lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cl.OC(COc1ccccc1)CN1C2=NCCCN2c2ccccc21
InChIKey: HOIRJPXBPZCQQT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 323.4, ALogP 2.51, HBA 5, HBD 1, PSA 48.3, QED 0.92
Compound (SMILES): c1ccc2c(c1)Cn1c-2nc2ccccc21
InChIKey: KXALWURUWCCXLJ-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 206.25, ALogP 3.07, HBA 2, HBD 0, PSA 17.82, QED 0.43
Compound (SMILES): O=C(CSc1nncs1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: QPTGSYMLHGSNLJ-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 384.51, ALogP 1.16, HBA 7, HBD 0, PSA 83.47, QED 0.72
Compound (SMILES): Cc1ccccc1C1=Nn2c(nnc2-c2ccco2)SC1
InChIKey: VEGHGGVTQLIDSY-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 10816 nM (pChEMBL 4.96999979019165)
Descriptors: MW 296.36, ALogP 3.2, HBA 6, HBD 0, PSA 56.21, QED 0.73
Compound (SMILES): O=c1[nH][nH]c(=S)n1-c1ccccc1C(F)(F)F
InChIKey: ISWVLXPPBVIRDN-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 261.23, ALogP 2.24, HBA 3, HBD 2, PSA 53.58, QED 0.77
Compound (SMILES): COc1ccc(C(=O)Cn2nnc(-c3ccccc3NC(=O)C3CCCCC3)n2)cc1
InChIKey: DSIDZIHSTXWRJQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 419.49, ALogP 3.75, HBA 7, HBD 1, PSA 99, QED 0.59
Compound (SMILES): Cc1ccc(S(=O)(=O)c2cc3cc(Br)ccc3oc2=O)cc1
InChIKey: PFBJOWKIKGOTPK-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 379.23, ALogP 3.7, HBA 4, HBD 0, PSA 64.35, QED 0.64
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)N1CCN(S(=O)(=O)c2ccc3c(ccn3C)c2)CC1
InChIKey: UNIGVLIIHQVQAM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 462.96, ALogP 3.38, HBA 5, HBD 1, PSA 83.88, QED 0.64
Compound (SMILES): CC1(C(=O)OCC(=O)Nc2ccccc2Cl)CC1(Cl)Cl
InChIKey: ZFYHWNXRNCZEMC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 336.6, ALogP 3.41, HBA 3, HBD 1, PSA 55.4, QED 0.68
Compound (SMILES): COC(C(=O)Nc1ccc(S(=O)(=O)Nc2c(C)cccc2C)cc1)c1ccccc1
InChIKey: FIZOJTTUSCXPTL-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 424.52, ALogP 4.43, HBA 4, HBD 2, PSA 84.5, QED 0.59
Compound (SMILES): O=C(Nc1cccc(OC(=O)c2ccc(Br)o2)c1)c1ccccc1
InChIKey: USRVFRIBEXPUAU-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 48.5 nM (pChEMBL 7.309999942779541)
Descriptors: MW 386.2, ALogP 4.51, HBA 4, HBD 1, PSA 68.54, QED 0.53
Compound (SMILES): CN1CCN(Cc2ccc(Sc3ccc(Cl)cc3)c([N+](=O)[O-])c2)CC1
InChIKey: HRGXNVAXDCCHTJ-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 377.9, ALogP 4.15, HBA 5, HBD 0, PSA 49.62, QED 0.58
Compound (SMILES): COCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(C)c1
InChIKey: HJRQKNLDSBQJTH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 357.41, ALogP 0.85, HBA 8, HBD 1, PSA 83.08, QED 0.66
Compound (SMILES): O=C(C1CC1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIKey: XOLRLGGCWPPQHS-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 352.41, ALogP 0.7, HBA 5, HBD 0, PSA 76.15, QED 0.8
Compound (SMILES): COc1ccccc1CCNC(=O)Cc1c(C)c2cc(Cl)c(O)cc2oc1=O
InChIKey: SZBVZIIVTCYCTM-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 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 401.85, ALogP 3.37, HBA 5, HBD 2, PSA 88.77, QED 0.62
Compound (SMILES): Cc1cc(=O)oc(C)c1C(=O)OCC(=O)c1ccc(Br)cc1
