lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1CN(Cc1nc(O)c2ccccc2n1)S(=O)(=O)c1ccc2ccccc2c1
InChIKey: OHDARSJSUPJOBG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 485.57, ALogP 4.89, HBA 6, HBD 1, PSA 92.62, QED 0.35
Compound (SMILES): Cc1ccc(-c2nc(P(=O)(c3ccccc3)c3ccccc3)c(N3CCOCC3)o2)cc1
InChIKey: APJRCYYMTABKQQ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 444.47, ALogP 4.13, HBA 5, HBD 0, PSA 55.57, QED 0.43
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2ccc([N+](=O)[O-])cn2)cc1
InChIKey: OWSXNEMGBYMIDB-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 299.33, ALogP 3.54, HBA 4, HBD 1, PSA 85.13, QED 0.69
Compound (SMILES): CC(C)n1c(SCC(=O)Nc2nc3c(s2)CCCC3)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: ANJZSFYWCCWHIX-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): 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 = 13907 nM (pChEMBL 4.860000133514404)
Descriptors: MW 448.57, ALogP 2.08, HBA 10, HBD 1, PSA 103.81, QED 0.6
Compound (SMILES): O=C(NC1CCS(=O)(=O)C1)c1cccnc1
InChIKey: WEGXLZXGZDROPD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 240.28, ALogP 0, HBA 4, HBD 1, PSA 76.13, QED 0.79
Compound (SMILES): CC(C)(Cc1ccc(O)cc1)NC(=O)SCc1ccccc1
InChIKey: HHBAZOKZAMEOPL-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 315.44, ALogP 4.36, HBA 3, HBD 2, PSA 49.33, QED 0.86
Compound (SMILES): O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)NCc1ccccc1
InChIKey: BNPPJDBNETZNTF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 449.96, ALogP 2.27, HBA 4, HBD 1, PSA 86.79, QED 0.7
Compound (SMILES): N#Cc1cc2c(N)c(C(=O)Nc3ccccc3)sc2nc1N
InChIKey: CZPSUFVNUFYBNB-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 309.35, ALogP 2.58, HBA 6, HBD 3, PSA 117.82, QED 0.67
Compound (SMILES): Cc1ccnc2c(N3C(=O)C4C5c6ccccc6C(c6ccccc65)C4C3=O)cccc12
InChIKey: TZXHAULOUOEUKY-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 416.48, ALogP 4.94, HBA 3, HBD 0, PSA 50.27, QED 0.41
Compound (SMILES): O=C(CSc1nnc(COc2ccccc2)o1)N1CCOCC1
InChIKey: OHXINDAOODDWOR-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 335.38, ALogP 1.6, HBA 7, HBD 0, PSA 77.69, QED 0.74
Compound (SMILES): CCN1C(NCc2cccc(Cl)c2)=N[C@@H](c2cccc(F)c2)C(C(=O)OC)=C1C
InChIKey: ASFGUAPPOGASCU-FQEVSTJZSA-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 415.9, ALogP 4.45, HBA 5, HBD 1, PSA 53.93, QED 0.73
Compound (SMILES): CCn1c(C2CC(=O)N(c3ccc(C)c(C)c3)C2)nc2ccccc21
InChIKey: IAUVGDKPUHBXQI-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 333.44, ALogP 4.19, HBA 3, HBD 0, PSA 38.13, QED 0.72
Compound (SMILES): COc1ccc(S(=O)(=O)CCc2nc3ccccc3s2)cc1
InChIKey: UZWXKMGHZUZECH-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 333.43, ALogP 3.32, HBA 5, HBD 0, PSA 56.26, QED 0.72
Compound (SMILES): O=[N+]([O-])c1cc(-c2ccc(C(=S)N3CCOCC3)o2)ccc1Cl
InChIKey: NOWMAIRWSVFIGZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 352.8, ALogP 3.52, HBA 5, HBD 0, PSA 68.75, QED 0.48
Compound (SMILES): COc1ccc(C2C=C(c3ccc(Br)s3)Nc3ncnn32)cc1OC
InChIKey: SVHMCFZIAFIYNP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 419.3, ALogP 4.18, HBA 7, HBD 1, PSA 61.2, QED 0.69
Compound (SMILES): COc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccccc2)cc1OC
