lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCC(=O)Nc1nnc(-c2cccs2)s1
InChIKey: BGOHMAJTGWYSNO-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 255.32, ALogP 1.85, HBA 6, HBD 1, PSA 64.11, QED 0.91
Compound (SMILES): COc1c2c(cc3c1OCO3)C13C=CC(OC)CC1N(C2)CC3O
InChIKey: QAHZAHIPKNLGAS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 331.37, ALogP 1.2, HBA 6, HBD 1, PSA 60.39, QED 0.82
Compound (SMILES): O=C(CCn1c(=O)[nH]c2ccsc2c1=O)Nc1ccc(F)c(F)c1
InChIKey: IRJFAALAXSAYQH-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 351.33, ALogP 2.06, HBA 5, HBD 2, PSA 83.96, QED 0.75
Compound (SMILES): CN(C(=O)c1ccc2c(Cl)c3c(nc2c1)CCC3)c1ccccc1F
InChIKey: DZSDKEQXTNUKGK-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 354.81, ALogP 4.79, HBA 2, HBD 0, PSA 33.2, QED 0.66
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)C12CC3CC(CC(C3)C1)C2
InChIKey: HFGKXGVVJZHNEY-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 323.36, ALogP 4.86, HBA 1, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): O=C(/C=C/c1ccco1)NC(=S)Nc1ccc(C(=O)O)cc1
InChIKey: LNYMJMGDLOPINF-BQYQJAHWSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 316.34, ALogP 2.5, HBA 4, HBD 3, PSA 91.57, QED 0.59
Compound (SMILES): CCN(CC)CCCN(C(=O)c1ccc(F)cc1)c1nc(-c2ccc(OC)cc2)cs1
InChIKey: LYIBOGKIVCZEPH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 441.57, ALogP 5.34, HBA 5, HBD 0, PSA 45.67, QED 0.43
Compound (SMILES): CCOc1ccc(-c2cc(OC(=O)c3ccc(F)cc3)c3c(C)oc(C)c3c(=O)c2)cc1
InChIKey: WXOPDAGQHWBVGA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 432.45, ALogP 5.83, HBA 5, HBD 0, PSA 65.74, QED 0.37
Compound (SMILES): Cc1ccc(NC(=O)CNCc2ccc(Cl)cc2Cl)cc1S(=O)(=O)N(C)C
InChIKey: MMAVXLHKRNERLZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 430.36, ALogP 3.28, HBA 4, HBD 2, PSA 78.51, QED 0.71
Compound (SMILES): O=C(COC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1O)Nc1nc2ccccc2s1
InChIKey: BLAAYCCDZNCGRW-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 489.56, ALogP 3.66, HBA 9, HBD 3, PSA 134.69, QED 0.34
Compound (SMILES): CC1CC1C(=O)OCC(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: WDWDJKCPLGLIOC-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 334.42, ALogP 1.98, HBA 4, HBD 2, PSA 84.5, QED 0.77
Compound (SMILES): CCN(CC)C(=O)c1cc([N+](=O)[O-])cc2c1-c1ccc([N+](=O)[O-])cc1C2=C(C#N)C#N
InChIKey: JZLKRKMJZPBHEB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 417.38, ALogP 3.81, HBA 7, HBD 0, PSA 154.17, QED 0.35
Compound (SMILES): Cc1noc(/C=C/c2ccco2)c1S(=O)(=O)N1CCC(C(=O)Nc2ccc(F)c(Cl)c2)CC1
InChIKey: CNCPTUBMNFZBMA-FNORWQNLSA-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 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 493.94, ALogP 4.58, HBA 6, HBD 1, PSA 105.65, QED 0.54
Compound (SMILES): CC(C)c1ccccc1N=C(S)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: VJAZVKFBAKNYRS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 397.54, ALogP 4.27, HBA 4, HBD 1, PSA 37.3, QED 0.47
Compound (SMILES): CSc1nc(Sc2ccc(Cl)cc2)c2ccccc2n1
InChIKey: PLOLPCILJMUBOB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 318.85, ALogP 5.16, HBA 4, HBD 0, PSA 25.78, QED 0.38
Compound (SMILES): Cc1ccc(N=C(S)N(CCCN2CCN(C)CC2)Cc2cccs2)cc1C