InChIKey: YUWYSEPKTFFSLW-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 365.18, ALogP 3.06, HBA 5, HBD 0, PSA 73.58, QED 0.62
Compound (SMILES): CC[C@@]1(c2ccccc2OC)ON(c2ccccc2C(F)(F)F)C1=O
InChIKey: AVRZUCDRTVKLQM-KRWDZBQOSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID493002]
Measurement: IC50 = 4270 nM (pChEMBL 5.369999885559082)
Descriptors: MW 351.32, ALogP 4.3, HBA 3, HBD 0, PSA 38.77, QED 0.82
Compound (SMILES): O=C1CSC(c2ccccc2Cl)c2cc(Cl)ccc2N1
InChIKey: KQEPIRKXSUIUTH-UHFFFAOYSA-N
Target: Mitochondrial sodium/calcium exchanger protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q6J4K2
Assay: Inhibition of mitochondrial sodium/calcium exchanger (unknown origin)
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 324.23, ALogP 4.77, HBA 2, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): CN1CCN(Cc2cc(COCc3ccccc3)c3cccnc3c2O)CC1
InChIKey: VYDKIYBONPPDRB-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 377.49, ALogP 3.4, HBA 5, HBD 1, PSA 48.83, QED 0.71
Compound (SMILES): NC(=O)C1(N2CCCCC2)CCN(C(=O)c2ccc(C#Cc3ccccc3)o2)CC1
InChIKey: IFPGLCJIIGVIOI-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 405.5, ALogP 2.63, HBA 4, HBD 1, PSA 79.78, QED 0.8
Compound (SMILES): O=C1C=C2C=C[C@H]3C[C@]2(O1)[C@@H]1CCCCN13
InChIKey: SWZMSZQQJRKFBP-GMXVVIOVSA-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 217.27, ALogP 1.41, HBA 3, HBD 0, PSA 29.54, QED 0.57
Compound (SMILES): O=C(CN1C(=O)S/C(=C\c2ccc(F)cc2)C1=O)Nc1cccc(S(=O)(=O)NCc2ccco2)c1
InChIKey: LPLPMWWPHRKPQQ-JAIQZWGSSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 515.54, ALogP 3.57, HBA 7, HBD 2, PSA 125.79, QED 0.44
Compound (SMILES): O=C(c1cnccn1)N1CCC2(CCCN(Cc3nccs3)C2)CC1
InChIKey: YSAVRGGUVHEEPY-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 357.48, ALogP 2.45, HBA 6, HBD 0, PSA 62.22, QED 0.84
Compound (SMILES): Cn1cc(/C=C(\C(=O)O)C(C(=O)O)=C2CCCCC2)c2ccccc21
InChIKey: VFWPAHUMBGIQIX-WJDWOHSUSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 339.39, ALogP 3.99, HBA 3, HBD 2, PSA 79.53, QED 0.83
Compound (SMILES): O=C(Nc1ccccc1)c1ccc(S(=O)(=O)NCc2cccnc2)cc1
InChIKey: RUPYJJDFNZWYFF-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 367.43, ALogP 2.81, HBA 4, HBD 2, PSA 88.16, QED 0.7
Compound (SMILES): Cc1nnc2c3ccccc3c(Cl)nn12
InChIKey: KBOSDDNHLXFFIB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 218.65, ALogP 2.24, HBA 4, HBD 0, PSA 43.08, QED 0.58
Compound (SMILES): O=C(CSc1nc(-c2ccccc2O)n[nH]1)N1CCCc2ccccc21
InChIKey: LCVTUJSVPBFKAI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 366.45, ALogP 3.25, HBA 5, HBD 2, PSA 82.11, QED 0.69
Compound (SMILES): CCN(CC)c1ccc(C2=NNC(=O)CC2C)cc1[N+](=O)[O-]
InChIKey: YOSSKNZHADPXJX-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of human recombinant PDE3B
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 304.35, ALogP 2.3, HBA 5, HBD 1, PSA 87.84, QED 0.67
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(CN(c2ccc(C)c(C)c2)S(C)(=O)=O)cc1
InChIKey: ZCOGISCLRFAOTF-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 483.55, ALogP 4.44, HBA 6, HBD 1, PSA 118.85, QED 0.37
Compound (SMILES): CCNS(=O)(=O)c1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIKey: DWUXNTNPZFMOAB-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 387.38, ALogP 3.65, HBA 3, HBD 3, PSA 87.3, QED 0.73
