lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCC(=O)NC(=S)Nc1cc([N+](=O)[O-])ccc1OC
InChIKey: NXIMVQVDLDBOPI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 311.36, ALogP 2.61, HBA 5, HBD 2, PSA 93.5, QED 0.48
Compound (SMILES): COc1cc(CN2CCC(C(=O)NCC(C)(C)CN(C)C)CC2)ccc1OCc1ccccc1.O=C(O)C(=O)O
InChIKey: CKACYEXEULFMKX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 467.65, ALogP 4.19, HBA 5, HBD 1, PSA 54.04, QED 0.54
Compound (SMILES): C=CCn1c(SCC(=O)c2cccs2)nc2sc(C)cc2c1=O
InChIKey: XLMCPNJKLUUVNU-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 362.5, ALogP 3.99, HBA 7, HBD 0, PSA 51.96, QED 0.29
Compound (SMILES): COC(=O)c1ccc(Cn2cnc3c(cnn3-c3ccc(Cl)cc3)c2=O)o1
InChIKey: BVMRADWZLYCSFE-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 384.78, ALogP 2.66, HBA 8, HBD 0, PSA 92.15, QED 0.5
Compound (SMILES): O=[N+]([O-])c1cccc(NNS(=O)(=O)c2ccccc2F)c1
InChIKey: RGMHLJXVFHLLQS-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 311.29, ALogP 2.04, HBA 5, HBD 2, PSA 101.34, QED 0.65
Compound (SMILES): C=CCN(CC=C)Cc1c(O)ccc2c1oc(=O)c1ccccc12
InChIKey: MHMJKBVYSKCGGB-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule antagonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays: 2569, 2521 ]
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 321.38, ALogP 3.83, HBA 4, HBD 1, PSA 53.68, QED 0.43
Compound (SMILES): Cc1cccc(NC(=O)CSCC(=O)Nc2ccccc2N2CCCC2)c1
InChIKey: KKFGYZZTWVSUAV-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 383.52, ALogP 3.91, HBA 4, HBD 2, PSA 61.44, QED 0.76
Compound (SMILES): Cc1cc(C)nc(SCc2nnc(SCC(=O)Nc3ccc(C)c(C)c3)n2Cc2ccco2)n1
InChIKey: HDTKRFUNEJLITR-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 494.65, ALogP 4.97, HBA 9, HBD 1, PSA 98.73, QED 0.26
Compound (SMILES): CCCCC(c1nnnn1CS(=O)(=O)c1ccc(C)cc1)N1CCN(c2ccccc2)CC1.Cl
InChIKey: SPKADJFHGDJTPY-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 468.63, ALogP 3.47, HBA 8, HBD 0, PSA 84.22, QED 0.48
Compound (SMILES): CC(C)c1cc(C(=O)NCc2ccccc2)no1
InChIKey: WZKPERQTBBMSEO-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 244.29, ALogP 2.73, HBA 3, HBD 1, PSA 55.13, QED 0.9
Compound (SMILES): CCc1nnc(NC(=O)CSc2nccn2-c2cccc(C)c2C)s1
InChIKey: SMXDVUXNFOAIDJ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 373.51, ALogP 3.63, HBA 7, HBD 1, PSA 72.7, QED 0.67
Compound (SMILES): Cc1cc(C)c2c(n1)nn1c(C)c(CCC(=O)Nc3ccc(C)c(Cl)c3)c(C)nc21
InChIKey: FEUPILDNFOFOIB-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 421.93, ALogP 5.04, HBA 5, HBD 1, PSA 72.18, QED 0.5
Compound (SMILES): CSC1=N/C(=C\c2ccccc2Cl)C(=O)N1N(C)C
InChIKey: QDAACMMBTUCDDB-FLIBITNWSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 295.8, ALogP 2.72, HBA 4, HBD 0, PSA 35.91, QED 0.79
Compound (SMILES): N#Cc1c(-c2ccccc2)ccnc1Oc1ccccc1
InChIKey: RMHVGGRTGKIOQK-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 272.31, ALogP 4.41, HBA 3, HBD 0, PSA 45.91, QED 0.71
Compound (SMILES): O=C(O)c1ccc(/C=C2\COc3ccccc3C2=O)cc1
InChIKey: CGMWNDIVXUSEJG-UKTHLTGXSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 280.28, ALogP 3.04, HBA 3, HBD 1, PSA 63.6, QED 0.86
Compound (SMILES): CCCn1c(NCc2ccco2)nc2ccccc21