InChIKey: WXMVKTGJKQDRTF-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 364.42, ALogP 1.96, HBA 5, HBD 1, PSA 84.94, QED 0.81
Compound (SMILES): COCCn1c(SCC(=O)c2ccccc2)nc2c(c1=O)SCC2
InChIKey: RHTHJKKZGRIYAC-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 362.48, ALogP 2.51, HBA 7, HBD 0, PSA 61.19, QED 0.43
Compound (SMILES): CCOc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)C(C)C)cc1
InChIKey: JUTIWZZBAZNHME-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 366.42, ALogP 4.68, HBA 4, HBD 2, PSA 80.57, QED 0.66
Compound (SMILES): O=C(NCc1nc2ccccc2[nH]1)c1cc2ccccc2oc1=O
InChIKey: JCJTXXABFAVXPS-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 319.32, ALogP 2.6, HBA 4, HBD 2, PSA 87.99, QED 0.57
Compound (SMILES): Oc1ccc(-c2n[nH]cc2-c2nc3ccccc3s2)c(O)c1
InChIKey: KUEDPQPSINBLKI-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: PUBCHEM_BIOASSAY: Dose response cell-based screening assay for antagonists of neuropeptide Y receptor Y1 (NPY-Y1). (Class of assay: confirmatory) [Related pubchem assays: 1040, 1255, 1254 ]
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 309.35, ALogP 3.76, HBA 5, HBD 3, PSA 82.03, QED 0.53
Compound (SMILES): COc1cc(C(=O)NC(=S)Nc2ccccc2[N+](=O)[O-])cc(OC)c1OC
InChIKey: YQFSMKLOBQNDOK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 391.41, ALogP 2.75, HBA 7, HBD 2, PSA 111.96, QED 0.44
Compound (SMILES): CCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(OC)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: LIFOBUTXHPUWAW-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 471.54, ALogP 2.79, HBA 7, HBD 2, PSA 117.05, QED 0.38
Compound (SMILES): CCCCCCN1C=C/C(=C\C=C(C#N)C#N)c2ccccc21
InChIKey: GRNMHBUDAIEHKO-WOJGMQOQSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 303.41, ALogP 4.96, HBA 3, HBD 0, PSA 50.82, QED 0.55
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NCC(c2cccnc2)N2CCc3ccccc3C2)cc1
InChIKey: CUZLPWPPBUJSMW-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 413.57, ALogP 4.91, HBA 3, HBD 1, PSA 45.23, QED 0.65
Compound (SMILES): Cn1c(=O)c(C(=O)COC(=O)c2cc(C3CC3)nc3ccccc23)c(N)n(Cc2ccccc2)c1=O
InChIKey: YBBVUYHFZKENTD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 484.51, ALogP 2.64, HBA 9, HBD 1, PSA 126.28, QED 0.32
Compound (SMILES): N#Cc1c(N)nc(SCC(=O)NCc2ccc3c(c2)OCO3)c(C#N)c1-c1cccs1
InChIKey: GWGHVCJONQNMHX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 449.52, ALogP 3.27, HBA 9, HBD 2, PSA 134.05, QED 0.55
Compound (SMILES): Cc1nn(C)c2nc(NNC(=O)Nc3cc(Cl)nc(Cl)c3)cc(C(C)C)c12
InChIKey: RNSLRQNDXRSASX-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at S1P2 receptor (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 408.29, ALogP 4.25, HBA 6, HBD 3, PSA 96.76, QED 0.44
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1C(=O)NCc1ccccn1
InChIKey: WDNZWXXTYFECFT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 491.57, ALogP 2.92, HBA 7, HBD 2, PSA 115.09, QED 0.41
Compound (SMILES): COc1ccccc1CN1C(=O)CN(C2CCCCCC2)C(=O)C1c1ccc(F)cc1
InChIKey: NROMNCZNHPRUEC-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 424.52, ALogP 4.47, HBA 3, HBD 0, PSA 49.85, QED 0.67
Compound (SMILES): COc1cc2c(cc1OC)C(C)N(C(=O)c1nccnc1C(=O)O)CC2