Compound (SMILES): Cc1nnc(SCc2ccccc2CSc2nnc(C)s2)s1
InChIKey: RCCVYJHLDSADMV-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 366.56, ALogP 4.59, HBA 8, HBD 0, PSA 51.56, QED 0.59
Compound (SMILES): COc1ccc(C(C)(C)C)cc1NC(=O)c1cncc(Br)c1
InChIKey: VDSMXLIOVPBSOO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 363.26, ALogP 4.4, HBA 3, HBD 1, PSA 51.22, QED 0.88
Compound (SMILES): O=C(NCc1ccccc1F)c1ccc2c(c1)OCCO2
InChIKey: HVJHNSJQOKNDHU-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 287.29, ALogP 2.53, HBA 3, HBD 1, PSA 47.56, QED 0.94
Compound (SMILES): CCCc1nc2[nH]nc(N)c2c2c1CCCC2
InChIKey: ILRBNIWYTJOMCX-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 230.31, ALogP 2.37, HBA 3, HBD 2, PSA 67.59, QED 0.83
Compound (SMILES): CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC
InChIKey: RZNRKXGAJMGLIM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 495.68, ALogP 5.71, HBA 6, HBD 0, PSA 77.05, QED 0.09
Compound (SMILES): O=C(Nc1nccs1)c1c(O)c2cccc3c2n(c1=O)CCC3
InChIKey: NTLLMIRIELGOBW-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 327.37, ALogP 2.36, HBA 6, HBD 2, PSA 84.22, QED 0.76
Compound (SMILES): O=C(c1ccccc1)c1sc(N2CCOCC2)nc1-c1ccccc1
InChIKey: LHLMRDAASBJJEP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LOX expressed in Escherichia coli BL21 using arachidonic acid as substrate by UV-vis spectrophotometric method
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 350.44, ALogP 3.88, HBA 5, HBD 0, PSA 42.43, QED 0.67
Compound (SMILES): CCCCCn1c(=O)c(C(=O)NCc2ccccn2)c(O)c2ccccc21
InChIKey: LERMIPDQTUVJBE-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 365.43, ALogP 3.22, HBA 5, HBD 2, PSA 84.22, QED 0.63
Compound (SMILES): COc1ccc(OC)c2sc(NC(=O)c3ccc(Br)s3)nc12
InChIKey: KJHSZKFNWAMUIB-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2582, AID2599]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 399.29, ALogP 4.39, HBA 6, HBD 1, PSA 60.45, QED 0.71
Compound (SMILES): CCc1cc(=O)oc2cc(OCC(=O)O)c(Cl)cc12
InChIKey: LQKYZSYRLWUYET-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 282.68, ALogP 2.47, HBA 4, HBD 1, PSA 76.74, QED 0.87
Compound (SMILES): Cc1csc2nc(COc3ccc(NC(=O)COc4ccc(F)cc4)cc3)cc(=O)n12
InChIKey: AQAXHKSIPWZVAS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 439.47, ALogP 3.8, HBA 7, HBD 1, PSA 81.93, QED 0.47
Compound (SMILES): Cc1ccc(C(=O)C2(C)C3c4cc(Br)ccc4OC(=O)C32C(=O)c2ccco2)cc1
InChIKey: FVJCTUJDQHORGG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 465.3, ALogP 5.13, HBA 5, HBD 0, PSA 73.58, QED 0.23
Compound (SMILES): NC(=O)c1cc(-c2ccccc2)sc1NC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1
InChIKey: MSYCTQCXKWCEQM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 491.62, ALogP 2.78, HBA 7, HBD 2, PSA 118.8, QED 0.53
Compound (SMILES): Cc1ccc(NC(=O)c2noc3c2CCCCC3)cc1
InChIKey: PELRDEHUTROUKW-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 270.33, ALogP 3.5, HBA 3, HBD 1, PSA 55.13, QED 0.85
Compound (SMILES): COc1ccc(-c2nc3c(-c4ccc(F)cc4)cnn3cc2C)cc1F
InChIKey: RJWCZBUEDNDZOK-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 351.36, ALogP 4.66, HBA 4, HBD 0, PSA 39.42, QED 0.54
Compound (SMILES): Nc1ccc2cc(Br)ccc2c1