InChIKey: NGLVIFBDNDEZEJ-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 255.32, ALogP 3.65, HBA 4, HBD 1, PSA 42.99, QED 0.76
Compound (SMILES): Nc1nnc(-c2ccc(Cl)c(Cl)c2)s1
InChIKey: QNVGTVGYFLNBOG-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 246.12, ALogP 3.09, HBA 4, HBD 1, PSA 51.8, QED 0.84
Compound (SMILES): NC(=O)c1ccccc1NC(=O)Nc1ccc(F)c(Cl)c1
InChIKey: VWJXYCKHLKCEQZ-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 307.71, ALogP 3.22, HBA 2, HBD 3, PSA 84.22, QED 0.81
Compound (SMILES): OC(COc1ccc2ccccc2c1)Cn1ccnc1
InChIKey: QBQBSFYUSAXAQA-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 268.32, ALogP 2.48, HBA 4, HBD 1, PSA 47.28, QED 0.77
Compound (SMILES): CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc(OC)cc3OC)cc2)s1
InChIKey: PTUUPEUFXXCSSM-WUXMJOGZSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 474.56, ALogP 3.57, HBA 8, HBD 2, PSA 119.51, QED 0.46
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)[O-].[Na+]
InChIKey: SCLZRKVZRBKZCR-UHFFFAOYSA-M
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 435.89, ALogP 2.55, HBA 6, HBD 2, PSA 112.74, QED 0.71
Compound (SMILES): COc1cc(OC)c(NC(=O)c2ccc3c(c2)N(Cc2ccc(C)cc2)CCS3)cc1Cl
InChIKey: JPLXISCIRLKZPR-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 469.01, ALogP 6.03, HBA 5, HBD 1, PSA 50.8, QED 0.48
Compound (SMILES): O=C(Cn1c(=O)n(CC2CCC(C(=O)NCCc3ccccc3)CC2)c(=O)c2ccccc21)Nc1cccc(F)c1
InChIKey: IJMMIIFGEFZIHH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 556.64, ALogP 4.11, HBA 6, HBD 2, PSA 102.2, QED 0.32
Compound (SMILES): Cc1sc(NC(=O)c2ccco2)c(C(=O)c2ccc(Cl)cc2)c1C
InChIKey: UYPAJNACNZXWIE-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 359.83, ALogP 5.09, HBA 4, HBD 1, PSA 59.31, QED 0.66
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)CC(N3CCC(C(N)=O)(N4CCCCC4)CC3)C2=O)cc1
InChIKey: YULFSNDCAPWPJR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 456.54, ALogP 1.3, HBA 7, HBD 1, PSA 113.25, QED 0.51
Compound (SMILES): CCc1ccc(NC(=O)Cn2c(=O)n(Cc3nc(C)no3)c(=O)c3cc4c(cc32)OCO4)cc1
InChIKey: ODNQRWUDFBKZGJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 463.45, ALogP 1.83, HBA 10, HBD 1, PSA 130.48, QED 0.46
Compound (SMILES): COc1cc(NC(=O)CSc2nc(-c3ccco3)cc(C(F)(F)F)n2)cc(OC)c1OC
InChIKey: ZFELTWPHPHPCPX-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 469.44, ALogP 4.51, HBA 8, HBD 1, PSA 95.71, QED 0.38
Compound (SMILES): Cc1ccc(CN(Cc2cccnc2)C(=O)CN2C(=O)COc3ccccc32)o1
InChIKey: XVXLJYFYWCRKGT-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 391.43, ALogP 2.94, HBA 5, HBD 0, PSA 75.88, QED 0.65
Compound (SMILES): Cc1ccc(N(CC(N)=O)C2SC(=O)N(Cc3ccccc3)C2=O)cc1
InChIKey: PSLASVBXAGOQGH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 369.45, ALogP 2.51, HBA 5, HBD 1, PSA 83.71, QED 0.85
Compound (SMILES): S=C(NCCCc1ccccc1)Nc1ccccc1
InChIKey: KSAVTPCYXUELBT-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 270.4, ALogP 3.61, HBA 1, HBD 2, PSA 24.06, QED 0.64
Compound (SMILES): Cc1ccc(C(C(=O)NCC2CCCO2)N(Cc2ccccc2F)C(=O)Cn2nnc(-c3cccs3)n2)cc1
InChIKey: XJXSMIFAADHLRU-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 548.64, ALogP 3.91, HBA 8, HBD 1, PSA 102.24, QED 0.32