InChIKey: XPQDHXJAORRQIH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
Assay: PubChem BioAssay. FRET-based counterscreen for selective VIM-2 inhibitors: dose response biochemical high throughput screening assay to identify inhibitors of IMP-1 metallo-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 > 59640 nM (pChEMBL 4.223999977111816)
Descriptors: MW 357.37, ALogP 1.95, HBA 6, HBD 1, PSA 101.85, QED 0.89
Compound (SMILES): Cc1ccc(NC(=O)CCS(=O)(=O)c2cccc3nonc23)cc1Cl
InChIKey: ALOCXTDDRFWKSD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 379.83, ALogP 2.99, HBA 6, HBD 1, PSA 102.16, QED 0.73
Compound (SMILES): CCCS(=O)(=O)N1CCCC(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C1
InChIKey: VGMILDVSDOQREH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 424.52, ALogP 1.7, HBA 6, HBD 0, PSA 104.07, QED 0.51
Compound (SMILES): COc1ccc(C2CC(c3cccs3)=NN2C(=O)CN2CCCCC2)cc1
InChIKey: UEFCNZQFBKWAOH-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based screening assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: IC50 > 67547 nM (pChEMBL 4.170000076293945)
Descriptors: MW 383.52, ALogP 3.92, HBA 5, HBD 0, PSA 45.14, QED 0.79
Compound (SMILES): CN(C)Cc1c(O)ccc2ccccc12
InChIKey: GOHHBFSPKLRUNF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 201.27, ALogP 2.61, HBA 2, HBD 1, PSA 23.47, QED 0.81
Compound (SMILES): S=C(S)NCCCn1ccnc1
InChIKey: LVVZDKOVBRQLRL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 201.32, ALogP 1.08, HBA 3, HBD 2, PSA 29.85, QED 0.43
Compound (SMILES): COC(=O)c1cc(OC)c(OC)cc1N=C(S)N1CCN(c2ccccc2)CC1
InChIKey: GYJOCYVSODNABJ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 415.52, ALogP 3.23, HBA 6, HBD 1, PSA 63.6, QED 0.35
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cc(OC)ccc21
InChIKey: YTWMJESCVWECIP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 247.25, ALogP 1.73, HBA 4, HBD 1, PSA 68.53, QED 0.9
Compound (SMILES): Cc1cc(C(=O)CSc2nnnn2-c2ccc(Cl)cc2)c(C)n1CC1CCCO1
InChIKey: GIXHWKYBMULRCW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 431.95, ALogP 3.89, HBA 8, HBD 0, PSA 74.83, QED 0.42
Compound (SMILES): O=C(Nc1ccc2nc(-c3cccs3)c(-c3cccs3)nc2c1)NC1CC1
InChIKey: DASNNXHOFVVNBS-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 392.51, ALogP 5.37, HBA 5, HBD 2, PSA 66.91, QED 0.49
Compound (SMILES): Cc1cccc(C)c1Nc1sc(C(=O)c2ccccc2)c(N)c1C(=O)Nc1ccc(F)cc1
InChIKey: IUXIJXQLJZLYTF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 459.55, ALogP 6.31, HBA 5, HBD 3, PSA 84.22, QED 0.29
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)NCCc2ccc(F)cc2)cc1
InChIKey: SWZQPOKKFFKGIU-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 407.47, ALogP 1.81, HBA 4, HBD 3, PSA 104.37, QED 0.59
Compound (SMILES): O=C(CSc1nnc(CNc2ccccc2)o1)N1CCCc2ccccc21
InChIKey: TWWZFSNOYJCUTN-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 380.47, ALogP 3.75, HBA 6, HBD 1, PSA 71.26, QED 0.66
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)NCCCl
InChIKey: JJHRSFHJNBFGHE-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 263.12, ALogP 2.71, HBA 2, HBD 2, PSA 50.36, QED 0.82
Compound (SMILES): Cc1ccc(C(=O)CC(=O)COc2ccc(Cl)cc2)cc1