InChIKey: UBLKHAWYJFEPDX-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 222.09, ALogP 3.18, HBA 1, HBD 1, PSA 26.02, QED 0.68
Compound (SMILES): CCOc1ccc2nc(NC(=O)C(NS(=O)(=O)c3cccc4nsnc34)C(C)C)sc2c1
InChIKey: SVLXQEGZXIWOFB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 491.62, ALogP 3.64, HBA 9, HBD 2, PSA 123.17, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)COc2ccc3c4c(c(=O)oc3c2)CCC4)cc1
InChIKey: HLHMBDWIDANGKA-UHFFFAOYSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inverse agonists of the Steroidogenic Factor 1 Nuclear Receptor (SF1; NR5A1). (Class of assay: confirmatory) 
Measurement: IC50  35874 nM (pChEMBL 4.445000171661377)
Descriptors: MW 442.49, ALogP 1.67, HBA 6, HBD 2, PSA 128.7, QED 0.54
Compound (SMILES): CCC1C2CN(C(C)=O)CC=C2C(C#N)=C(N)C1(C#N)C#N
InChIKey: XOZDECPIZZEJAZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 295.35, ALogP 1.2, HBA 5, HBD 1, PSA 117.7, QED 0.78
Compound (SMILES): COc1cc(/C=C2\SC(=S)N(N(C)c3ccccc3)C2=O)ccc1O
InChIKey: PZDVAWAKSMKKFS-WJDWOHSUSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 372.47, ALogP 3.65, HBA 6, HBD 1, PSA 53.01, QED 0.65
Compound (SMILES): O=C(Nc1cccc(-c2csc(Nc3cccc(C(F)(F)F)c3)n2)c1)c1ccccc1
InChIKey: VSMZQQACFYBHGZ-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 4333 nM (pChEMBL 5.360000133514404)
Descriptors: MW 439.46, ALogP 6.82, HBA 4, HBD 2, PSA 54.02, QED 0.36
Compound (SMILES): CCCn1c(=O)nc(NCCc2ccccc2)[nH]c1=O
InChIKey: RHVKWARGCVAOEM-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 274.32, ALogP 1, HBA 5, HBD 2, PSA 79.78, QED 0.82
Compound (SMILES): Cc1cc(NC(=O)COC(=O)c2oc3c(Cl)cccc3c2C)no1
InChIKey: AHBKOWJGXUOIDC-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 348.74, ALogP 3.49, HBA 6, HBD 1, PSA 94.57, QED 0.73
Compound (SMILES): CCN=C(S)NS(=O)(=O)c1ccc(F)cc1
InChIKey: HEIXMYRJXZDATB-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 = 2233.4 nM (pChEMBL 5.650000095367432)
Descriptors: MW 262.33, ALogP 1.41, HBA 3, HBD 2, PSA 58.53, QED 0.49
Compound (SMILES): Cc1noc(C)c1-c1nc(NC2CCNCC2)c2ccccc2n1
InChIKey: HAWOKEVKGSUIFQ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 323.4, ALogP 3.07, HBA 6, HBD 2, PSA 75.87, QED 0.77
Compound (SMILES): CCC(C)NC(=O)COC(=O)c1ccccc1OCC(=O)Nc1ccc(Br)cc1
InChIKey: LQYHNBQEVDGJMB-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Hit Validation. (Class of assay: confirmatory) [Related pubchem assays: 2613, 2592, 2593, 2589, 2596, 2588, 2587, 2597, 2578, 2595, 2577, 2590, 2101 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 463.33, ALogP 3.54, HBA 5, HBD 2, PSA 93.73, QED 0.56
Compound (SMILES): N#CC1(c2ccc(NC(=O)c3ccccc3F)cc2)CCCC1
InChIKey: NPJCZPMYQRFMMB-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 308.36, ALogP 4.41, HBA 2, HBD 1, PSA 52.89, QED 0.91
Compound (SMILES): CC(=O)Oc1ccc(C(=O)Nc2nccs2)cc1
InChIKey: SSCLNLFSZHICJE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 262.29, ALogP 2.32, HBA 5, HBD 1, PSA 68.29, QED 0.68
Compound (SMILES): CCOC(=O)C1(C)C(N=Nc2cccc(Cl)c2)=C(O)C(=O)N1c1ccccc1
InChIKey: OMKNGPROZOYFFI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 399.83, ALogP 4.56, HBA 6, HBD 1, PSA 91.56, QED 0.59
Compound (SMILES): CCOC(=O)c1c(N)sc2c1CCN(CCc1ccccc1)C2