InChIKey: RPKPBLGOGRELES-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 416.66, ALogP 4.42, HBA 4, HBD 1, PSA 22.08, QED 0.41
Compound (SMILES): CN(CCOc1ccccc1)C(=O)c1cc(-c2ccco2)nc2ccccc12
InChIKey: XJHYWPPVYPQWRD-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 372.42, ALogP 4.65, HBA 4, HBD 0, PSA 55.57, QED 0.49
Compound (SMILES): COc1cccc(C(=O)Nc2nc3ccccc3[nH]2)c1
InChIKey: HXHRXGAOJPZWMK-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 267.29, ALogP 2.82, HBA 3, HBD 2, PSA 67.01, QED 0.77
Compound (SMILES): Cc1cc(C)cc(NC(=O)CCC(=O)Nc2cc(C)on2)c1
InChIKey: MFMVQDDZBSPGLO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 301.35, ALogP 2.96, HBA 4, HBD 2, PSA 84.23, QED 0.89
Compound (SMILES): Cc1ccc(NC(S)=NCc2cccs2)cc1
InChIKey: PDGPJGDYXRBMQB-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 262.4, ALogP 3.95, HBA 2, HBD 2, PSA 24.39, QED 0.49
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1NCC(=O)c1ccc(C)cc1
InChIKey: VSAKPJKYKIWRJU-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 300.31, ALogP 3.21, HBA 5, HBD 1, PSA 81.47, QED 0.5
Compound (SMILES): Cc1ccc(NC(=O)c2oc3ccc(S(=O)(=O)N4CCOCC4)cc3c2C)cc1C
InChIKey: WOFAMZWZAGNJDE-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 428.51, ALogP 3.63, HBA 5, HBD 1, PSA 88.85, QED 0.69
Compound (SMILES): N#Cc1cc2c(nc1SCc1cccnc1)CCCCC2
InChIKey: NHDULFCCABKQLW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 295.41, ALogP 3.91, HBA 4, HBD 0, PSA 49.57, QED 0.64
Compound (SMILES): Cn1c(/C(C#N)=C2/CCCCCN2)nc2ccccc21
InChIKey: UQKAEJVGHFEFGU-SEYXRHQNSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 266.35, ALogP 2.97, HBA 4, HBD 1, PSA 53.64, QED 0.81
Compound (SMILES): Cc1ccc(-c2nc3ccccc3c(=O)n2-n2cccc2)cc1
InChIKey: NLARMALPRYDCQD-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 301.35, ALogP 3.48, HBA 4, HBD 0, PSA 39.82, QED 0.57
Compound (SMILES): Cc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2F)cc1F
InChIKey: JRBMDZJGIOWRKH-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 408.47, ALogP 4.09, HBA 3, HBD 1, PSA 66.48, QED 0.83
Compound (SMILES): COc1ccc(CNC(=O)CN2C(=O)C3CCCN3c3ncc(Cl)cc32)cc1
InChIKey: NACIVPUQFGYQCN-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 400.87, ALogP 2.38, HBA 5, HBD 1, PSA 74.77, QED 0.83
Compound (SMILES): Cc1ccc(CC2CC(=O)N(Cc3ccco3)C2=O)cc1
InChIKey: YOLUVGBTNHDCSC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 283.33, ALogP 2.71, HBA 3, HBD 0, PSA 50.52, QED 0.81
Compound (SMILES): O=c1cc(CN2CCCCCC2)nc2sccn12
InChIKey: PABJUNGANLXHMX-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 263.37, ALogP 2.13, HBA 5, HBD 0, PSA 37.61, QED 0.83
Compound (SMILES): O=C(NNC1=Nc2cccc3cccc1c23)c1ccccc1Br
InChIKey: WSPFNAFYKVQRIX-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 366.22, ALogP 3.93, HBA 3, HBD 2, PSA 53.49, QED 0.64
Compound (SMILES): CC(C)c1nc(SCC(=O)Nc2cnc(O)nc2O)c2cnn(-c3ccccc3)c2n1
InChIKey: AITPCCGDTWIKAP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 437.49, ALogP 2.87, HBA 10, HBD 3, PSA 138.94, QED 0.31
Compound (SMILES): O=C(NCc1ccccc1)c1cc2sccc2n1Cc1ccc(Cl)cc1
InChIKey: FSDXXGLTFGVUOL-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 380.9, ALogP 5.33, HBA 3, HBD 1, PSA 34.03, QED 0.5