InChIKey: LDTHJMYYRITOJR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 302.76, ALogP 3.87, HBA 3, HBD 0, PSA 43.37, QED 0.6
Compound (SMILES): CC(=O)N1CCC(N(C(=O)Nc2ccc(C)c(C)c2)C2CCCC2)CC1
InChIKey: IMWJJRHQJXNPBB-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 357.5, ALogP 4.09, HBA 2, HBD 1, PSA 52.65, QED 0.89
Compound (SMILES): Sc1ncnc2scc(-c3ccc(Br)cc3)c12
InChIKey: YHAFHQXSBPFUKB-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 323.24, ALogP 4.41, HBA 4, HBD 1, PSA 25.78, QED 0.53
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1ccc2[nH]cc(C(=O)NC3CCCCC3)c(=O)c2c1
InChIKey: NOQGWMQQRDJJEK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 453.56, ALogP 3.81, HBA 4, HBD 2, PSA 99.34, QED 0.59
Compound (SMILES): Cc1cccc(N=C(S)NCc2ccco2)c1C
InChIKey: QUSZZFMHHFVACA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 260.36, ALogP 3.6, HBA 2, HBD 2, PSA 37.53, QED 0.5
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccccc1
InChIKey: AAFWBBJBFBIFPB-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 354.39, ALogP 2.53, HBA 5, HBD 2, PSA 101.05, QED 0.73
Compound (SMILES): CC(=O)N1CCN(c2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)CC1
InChIKey: QMOUBAJUCQQEEL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 379.5, ALogP 3.9, HBA 3, HBD 1, PSA 52.65, QED 0.88
Compound (SMILES): Cc1nnc(NC(=O)C2COc3ccccc3O2)s1
InChIKey: IAMZJEPIWQZBPO-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 277.31, ALogP 1.63, HBA 6, HBD 1, PSA 73.34, QED 0.9
Compound (SMILES): COc1ccccc1OCCCC(=O)Nc1nccs1
InChIKey: MOYHNYHQBXHSNP-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 292.36, ALogP 2.95, HBA 5, HBD 1, PSA 60.45, QED 0.8
Compound (SMILES): c1ccc2oc(C3=NN=C(NC4CC4)SC3)cc2c1
InChIKey: HYVLRGLPMQAUPY-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 271.35, ALogP 2.99, HBA 5, HBD 1, PSA 49.89, QED 0.91
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1cc(-c2ccc(Br)cc2)on1
InChIKey: ZPJSXBQKOMNLNU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 371.23, ALogP 4.38, HBA 3, HBD 0, PSA 46.34, QED 0.68
Compound (SMILES): Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)c1cnn2cccnc12
InChIKey: BITYHARIYORRBT-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 364.38, ALogP 2.98, HBA 6, HBD 1, PSA 77.11, QED 0.6
Compound (SMILES): CCOc1cc(C(=O)O)cc(Cl)c1OCC#N
InChIKey: GXCAYGTVUVWGRJ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 255.66, ALogP 2.34, HBA 4, HBD 1, PSA 79.55, QED 0.87
Compound (SMILES): CC[C@@H]1/C=C/C=C\C[C@H](C)[C@@H](O)[C@](C)(O)C(=O)[C@H](C)[C@@H](O)[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@H](C)/C=C\C(=O)O[C@H]2[C@@H](C)[C@@H](CC1)O[C@@]1(CC[C@@H](C)[C@@H](C[C@H](C)O)O1)[C@@H]2C
InChIKey: MNULEGDCPYONBU-FOFVMWTCSA-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 791.08, ALogP 5.88, HBA 11, HBD 5, PSA 180.05, QED 0.22
Compound (SMILES): O=C(Nc1ccccn1)c1sc2cc([N+](=O)[O-])ccc2c1Cl
InChIKey: KNRKURFWIPWGKS-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 = 3729 nM (pChEMBL 5.429999828338623)
Descriptors: MW 333.76, ALogP 4.11, HBA 5, HBD 1, PSA 85.13, QED 0.58
Compound (SMILES): CN(C)c1nc(N(C)C)nc(N(C#N)CCOc2ccccc2)n1
InChIKey: RUPBLWIJNNVTPT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 327.39, ALogP 1.37, HBA 8, HBD 0, PSA 81.41, QED 0.56