InChIKey: YIAPVCLCADJYMX-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 330.45, ALogP 3.11, HBA 5, HBD 1, PSA 55.56, QED 0.86
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2c1CCN(C)C2
InChIKey: LBAULEARMSNHGS-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 493.61, ALogP 2.19, HBA 8, HBD 1, PSA 105.25, QED 0.62
Compound (SMILES): O=C(Nc1ccc(Cc2ccncc2)cc1)C1CCC(N2C(=O)C3CC=CCC3C2=O)CC1
InChIKey: XDBFATBUZYCXKI-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 443.55, ALogP 4.12, HBA 4, HBD 1, PSA 79.37, QED 0.56
Compound (SMILES): Cc1ccc(C2CC(c3cccc(Cl)c3)n3nc(N)nc3N2)cc1
InChIKey: JEPYAPVRRWCWJU-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. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 339.83, ALogP 3.97, HBA 5, HBD 2, PSA 68.76, QED 0.74
Compound (SMILES): Cc1cccc(NC(=O)CSc2nncn2-c2ccccn2)c1
InChIKey: QLQTUIQLQJOHIK-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 325.4, ALogP 2.7, HBA 6, HBD 1, PSA 72.7, QED 0.73
Compound (SMILES): Cc1cc(Br)ccc1SCC(=O)OCC(=O)N1CCN(C(=O)c2ccco2)CC1
InChIKey: IWTRKGZVNLYZNB-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 481.37, ALogP 2.97, HBA 6, HBD 0, PSA 80.06, QED 0.47
Compound (SMILES): CCCCc1ccc(NS(=O)(=O)c2cccs2)cc1
InChIKey: VAEVVOVFCIBMLC-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 295.43, ALogP 3.89, HBA 3, HBD 1, PSA 46.17, QED 0.88
Compound (SMILES): CCOC(=O)C(Nc1ccc2ccccc2c1)C(=O)OCC
InChIKey: ACVAPXTZJANMHB-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 301.34, ALogP 2.75, HBA 5, HBD 1, PSA 64.63, QED 0.66
Compound (SMILES): Cc1cccc(C)c1OCC(=O)Nc1cccc(-c2nnc(-c3ccccc3)o2)c1
InChIKey: HIKDTXVJPVLUEL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 399.45, ALogP 5.04, HBA 5, HBD 1, PSA 77.25, QED 0.49
Compound (SMILES): Cc1cccc2cc(C(c3nnnn3Cc3ccc4c(c3)OCO4)N3CCCC3)c(O)nc12
InChIKey: RYCAEYBFASCZEV-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 444.5, ALogP 3.2, HBA 9, HBD 1, PSA 98.42, QED 0.5
Compound (SMILES): CC(=O)c1cccc(NC(=S)NC(=O)Cc2ccccc2)c1
InChIKey: QNFRISZMPUBHNG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 312.39, ALogP 2.94, HBA 3, HBD 2, PSA 58.2, QED 0.67
Compound (SMILES): COc1ccc(CN(C)C(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)cc1
InChIKey: AHWOJHBDLBHYEK-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 363.42, ALogP 2.62, HBA 5, HBD 0, PSA 64.43, QED 0.71
Compound (SMILES): O=S1(=O)NC2c3ccccc3CC2O1
InChIKey: RAKVELNBJSGEJZ-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose-response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using a kinetic assay with Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  9780 nM (pChEMBL 5.010000228881836)
Descriptors: MW 211.24, ALogP 0.52, HBA 3, HBD 1, PSA 55.4, QED 0.68
Compound (SMILES): Cc1ccc(C)c(OCCN2C(=O)NC3(CCc4ccccc4C3)C2=O)c1
InChIKey: ICINVIVMVNCSQJ-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 364.45, ALogP 3.16, HBA 3, HBD 1, PSA 58.64, QED 0.85
Compound (SMILES): CC(=O)N(C)c1ccc(NC(=O)Nc2ccccc2C)cc1
InChIKey: UBEQSJGKEFGGBH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 297.36, ALogP 3.62, HBA 2, HBD 2, PSA 61.44, QED 0.91
Compound (SMILES): Cc1cccc(N2CCN(C(=O)C(C)n3nc(C)n4c(cc5occc54)c3=O)CC2)c1C
InChIKey: ZVPHWYCMLIEDTD-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 433.51, ALogP 3.08, HBA 7, HBD 0, PSA 75.99, QED 0.5