Compound (SMILES): CC(=O)N(CC(C)(C)CC=C(C)C)c1ccccc1
InChIKey: PZGQCQYATORQRP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 259.39, ALogP 4.42, HBA 1, HBD 0, PSA 20.31, QED 0.72
Compound (SMILES): CS(=O)(=O)CCCCN=C=S
InChIKey: WNCZPWWLBZOFJL-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 193.29, ALogP 0.91, HBA 4, HBD 0, PSA 46.5, QED 0.37
Compound (SMILES): C#CCOc1ccccc1CNc1ccccc1
InChIKey: SABXVGYPOCSHOW-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 237.3, ALogP 3.31, HBA 2, HBD 1, PSA 21.26, QED 0.81
Compound (SMILES): O=S(=O)(c1ccccc1)N1CN2CN(C1)CN(S(=O)(=O)c1ccccc1)C2
InChIKey: QQOGRSKRFUQIAI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 408.51, ALogP 0.79, HBA 6, HBD 0, PSA 81.24, QED 0.74
Compound (SMILES): c1ccc(CN2c3ccccc3-c3nc4ccccc4n3C2c2ccccn2)cc1
InChIKey: NTKLWLSNBMKSBC-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 388.47, ALogP 5.67, HBA 4, HBD 0, PSA 33.95, QED 0.4
Compound (SMILES): COc1ccc2c(c1)C(NC(=O)C(F)(F)F)CC2=O
InChIKey: CFPKKCPREADDCE-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 273.21, ALogP 2, HBA 3, HBD 1, PSA 55.4, QED 0.9
Compound (SMILES): CC(C)CCNC(=O)c1ccc(CSCc2cccc(F)c2)o1
InChIKey: RMISNYRYBQSEDD-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 335.44, ALogP 4.63, HBA 3, HBD 1, PSA 42.24, QED 0.76
Compound (SMILES): O=C(NCc1ccc(F)cc1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1
InChIKey: BJROQKFYPRCGFD-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 448.52, ALogP 2.7, HBA 5, HBD 1, PSA 84.94, QED 0.76
Compound (SMILES): CC(C)CCNC(=O)c1ccc(C2SCC(=O)N2Cc2ccco2)cc1
InChIKey: WVQHOERGVOLNPH-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 372.49, ALogP 3.83, HBA 4, HBD 1, PSA 62.55, QED 0.8
Compound (SMILES): CN(C)CCCN1c2ccc3ccccc3c2Sc2cccc(Cl)c21
InChIKey: YQQOWRFAYJNTDF-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 368.93, ALogP 6.05, HBA 3, HBD 0, PSA 6.48, QED 0.55
Compound (SMILES): CCCN(CC(=O)Nc1ccccc1C)C(=O)/C=C/c1cccs1
InChIKey: LZHHJVZVZPWTBW-ZHACJKMWSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 342.46, ALogP 3.95, HBA 3, HBD 1, PSA 49.41, QED 0.77
Compound (SMILES): Cc1cccc(C)c1NC(=O)CSc1nnc(-c2ccncc2)n1Cc1ccco1
InChIKey: SAARVUYQAWRCGF-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 419.51, ALogP 4.33, HBA 7, HBD 1, PSA 85.84, QED 0.45
Compound (SMILES): CC(C)(C)C(=O)[C@H]1[C@H](c2ccccc2)[C@@]2(N=C(c3ccccc3)OC2=O)C2c3ccccc3C=NN21
InChIKey: ILSFKDYQNWXPHW-ZAEOCDGNSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 477.56, ALogP 4.9, HBA 6, HBD 0, PSA 71.33, QED 0.5
Compound (SMILES): Cc1ccccc1Cn1c(O)c(N=NC(S)=Nc2ccccc2F)c2ccccc21
InChIKey: XSJVYXNQHHZDJN-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 418.5, ALogP 6.54, HBA 4, HBD 2, PSA 62.24, QED 0.17
Compound (SMILES): COc1cccc(/C=C2\SC(=S)N(CCCC(=O)N3CCCCC3CCO)C2=O)c1
InChIKey: WZYWZUVVIRNXBN-CYVLTUHYSA-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 448.61, ALogP 3.44, HBA 6, HBD 1, PSA 70.08, QED 0.49
Compound (SMILES): COCCCNC(=O)c1ccc2nc(Cc3ccc(OC)cc3)oc2c1
InChIKey: MMIAINURSFZLCZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 354.41, ALogP 3.19, HBA 5, HBD 1, PSA 73.59, QED 0.63
