.63
Compound (SMILES): CC1CN(C(NC(=O)C(C)(C)C)C(Cl)(Cl)Cl)CC(C)O1
InChIKey: OBNRQIQGIHDAKK-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 345.7, ALogP 2.95, HBA 3, HBD 1, PSA 41.57, QED 0.78
Compound (SMILES): CC(C)(C)C(=O)[C@@H]1[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN12
InChIKey: QHCXVSALLYBLFZ-CBPXPLCBSA-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 414.51, ALogP 3.81, HBA 4, HBD 0, PSA 57.69, QED 0.72
Compound (SMILES): COc1ccc2sc(NC(=O)c3ccco3)nc2c1
InChIKey: KMBPYEJKBMDCKV-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 274.3, ALogP 3.15, HBA 5, HBD 1, PSA 64.36, QED 0.8
Compound (SMILES): COCc1c(N)c(C)nc(Cl)c1C#N.Cl
InChIKey: GTYPDYPSJGDXNP-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 211.65, ALogP 1.64, HBA 4, HBD 1, PSA 71.93, QED 0.76
Compound (SMILES): Cc1cc(-c2nc3ncccc3o2)ccc1N
InChIKey: XBBSNWDUAULUOZ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 225.25, ALogP 2.78, HBA 4, HBD 1, PSA 64.94, QED 0.65
Compound (SMILES): CCCCCn1c2c(c(=N)c3ccccc31)CCC2.I
InChIKey: CTDHCAIIGVGQAP-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 2620 nM (pChEMBL 5.579999923706055)
Descriptors: MW 254.38, ALogP 3.8, HBA 2, HBD 1, PSA 28.78, QED 0.8
Compound (SMILES): O=C(/C=C/c1ccccc1)CC(O)(c1ccccc1)C(F)(F)F
InChIKey: JHXCGMNQFVYVCX-VAWYXSNFSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 320.31, ALogP 4.11, HBA 2, HBD 1, PSA 37.3, QED 0.84
Compound (SMILES): CN(c1ccccc1)c1ccc(/C=C(\C#N)c2nnc3n2CCCCC3)cc1[N+](=O)[O-]
InChIKey: OZBSSASZKVCASJ-NBVRZTHBSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 414.47, ALogP 4.74, HBA 7, HBD 0, PSA 100.88, QED 0.34
Compound (SMILES): O=C(/C=C/c1cccc([N+](=O)[O-])c1)NCCSCc1cccc(Cl)c1
InChIKey: GPIOHBBEVDVJBP-BQYQJAHWSA-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 376.87, ALogP 4.31, HBA 4, HBD 1, PSA 72.24, QED 0.32
Compound (SMILES): CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1NNc1nc(C)cc(C)n1
InChIKey: YVUCFVKGBXJAEE-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 = 65481 nM (pChEMBL 4.179999828338623)
Descriptors: MW 382.43, ALogP 2.3, HBA 10, HBD 2, PSA 119.74, QED 0.49
Compound (SMILES): CCOC(=O)c1ccc2nc(NC(=O)c3ccco3)sc2c1
InChIKey: WOUSKEGPVJGDDQ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 316.34, ALogP 3.32, HBA 6, HBD 1, PSA 81.43, QED 0.75
Compound (SMILES): Clc1ccccc1-c1nn2c(COc3ccccc3)nnc2s1
InChIKey: JIRYKPLMCWVTQX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 342.81, ALogP 4.09, HBA 6, HBD 0, PSA 52.31, QED 0.56
Compound (SMILES): C[C@@H](C(=O)NCc1nc2ccccc2[nH]1)[C@@H]1C[C@@]1(C)[C@@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIKey: KJDVGQOKEWEUMJ-IVAQCHPYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 496.61, ALogP 5.51, HBA 4, HBD 3, PSA 96.11, QED 0.28
Compound (SMILES): C[n+]1c(/C=C/c2ccc(O)c3ncccc23)[se]c2ccccc21
InChIKey: VLDIVFNMGMQROO-UHFFFAOYSA-O
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 366.3
Compound (SMILES): O=C(c1cccc(F)c1)N1CCC[C@@]2(CCN(C(c3ccccc3)c3ccccc3)C2)C1
InChIKey: QAWTZUXFYCOZPT-NDEPHWFRSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 428.55, ALogP 5.54, HBA 2, HBD 0, PSA 23.55, QED 0.54
Compound (SMILES): CCc1nc(N2CCC3(CC2)OCCO3)c2nnn(Cc3ccccc3Cl)c2n1
InChIKey: NBPHSTDJNPRBLP-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 414.9, ALogP 2.83, HBA 8, HBD 0, PSA 78.19, QED 0.65
Compound (SMILES): COc1ccc(-c2nnc(N(C)C(=O)c3cccnc3)s2)cc1
InChIKey: IZQGDSKBKTUNTI-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 326.38, ALogP 2.89, HBA 6, HBD 0, PSA 68.21, QED 0.74
Compound (SMILES): CC(C)(C)c1ccc(C(=O)/C=C2\NC(=O)CS2)cc1
InChIKey: UHLNJOPKVUCCER-RIYZIHGNSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 275.37, ALogP 2.87, HBA 3, HBD 1, PSA 46.17, QED 0.67
Compound (SMILES): COc1ccc(-n2nnnc2S(=O)(=O)Cc2ccc(C(=O)O)cc2)cc1
InChIKey: HVJZVJUGHTZBRR-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 374.38, ALogP 1.34, HBA 8, HBD 1, PSA 124.27, QED 0.69