Compound (SMILES): Cn1c(-c2ccc(-c3ccccc3)cc2)cnc1S
InChIKey: JCMOOMNQDGLVDP-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 266.37, ALogP 4.04, HBA 3, HBD 1, PSA 17.82, QED 0.69
Compound (SMILES): COc1cc(NC(S)=NCc2cccs2)cc(OC)c1
InChIKey: YQERYCUIUFWEQC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 308.43, ALogP 3.66, HBA 4, HBD 2, PSA 42.85, QED 0.5
Compound (SMILES): O=C(CCC1CCCC1)c1c(O)c2ccccc2oc1=O
InChIKey: DUVZBAGDLPUVNJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 286.33, ALogP 3.65, HBA 4, HBD 1, PSA 67.51, QED 0.69
Compound (SMILES): COc1ccc(C(=O)NNC(=S)NC(=O)c2ccc(OC)cc2)cc1
InChIKey: IDFHVMUWXLIPPP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 359.41, ALogP 1.65, HBA 5, HBD 3, PSA 88.69, QED 0.57
Compound (SMILES): Cc1ccc(N(CC(=O)N2CCN(c3cc(Cl)ccc3C)CC2)S(=O)(=O)c2c(C)noc2C)cc1
InChIKey: IVKSODRHMXZNMM-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 517.05, ALogP 4.11, HBA 6, HBD 0, PSA 86.96, QED 0.49
Compound (SMILES): O=C(NCc1cccc(C(F)(F)F)c1)N1CCN(S(=O)(=O)c2ccccc2F)CC1
InChIKey: OXLOWMRPXVHCLD-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS hits for ATG4B inhibitors in a Phospholipase A2 assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 7610 nM (pChEMBL 5.119999885559082)
Descriptors: MW 445.44, ALogP 3.06, HBA 3, HBD 1, PSA 69.72, QED 0.74
Compound (SMILES): CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)NCc2cccnc2)cc1
InChIKey: SHTIGVMYCRYMIR-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 429.93, ALogP 3.63, HBA 4, HBD 1, PSA 79.37, QED 0.62
Compound (SMILES): O=C(CSc1nc(-c2ccco2)cc(C(F)(F)F)n1)NCC1CCCO1
InChIKey: HARQSSRSJZHJMD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 387.38, ALogP 3.14, HBA 6, HBD 1, PSA 77.25, QED 0.61
Compound (SMILES): Cc1cc(C(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)c(C)n1-c1ccc(Cl)cc1
InChIKey: XEPMLQFKEBTJEN-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 435.87, ALogP 4.04, HBA 6, HBD 1, PSA 94.19, QED 0.48
Compound (SMILES): Cc1ccc2c(c1)C(=O)C(=O)N2CCCOc1ccccc1C
InChIKey: YNNVFSKNTUAOSB-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 309.36, ALogP 3.3, HBA 3, HBD 0, PSA 46.61, QED 0.63
Compound (SMILES): COC(=O)c1ccc(NC(S)=NC2CCCCC2C)cc1
InChIKey: RUDVHNAWAFHILW-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 306.43, ALogP 3.75, HBA 3, HBD 2, PSA 50.69, QED 0.39
Compound (SMILES): COC(=O)c1ccc(Cn2c(SCc3ccccc3)nc3ccncc32)cc1
InChIKey: DMNCHBYUFYNVFB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 389.48, ALogP 4.56, HBA 6, HBD 0, PSA 57.01, QED 0.36
Compound (SMILES): Cn1c2cc(C#N)sc2c2cnn(Cc3ccc(F)cc3)c(=O)c21
InChIKey: WENXICOYHXGPFD-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M2 isoform. (Class of assay: confirmatory) [Related pubchem assays: 1634, 1631 ]
Measurement: Potency = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 338.37, ALogP 3.01, HBA 6, HBD 0, PSA 63.61, QED 0.56
Compound (SMILES): CCOC(=O)C1(Cc2cccc(F)c2)CCN(C(=O)C2CCCO2)CC1
InChIKey: WVGMHNBIFUKYAQ-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 363.43, ALogP 2.72, HBA 4, HBD 0, PSA 55.84, QED 0.76
Compound (SMILES): CC(=O)NC(c1ccco1)c1cc(Cl)c2cccnc2c1O