Compound (SMILES): Cc1c(Cl)cccc1N=C(S)N1CCN(c2ncccn2)CC1
InChIKey: UVWSWGDBINBJJL-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 347.88, ALogP 3.18, HBA 4, HBD 1, PSA 44.62, QED 0.51
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1ccc(F)c(S(=O)(=O)NCc2cccs2)c1
InChIKey: YUKWDCNWSHYLAY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 424.91, ALogP 4.27, HBA 4, HBD 2, PSA 75.27, QED 0.62
Compound (SMILES): CCC1CCCCN1CCCNC(=O)c1ccc2c(c1)N(Cc1ccccc1F)C(=O)c1ccccc1S2(=O)=O
InChIKey: MAGIWMBDQXZCBT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 563.7, ALogP 5.2, HBA 5, HBD 1, PSA 86.79, QED 0.38
Compound (SMILES): CCOCCc1nn2c(=O)cc(COC(=O)c3ccc(NC(=O)c4ccc(F)cc4)cc3)nc2s1
InChIKey: GLHFMNBYXXUAHT-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 496.52, ALogP 3.48, HBA 9, HBD 1, PSA 111.89, QED 0.28
Compound (SMILES): COCCN=C(S)NN(c1ccccc1)c1ccccc1
InChIKey: ZTUBIIWVFNNHTK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 301.42, ALogP 3.26, HBA 3, HBD 2, PSA 36.86, QED 0.28
Compound (SMILES): COc1ccc2c(=O)cc(-c3ccc(O)cc3)oc2c1
InChIKey: DZUKXCCSULKRJA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 268.27, ALogP 3.17, HBA 4, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): CC1CN=C(Nc2ccccc2)S1
InChIKey: QQURMDYWWNVZAF-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 192.29, ALogP 2.59, HBA 3, HBD 1, PSA 24.39, QED 0.74
Compound (SMILES): CCCC(=O)N(Cc1cc2cc(C)ccc2nc1O)c1ccccc1OC
InChIKey: JAHRVZKMGXBMFR-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 364.45, ALogP 4.59, HBA 4, HBD 1, PSA 62.66, QED 0.69
Compound (SMILES): CC(=O)c1ccc(OCCCC(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)cc1
InChIKey: VCVAUKNCINQFNY-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 436.56, ALogP 2.64, HBA 6, HBD 0, PSA 83.99, QED 0.47
Compound (SMILES): O=C(COc1ccc2ccccc2c1Br)NNC(=O)Nc1ccccc1
InChIKey: QVSHZJUQZPHTNM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 414.26, ALogP 3.83, HBA 3, HBD 3, PSA 79.46, QED 0.57
Compound (SMILES): COc1ccc(C2=NC(C)(C)N(CC(=O)Nc3cc(OC)cc(OC)c3)C2=O)cc1
InChIKey: LGIACUBPANYMSP-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 411.46, ALogP 2.72, HBA 6, HBD 1, PSA 89.46, QED 0.76
Compound (SMILES): Cc1nn(C)cc1/C=C1\CCC/C(=C\c2cn(C)nc2C)C1=O
InChIKey: UXJVTENAJMVAKT-VOMDNODZSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 310.4, ALogP 2.99, HBA 5, HBD 0, PSA 52.71, QED 0.8
Compound (SMILES): O=C(c1ccncc1)N(Cc1cc2ccccc2nc1O)C1CCCCC1
InChIKey: JUVPAEJFLLWYII-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 361.45, ALogP 4.31, HBA 4, HBD 1, PSA 66.32, QED 0.75
Compound (SMILES): CCOC(=O)CNC(=O)c1cccnc1Oc1ccc(Cl)cc1
InChIKey: VQENMPXIFJASQX-UHFFFAOYSA-N
Target: Sialic acid-binding Ig-like lectin 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y336
Assay: Hs-Siglec9 ALPHAscreen SOP 20170721
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 334.76, ALogP 2.82, HBA 5, HBD 1, PSA 77.52, QED 0.82
Compound (SMILES): Cc1cccc(NC(S)=Nc2cccc3ccccc23)c1
InChIKey: OACYRDDHQHRQLQ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 292.41, ALogP 5.18, HBA 1, HBD 2, PSA 24.39, QED 0.38
Compound (SMILES): CCCC(=O)Nc1cccc(NC(=S)NC(=O)c2cccs2)c1