Compound (SMILES): CC(C)C1=NN(C(=O)c2ccccc2)C(O)(C(C)(C)C)C1
InChIKey: XNMQYTSPQXVURX-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 288.39, ALogP 3.28, HBA 3, HBD 1, PSA 52.9, QED 0.91
Compound (SMILES): Cc1ccc(-n2c(CNc3ccc(F)cc3)nnc2SCC(=O)NCc2ccco2)cc1
InChIKey: DAFKQJJGDTZTIR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 451.53, ALogP 4.33, HBA 7, HBD 2, PSA 84.98, QED 0.37
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccc(N3CCN(S(=O)(=O)/C=C/c4ccccc4)CC3)nc2)CC1
InChIKey: MXDJRZPORLMTEV-GIJQJNRQSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 491.64, ALogP 1.14, HBA 7, HBD 0, PSA 94.13, QED 0.6
Compound (SMILES): Cc1ccc2occ(C(=O)c3ccco3)c(=O)c2c1
InChIKey: ISBRYCIGIFKFLH-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 254.24, ALogP 2.93, HBA 4, HBD 0, PSA 60.42, QED 0.66
Compound (SMILES): CCCCCCOC(=O)c1ccc(OC(=O)c2cccnc2)cc1
InChIKey: FPAGQJADJCLIDT-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 3580 nM (pChEMBL 5.449999809265137)
Descriptors: MW 327.38, ALogP 4.04, HBA 5, HBD 0, PSA 65.49, QED 0.42
Compound (SMILES): COc1ccccc1-c1nnc(SCC(=O)c2ccc(Cl)cc2)n1-c1ccccc1
InChIKey: ZVFCCIGUPDSRHC-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 435.94, ALogP 5.57, HBA 6, HBD 0, PSA 57.01, QED 0.28
Compound (SMILES): C[C@]1(C(=O)NCCCNc2ncc(C(F)(F)F)cc2Cl)C=C[C@@H](Cc2ccccc2)N1C(=O)c1ccccc1
InChIKey: UZPCRDYFFMZZGY-NEKDWFFYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 557.02, ALogP 5.75, HBA 4, HBD 2, PSA 74.33, QED 0.26
Compound (SMILES): COc1ccc(C(=O)CC(=O)C(=O)Nc2ccccc2C(F)(F)F)cc1
InChIKey: ATBQPUBHPVAWLU-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 365.31, ALogP 3.49, HBA 4, HBD 1, PSA 72.47, QED 0.48
Compound (SMILES): CC1(OC(=O)c2ccc(Cl)nc2)C(=O)C=C2C=C3CCCN3C=C2C1=O
InChIKey: YVRQGWADHKZSRC-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 370.79, ALogP 2.61, HBA 6, HBD 0, PSA 76.57, QED 0.45
Compound (SMILES): COc1ccc(N=C(S)NCc2cccs2)c(OC)c1
InChIKey: LIIHCJLSTAJYHI-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 308.43, ALogP 3.47, HBA 4, HBD 2, PSA 42.85, QED 0.5
Compound (SMILES): CCOc1ccc2nc(NC(=O)CSc3nc(SC)ns3)sc2c1
InChIKey: KHYJJEFWVGTYOW-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 398.56, ALogP 4, HBA 9, HBD 1, PSA 77, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)NCC(=O)OC(C)C(=O)Nc2ncc(Cl)cc2Cl)cc1
InChIKey: UHFKAOMOCSODLB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 446.31, ALogP 2.55, HBA 6, HBD 2, PSA 114.46, QED 0.63
Compound (SMILES): COC(=O)CSc1nc(N)c(C#N)c(-c2ccco2)c1C#N
InChIKey: ILJNNAJYEQHOGA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 314.33, ALogP 1.93, HBA 8, HBD 1, PSA 125.93, QED 0.67
Compound (SMILES): Nc1c(C(=O)CCC(=O)O)oc2ccc(Cl)cc12
InChIKey: OYWVJYAUHLAGJC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 267.67, ALogP 2.72, HBA 4, HBD 2, PSA 93.53, QED 0.83
Compound (SMILES): CCCCN1C(=O)c2ccc(C(=O)Nc3cccnc3)cc2C1=O
InChIKey: DMBZAAVTSWKZRD-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 323.35, ALogP 2.73, HBA 4, HBD 1, PSA 79.37, QED 0.86
Compound (SMILES): CCN(CCCNC(=O)CCCN1C(=O)COc2ccc(C)cc21)c1cccc(C)c1
InChIKey: XGOPPGMYKJZUOZ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 423.56, ALogP 3.84, HBA 4, HBD 1, PSA 61.88, QED 0.59