InChIKey: DQTIFNBWFWGMEC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of human platelet-type N-terminally His6-tagged 12-lipoxygenase assessed as conjugated diene product formation using arachidonic acid by UV-vis spectrophotometer analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 316.74, ALogP 3.41, HBA 4, HBD 2, PSA 75.36, QED 0.78
Compound (SMILES): CCOC(=O)c1csc(NC(=O)c2ccc(C#N)cc2)n1
InChIKey: VQXSMRKXWBVDRV-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 301.33, ALogP 2.44, HBA 6, HBD 1, PSA 92.08, QED 0.88
Compound (SMILES): CCC(C)NC(=O)C1c2ccccc2Oc2ccccc21
InChIKey: YGDBKTGSMJVKKZ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 281.36, ALogP 3.84, HBA 2, HBD 1, PSA 38.33, QED 0.93
Compound (SMILES): CN1/C(=C\C=C\C2=[N+](C)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2ccccc21.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: TUROROWBICYGHB-UHFFFAOYSA-M
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 407.58, ALogP 6.71, HBA 1, HBD 0, PSA 6.25, QED 0.43
Compound (SMILES): COc1ccc(CC(=O)Nc2cccc(C(=O)Nc3ccccc3C(=O)O)c2)cc1OC
InChIKey: HUKPMNMGLZPPTA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 434.45, ALogP 3.84, HBA 5, HBD 3, PSA 113.96, QED 0.5
Compound (SMILES): COCCn1c(N)c(N(Cc2ccccc2)C(=O)c2oc3ccccc3c2C)c(=O)[nH]c1=O
InChIKey: FRRQUAWDFXNBCC-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 448.48, ALogP 2.67, HBA 7, HBD 2, PSA 123.56, QED 0.45
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)CCn2nc(C)c(S(=O)(=O)N3CCCCC3)c2C)c1
InChIKey: XVPSVESZQIPUEB-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 462.57, ALogP 2.88, HBA 7, HBD 1, PSA 110.6, QED 0.6
Compound (SMILES): COC(=O)/C=C/c1cccc([C@H]2[C@@H]3C=CC[C@@H](C)[C@@H]3C(=O)N2Cc2ccccc2)c1
InChIKey: OBYZYNRVFLSQLZ-HLXKOHTISA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 401.51, ALogP 4.78, HBA 3, HBD 0, PSA 46.61, QED 0.41
Compound (SMILES): CCc1ccccc1NC1=NCC(=O)N1Cc1ccc2c(c1)OCO2
InChIKey: MWTFHXLRZSAMBW-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 337.38, ALogP 2.79, HBA 5, HBD 1, PSA 63.16, QED 0.93
Compound (SMILES): CCOC(=O)c1sc(NC(=O)c2ccc(OC)cc2)nc1C
InChIKey: MWWWQXAJGRHQOK-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 320.37, ALogP 2.89, HBA 6, HBD 1, PSA 77.52, QED 0.86
Compound (SMILES): O=C(Nc1ccccc1)c1cnc2n(c1=O)CCS2
InChIKey: GJUGUVNQIHINHW-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 273.32, ALogP 1.6, HBA 5, HBD 1, PSA 63.99, QED 0.84
Compound (SMILES): Oc1cc2c(cc1CN1CCN(c3ccccc3)CC1)OCO2
InChIKey: GPOVXGHECNCLEZ-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 312.37, ALogP 2.44, HBA 5, HBD 1, PSA 45.17, QED 0.94
Compound (SMILES): Br.Cn1ccnc1SCC(=O)c1ccccc1
InChIKey: KVMZTSQLYQPLGE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 232.31, ALogP 2.4, HBA 4, HBD 0, PSA 34.89, QED 0.6
Compound (SMILES): COc1ccc(-c2nc(CSCC(=O)N3CCN(c4ccc(F)cc4)CC3)c(C)o2)cc1
InChIKey: KBDSFVIZEXVVRD-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 455.56, ALogP 4.38, HBA 6, HBD 0, PSA 58.81, QED 0.53
Compound (SMILES): O=C(Nc1ccc2oc(-c3cccc4c(Br)cccc34)nc2c1)c1ccc(Br)cc1
InChIKey: JQBYCQOEPKZXGZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 522.2, ALogP 7.43, HBA 3, HBD 1, PSA 55.13, QED 0.27