InChIKey: MNGKEJGXUHDUBS-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 347.47, ALogP 3.61, HBA 4, HBD 3, PSA 70.23, QED 0.72
Compound (SMILES): CS(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3ccc(OC(=O)c4ccco4)cc3)C(=N)N21
InChIKey: IVEROEIWNQTDKR-GODSMQODSA-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 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 444.45, ALogP 2.12, HBA 9, HBD 1, PSA 142.46, QED 0.33
Compound (SMILES): Cl.N=c1sccn1CC(=O)N1N=C(c2ccc(Cl)cc2)CC1c1ccco1
InChIKey: UFRFXJRVCMONBG-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 386.86, ALogP 3.65, HBA 6, HBD 1, PSA 74.59, QED 0.74
Compound (SMILES): COCCOC(=O)CSc1ncccc1-c1nc2cc(C)c(C)cc2[nH]1
InChIKey: VSOLQUZAOCYKSY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 371.46, ALogP 3.52, HBA 6, HBD 1, PSA 77.1, QED 0.39
Compound (SMILES): CN(C)c1ccc(C(CNC(=O)c2ccccc2Br)c2c[nH]c3ccccc23)cc1
InChIKey: MZJWTRYYDITWHA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 462.39, ALogP 5.56, HBA 2, HBD 2, PSA 48.13, QED 0.39
Compound (SMILES): CCOc1ccc(NC(=O)C2C3CCC4C(CCC32)C4(Cl)Cl)cc1
InChIKey: VSTUIVZSQLCSLN-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 368.3, ALogP 4.88, HBA 2, HBD 1, PSA 38.33, QED 0.77
Compound (SMILES): C=CCO/C(O)=C1\C(C)=NC(SCC(=O)OCC)=C(C#N)C1c1ccc(C)cc1
InChIKey: QTFLOPFQHBSKCJ-ZBJSNUHESA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 412.51, ALogP 4.56, HBA 7, HBD 1, PSA 91.91, QED 0.38
Compound (SMILES): CCCCC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)c2ccco2)cc1
InChIKey: NMERYNRNQRUDEZ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 388.45, ALogP 2.36, HBA 5, HBD 4, PSA 112.47, QED 0.45
Compound (SMILES): COc1ccc(NC(=O)CC(c2ccc(F)cc2)c2ccc(OC(C)C)cc2)cc1
InChIKey: XNLWJCPLCGWABX-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 407.49, ALogP 5.78, HBA 3, HBD 1, PSA 47.56, QED 0.51
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CCN2C(=O)C3CCCCC3C2=O)c1
InChIKey: KAOGJZAMLRBDLW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 469.56, ALogP 3.02, HBA 5, HBD 1, PSA 103.86, QED 0.63
Compound (SMILES): Cc1cc(NC(=O)c2cc(-c3ccco3)on2)no1
InChIKey: DGYHJZSXTFCMEA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 259.22, ALogP 2.48, HBA 6, HBD 1, PSA 94.3, QED 0.78
Compound (SMILES): Cc1nc2cnc(N(C)C)nc2n(C)c1=O
InChIKey: MJOYHZDDYRVRCN-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 219.25, ALogP 0.1, HBA 6, HBD 0, PSA 63.91, QED 0.68
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)c2cc(-c3cccs3)nc3ccccc23)cc1
InChIKey: KAMKYIUWYQITKT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 423.52, ALogP 3.54, HBA 5, HBD 2, PSA 102.15, QED 0.51
Compound (SMILES): CC(C)(Oc1ccc(-c2cccc3ccccc23)cc1)C(=O)O
InChIKey: JTWKEZBNKHBDAW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 306.36, ALogP 4.75, HBA 2, HBD 1, PSA 46.53, QED 0.76
Compound (SMILES): Cc1ccc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2cc(C)on2)cc1
InChIKey: YACPFLXDNPGORQ-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for inhibitors of the Hepatitis C Virus non-structural protein 3 helicase (NS3). (Class of assay: confirmatory) [Related pubchem assays: 1830 (Summary AID.), 1800 (Primary screen (NS3 inhibitors).), 1943 (Confirmation screen (NS3 inhibitors).)]