Compound (SMILES): COc1cccc(NC(=O)Nc2ccc3snnc3c2)c1
InChIKey: SCKWYJDFVHRXPZ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 300.34, ALogP 3.34, HBA 5, HBD 2, PSA 76.14, QED 0.78
Compound (SMILES): CCOc1ccc(C(=O)Cc2cc(OC)c(OC)cc2[N+](=O)[O-])cc1
InChIKey: UVPJJUGATKOQFV-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 345.35, ALogP 3.44, HBA 6, HBD 0, PSA 87.9, QED 0.41
Compound (SMILES): O=C(Cn1c(=O)sc2ccccc21)OC(CCl)CCl
InChIKey: YYAWMSJGZIYONG-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 320.2, ALogP 2.45, HBA 5, HBD 0, PSA 48.3, QED 0.63
Compound (SMILES): COc1ccc(NC(S)=Nc2cc(C)cc(C)n2)cc1OC
InChIKey: WJWIWOGYDNQXKF-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 317.41, ALogP 3.75, HBA 4, HBD 2, PSA 55.74, QED 0.51
Compound (SMILES): COC(=O)[C@H]1C[C@@H]1[C@H](NC(=O)c1cnccn1)c1ccccc1
InChIKey: JDLRIWUDMDNUEA-KCQAQPDRSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 311.34, ALogP 1.76, HBA 5, HBD 1, PSA 81.18, QED 0.85
Compound (SMILES): CN=C(S)N1CCN(c2ccc(Cl)c(Cl)c2)CC1
InChIKey: ZOGOKWMZPSMNOR-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 304.25, ALogP 3.03, HBA 2, HBD 1, PSA 18.84, QED 0.49
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2C2NC(=O)NC(C)=C2C(=O)OC(C)C)cc1Cl
InChIKey: ORDFOVOIDUDUQJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 480.95, ALogP 4.78, HBA 6, HBD 2, PSA 94.48, QED 0.49
Compound (SMILES): COc1ccc(Nc2nc(N)nc(CN3CCC(Cc4ccccc4)CC3)n2)cc1
InChIKey: WDYIDAUIWRIEAK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 404.52, ALogP 3.66, HBA 7, HBD 2, PSA 89.19, QED 0.62
Compound (SMILES): CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCN(C(=O)c4ccco4)CC3)c21
InChIKey: OEACBEADGXKZSI-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 482.36, ALogP 2.1, HBA 5, HBD 0, PSA 91.14, QED 0.67
Compound (SMILES): COc1ccc(-c2nc3c(c(SCC(=O)Nc4cccc(O)c4)n2)Cc2c(CO)cnc(C)c2O3)cc1
InChIKey: QICWBURLAZEJLT-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. PAX8: PAX8-dependent cytotoxicity Measured in Cell-Based System Using Plate Reader - 7054-06_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 10510 nM (pChEMBL 4.980000019073486)
Descriptors: MW 516.58, ALogP 4.48, HBA 9, HBD 3, PSA 126.69, QED 0.21
Compound (SMILES): CCOc1c2c(nc3ccc(Cl)cc13)CCC2
InChIKey: USBYODDZDLQESC-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 247.72, ALogP 3.78, HBA 2, HBD 0, PSA 22.12, QED 0.81
Compound (SMILES): Cc1csc2nc(-c3cccc(NC(=O)c4ccccc4Cl)c3)cn12
InChIKey: FQOXCJLRKXCLKH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 367.86, ALogP 5.28, HBA 4, HBD 1, PSA 46.4, QED 0.54
Compound (SMILES): c1ccc(CSc2nnc(Cc3ccccn3)o2)cc1
InChIKey: SZOXYPNXZWTEBN-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 283.36, ALogP 3.35, HBA 5, HBD 0, PSA 51.81, QED 0.67
Compound (SMILES): COc1ccc(Cc2nnc(NC(=O)c3ccc(OC)c(OC)c3)s2)cc1OC
InChIKey: URNMIZANNMUFSV-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 415.47, ALogP 3.42, HBA 8, HBD 1, PSA 91.8, QED 0.6
Compound (SMILES): CC1=CCC2C(=O)N(c3ccc4ccccc4n3)C(=O)C2C1
InChIKey: UFYYVRLKKCLXAZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 292.34, ALogP 3.08, HBA 3, HBD 0, PSA 50.27, QED 0.6