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3cn(C4CCCCC4)c(=O)c4c3c3ccccc3n4C)CC2)cc1
InChIKey: BAHJOXJUQVVIOY-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 498.63, ALogP 4.97, HBA 6, HBD 0, PSA 59.71, QED 0.4
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)Cc2sc(-c3cccnc3)nc2-c2ccc(C)cc2)cc1
InChIKey: RQKVYWZLGPDISA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 442.54, ALogP 5.32, HBA 5, HBD 2, PSA 83.98, QED 0.42
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)Nc1cc(C(=O)NC2CC2)ccc1Cl
InChIKey: LQFKSJKLRULVIW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 398.68, ALogP 5.18, HBA 2, HBD 3, PSA 70.23, QED 0.66
Compound (SMILES): CCOC(=O)c1cc(-c2nnc(SCC(=O)Nc3ccc(F)cc3)o2)c(C)nc1C
InChIKey: ZLYLEWLSPLCPDX-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 430.46, ALogP 3.8, HBA 8, HBD 1, PSA 107.21, QED 0.45
Compound (SMILES): O=C1CC(=O)N(c2cccc(Br)c2)C(=O)N1
InChIKey: GYZDZIHRTZBGTR-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 283.08, ALogP 1.42, HBA 3, HBD 1, PSA 66.48, QED 0.79
Compound (SMILES): Cc1ccc(N=C(S)N(CCCN(C)C)Cc2cc3cc4c(cc3nc2O)OCO4)cc1
InChIKey: PYXGCIVQBUIKHP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 452.58, ALogP 4.35, HBA 6, HBD 2, PSA 70.42, QED 0.32
Compound (SMILES): COc1cc(/C=C(/C)[N+](=O)[O-])ccc1OCc1ccccc1Cl
InChIKey: FYIWPEZHWMFQFF-XFXZXTDPSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 333.77, ALogP 4.57, HBA 4, HBD 0, PSA 61.6, QED 0.57
Compound (SMILES): CCOc1ccc(NC(=O)c2c(NC(=O)CNCCN3CCOCC3)sc3c2CCC3)cc1
InChIKey: ILWVBZVJGZUXOY-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 = 100 nM (pChEMBL 7)
Descriptors: MW 472.61, ALogP 2.75, HBA 7, HBD 3, PSA 91.93, QED 0.46
Compound (SMILES): Cc1oc2c(F)c(F)c(F)c(F)c2c1S(=O)(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: YBQHOZVSFGTZIT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 427.3, ALogP 5.12, HBA 3, HBD 1, PSA 59.31, QED 0.36
Compound (SMILES): O=C(CSc1nnc2c(Cl)cc(Cl)cn12)N1CCN(c2ccc(F)cc2)CC1
InChIKey: DDFVRBBOCVRZKC-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 440.33, ALogP 3.62, HBA 6, HBD 0, PSA 53.74, QED 0.58
Compound (SMILES): CCc1ccccc1Nc1nc2ccccc2n1C
InChIKey: LRBOJILHRQGAKH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 251.33, ALogP 3.88, HBA 3, HBD 1, PSA 29.85, QED 0.77
Compound (SMILES): CCC(C(=O)N1CCC2(CC1)OCCO2)c1ccccc1
InChIKey: MERZLHOBEGLSIZ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 289.38, ALogP 2.55, HBA 3, HBD 0, PSA 38.77, QED 0.86
Compound (SMILES): CCc1cc2c(-c3ccccc3)cc(=O)oc2c(CN2CCOCC2)c1O
InChIKey: HTOGVDLZPALUDT-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 365.43, ALogP 3.56, HBA 5, HBD 1, PSA 62.91, QED 0.72
Compound (SMILES): Clc1ccc(OCc2nnc(SCc3nnc(-c4ccccc4)o3)o2)c(Cl)c1
InChIKey: IPQYKLIUYKIXHB-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 435.29, ALogP 5.3, HBA 8, HBD 0, PSA 87.07, QED 0.36
Compound (SMILES): COc1ccc(/C=C2/C(=O)N(c3c(F)c(F)c(F)c(F)c3F)N=C2C)cc1
InChIKey: OQQYLFCZBHXQRH-YRNVUSSQSA-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 382.29, ALogP 4.2, HBA 3, HBD 0, PSA 41.9, QED 0.35