Measurement: IC50 = 2493 nM (pChEMBL 5.599999904632568)
Descriptors: MW 414.42, ALogP 4.82, HBA 6, HBD 1, PSA 96.78, QED 0.48
Compound (SMILES): COCCN(CC(=O)NC1CCCCC1)C(=O)CSc1nc2ccccc2o1
InChIKey: QYKHEEYKJOPECJ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 405.52, ALogP 2.84, HBA 6, HBD 1, PSA 84.67, QED 0.65
Compound (SMILES): COc1ccc(-c2oc3ncn(Cc4ccco4)c(=N)c3c2-c2ccc(OC)cc2)cc1
InChIKey: YKKMJJGWUMHXHZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 427.46, ALogP 5.1, HBA 7, HBD 1, PSA 86.41, QED 0.41
Compound (SMILES): CC(=O)CS(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)CC(C)=O)cc2)cc1
InChIKey: ZTAJMNFNNJDTDD-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 410.47, ALogP 2.2, HBA 7, HBD 0, PSA 111.65, QED 0.66
Compound (SMILES): COc1ccc(C(=O)CCS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: LVEZHMRMQNGHPJ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 318.39, ALogP 3.05, HBA 4, HBD 0, PSA 60.44, QED 0.77
Compound (SMILES): CC(C)(c1ccccc1)c1ccc(OCC(O)CN2CCCC2)cc1.Cl
InChIKey: DJTISJPDWIKFOP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 339.48, ALogP 3.85, HBA 3, HBD 1, PSA 32.7, QED 0.83
Compound (SMILES): COc1ccc(-[n+]2c(-c3ccc(Br)cc3)cn3c2CCC3)cc1.[Br-]
InChIKey: QXZNWXOOAGERLI-UHFFFAOYSA-M
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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 370.27, ALogP 4.15, HBA 2, HBD 0, PSA 18.04, QED 0.63
Compound (SMILES): COC(=O)c1ccc(CSc2nnc(-c3ccncc3)o2)o1
InChIKey: AVMFKGTWWBWZLN-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 317.33, ALogP 2.8, HBA 8, HBD 0, PSA 91.25, QED 0.52
Compound (SMILES): Cn1cnnc1SCc1ccc(C(=O)NN)cc1
InChIKey: PUPUBVKMEUONCB-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 263.33, ALogP 0.71, HBA 6, HBD 2, PSA 85.83, QED 0.37
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCOCC4)c(Cl)c3n2)cc1
InChIKey: QKSADCKBSWCNCC-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 440.81, ALogP 3.55, HBA 6, HBD 0, PSA 68.96, QED 0.62
Compound (SMILES): COC(=O)C/C=C\[C@@H](C)[C@@H](/C=N\OC[C@@H](O)[C@H]1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1O)OC
InChIKey: JOOFLNOPMODRHL-PCZNLFPRSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 417.46, ALogP 0.36, HBA 10, HBD 2, PSA 125.27, QED 0.22
Compound (SMILES): CCOC(=O)c1c(C)oc2c1c(C(c1ccccc1)N1CCOCC1)c(O)c1ccccc12
InChIKey: CYCUGYXZROHKEM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 445.52, ALogP 5.2, HBA 6, HBD 1, PSA 72.14, QED 0.43
Compound (SMILES): CSc1ccccc1OCc1cc(C(=O)NC2CCOC2)no1
InChIKey: UBLYEXGEDRDDBA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 334.4, ALogP 2.49, HBA 6, HBD 1, PSA 73.59, QED 0.82
Compound (SMILES): O=C(Nc1cccc2ccccc12)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: OETDQTFZHCTUIL-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 389.46, ALogP 3.92, HBA 4, HBD 1, PSA 54.04, QED 0.74