Compound (SMILES): CC1(C)Cc2c(sc(NC(=O)c3ccc(Br)o3)c2C#N)CO1
InChIKey: FTRZPOPUBMWRNY-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 381.25, ALogP 4.08, HBA 5, HBD 1, PSA 75.26, QED 0.85
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1
InChIKey: LTPINRNTFDJTRP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 470.5, ALogP 3.75, HBA 6, HBD 1, PSA 92.26, QED 0.63
Compound (SMILES): CCOC(=O)c1c(C)c(C)n(Cc2cccc(OC)c2OC)c1C
InChIKey: NAHYPOAQMMZWAG-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 331.41, ALogP 3.66, HBA 5, HBD 0, PSA 49.69, QED 0.76
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1ccc(C[S+]([O-])Cc2ccccc2Cl)o1
InChIKey: IBSDVMKZHPOWHM-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 405.88, ALogP 4.45, HBA 3, HBD 1, PSA 65.3, QED 0.59
Compound (SMILES): COc1cc(-c2[nH]nc3c2C(c2ccoc2)C(C#N)=C(N)O3)cc(OC)c1OC
InChIKey: AWAFLGFJOALIQZ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 394.39, ALogP 2.91, HBA 8, HBD 2, PSA 128.55, QED 0.68
Compound (SMILES): CCc1ccccc1NC(=O)CSc1nc2ccccc2nc1Cc1cccc(OC)c1
InChIKey: YURVRHGMFLLXSK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 443.57, ALogP 5.52, HBA 5, HBD 1, PSA 64.11, QED 0.36
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3cccs3)on2)cc1
InChIKey: VMIXDUCQLATRIM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 314.37, ALogP 3.34, HBA 5, HBD 1, PSA 64.36, QED 0.78
Compound (SMILES): O=C(Nc1cc([N+](=O)[O-])ccc1O)c1cccc([N+](=O)[O-])c1
InChIKey: OQTYOPJBECVUEO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 303.23, ALogP 2.46, HBA 6, HBD 2, PSA 135.61, QED 0.51
Compound (SMILES): CCCCNC(=O)c1ccc2c(c1)N(CC)C(=O)c1ccccc1S2(=O)=O
InChIKey: XHGCKIZWLPNVLG-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 386.47, ALogP 3.03, HBA 4, HBD 1, PSA 83.55, QED 0.8
Compound (SMILES): CCN1C(=O)/C(=C\NC2CCCC(C)C2C)SC1=S
InChIKey: FAFFKIDFHMLNIM-XYOKQWHBSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 298.48, ALogP 3.12, HBA 4, HBD 1, PSA 32.34, QED 0.64
Compound (SMILES): CCN(CC)CCCSc1nc2ccccc2s1.O=C(O)C(=O)O
InChIKey: DFCUYAUMWSSAGH-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 = 7062.7 nM (pChEMBL 5.150000095367432)
Descriptors: MW 280.46, ALogP 4.12, HBA 4, HBD 0, PSA 16.13, QED 0.56
Compound (SMILES): O=S(=O)(c1ccc(Oc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1)N1CCOCC1
InChIKey: RCVCXRNSPZXFGQ-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 468.55, ALogP 1.52, HBA 7, HBD 0, PSA 102.45, QED 0.63
Compound (SMILES): COc1ccc(NC(=O)c2cn(CCC#N)nc2-c2cc3ccccc3o2)cc1
InChIKey: NGCWNEMAMBVVRY-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 386.41, ALogP 4.47, HBA 6, HBD 1, PSA 93.08, QED 0.53
Compound (SMILES): CC(C)(O)/C=C1/Oc2ccccc2C1N1CCCCC1
InChIKey: VZSSZJYATKYRAM-NTCAYCPXSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 273.38, ALogP 3.26, HBA 3, HBD 1, PSA 32.7, QED 0.9
Compound (SMILES): O=C(c1ccncc1)N1CCC2(CC1)CCN(c1ccccc1)CC2
InChIKey: HHEGUMZQSJGBHY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 335.45, ALogP 3.6, HBA 3, HBD 0, PSA 36.44, QED 0.84
Compound (SMILES): Cc1cccc(OCc2nc(C#N)c(NCc3ccc4c(c3)OCO4)o2)c1
InChIKey: PECYTDMSIWTWMO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 363.37, ALogP 3.77, HBA 7, HBD 1, PSA 89.54, QED 0.71