Compound (SMILES): Cc1ccc(C(=O)Sc2cccccc2=O)cc1
InChIKey: PRJAFFSLMQEXNC-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 256.33, ALogP 3.29, HBA 3, HBD 0, PSA 34.14, QED 0.77
Compound (SMILES): O=C(NCCCc1ccccc1)c1ccc(F)cc1
InChIKey: SXACABHQNNLRCM-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 257.31, ALogP 3.19, HBA 1, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): COc1ccccc1-c1cc(C(F)(F)F)nc(N2CCCCC2)n1
InChIKey: OMZJSRWQXMFMNE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 337.35, ALogP 4.16, HBA 4, HBD 0, PSA 38.25, QED 0.84
Compound (SMILES): O=C(CSc1ccccc1)N1CCCC(Nc2ccccc2)C1
InChIKey: AQNSATIUKOMMOI-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 326.46, ALogP 3.88, HBA 3, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CN1CCC(NC(=O)c2cc(-c3cccc(Br)c3)nc3ccccc23)CC1
InChIKey: CEQMJJYZMKMQLX-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 424.34, ALogP 4.49, HBA 3, HBD 1, PSA 45.23, QED 0.67
Compound (SMILES): CCCCCCC1=Cc2cc(OC)c(OC)cc2C(C2(C(=O)OCC)CCCC2=O)O1
InChIKey: WRAZULSPEOLVKT-UHFFFAOYSA-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 430.54, ALogP 5.39, HBA 6, HBD 0, PSA 71.06, QED 0.28
Compound (SMILES): CN(CC(=O)NCc1ccncc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: AXACUJWLAYEGII-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 353.83, ALogP 1.67, HBA 4, HBD 1, PSA 79.37, QED 0.86
Compound (SMILES): Fc1ccc(-c2ccnc3nc(N4CCOCC4)nn23)cc1
InChIKey: YSVMNPZEMKYLIR-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 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 299.31, ALogP 1.77, HBA 6, HBD 0, PSA 55.55, QED 0.72
Compound (SMILES): COc1ccccc1N1C(=N)S/C(=C\c2ccc(-c3ccccc3C(=O)O)o2)C1=O
InChIKey: PNFZUCFQPLNPLV-OCFWRVAFSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a MMP-2 Fluorescence assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 420.45, ALogP 4.71, HBA 6, HBD 2, PSA 103.83, QED 0.58
Compound (SMILES): Cc1cc(Br)ccc1NC(=O)CN1C(=O)C2C3CC(c4ccccc4)C(C3)C2C1=O
InChIKey: HLOGVJRVWAHNFV-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 467.36, ALogP 4.12, HBA 3, HBD 1, PSA 66.48, QED 0.69
Compound (SMILES): CCCCCOc1ccccc1C(=O)NCCC(=O)O
InChIKey: NPYTWQLSJBLFEF-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 279.34, ALogP 2.46, HBA 3, HBD 2, PSA 75.63, QED 0.68
Compound (SMILES): CCOC(=O)CCN(Cc1sccc1C)S(=O)(=O)c1ccc(F)cc1
InChIKey: BQIAXBONHMZOFX-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 385.48, ALogP 3.34, HBA 5, HBD 0, PSA 63.68, QED 0.65
Compound (SMILES): COCC(C)OC(=O)c1c(N)n(Cc2ccco2)c2nc3ccccc3nc12
InChIKey: BURVHYLWGFCMGP-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 380.4, ALogP 3, HBA 8, HBD 1, PSA 105.4, QED 0.51
Compound (SMILES): O=C(CSC(=S)N1CCCCC1)Nc1ncc2c(n1)CCCC2=O
InChIKey: RJCXAJUDPOOXGM-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: HSF-1 induced GFP reporter and Doxycycline induced RFP reporter Measured in Cell-Based System Using Plate Reader - 2038-03_Inhibitor_DoseNoFile_CherryPick_Internal-Standard_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2118]
Measurement: AC50 = 54723 nM (pChEMBL 4.260000228881836)
Descriptors: MW 364.5, ALogP 2.44, HBA 6, HBD 1, PSA 75.19, QED 0.83