lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(NC(=O)CSc2cccc3cccnc23)c1C
InChIKey: BRCCYPFQOAWJMO-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 322.43, ALogP 4.58, HBA 3, HBD 1, PSA 41.99, QED 0.71
Compound (SMILES): Cc1cc(SCCOc2ccc(Br)cc2)nc(N)n1
InChIKey: FVDRIFMLCPJCLL-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 340.25, ALogP 3.3, HBA 5, HBD 1, PSA 61.03, QED 0.51
Compound (SMILES): O=C(/C=C/c1c[nH]c2ccccc12)c1cccc2ccccc12
InChIKey: WFJBXBKHSXDGIH-OUKQBFOZSA-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 297.36, ALogP 5.22, HBA 1, HBD 1, PSA 32.86, QED 0.41
Compound (SMILES): O=C(CSc1nnnn1-c1ccccc1)N1N=CCC1c1ccccc1
InChIKey: AZYSIQBDJWJYDD-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 Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 364.43, ALogP 2.71, HBA 7, HBD 0, PSA 76.27, QED 0.65
Compound (SMILES): COc1ccccc1OCc1ccc(C(=O)c2ccccc2)cc1
InChIKey: IOKHXSSZVIMWHU-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 318.37, ALogP 4.51, HBA 3, HBD 0, PSA 35.53, QED 0.63
Compound (SMILES): CC(=O)Nc1cccc(-c2nnc(SCC(=O)c3ccc([N+](=O)[O-])cc3)o2)c1
InChIKey: GYAGXPCGGVXTGT-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 398.4, ALogP 3.58, HBA 8, HBD 1, PSA 128.23, QED 0.28
Compound (SMILES): CSc1ncccc1C(=O)OCc1ccccc1
InChIKey: YSBIZTXPVGEISV-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 259.33, ALogP 3.16, HBA 4, HBD 0, PSA 39.19, QED 0.62
Compound (SMILES): c1cncc(C2Nc3cccc4cccc(c34)N2)c1
InChIKey: ZUOLBTXPELTJQQ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 247.3, ALogP 3.77, HBA 3, HBD 2, PSA 36.95, QED 0.69
Compound (SMILES): O=C(O)/C=C/c1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc(F)cc2)cc1
InChIKey: PFXDZDSBUXSGOM-VGOFMYFVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 440.45, ALogP 3.98, HBA 4, HBD 3, PSA 112.57, QED 0.48
Compound (SMILES): CCN1C(NCCc2c[nH]c3ccccc23)=N[C@@H](c2ccccc2)[C@H](C(=O)OC)[C@H]1C
InChIKey: ZMJWBXJXYUSYAW-ZQMYSKGWSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 418.54, ALogP 3.91, HBA 5, HBD 2, PSA 69.72, QED 0.6
Compound (SMILES): COc1cc(C(=S)N2CCCCC2)ccc1OCC(=O)Nc1ccccc1Cl
InChIKey: QEZXOGDOQMYTRF-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 418.95, ALogP 4.53, HBA 4, HBD 1, PSA 50.8, QED 0.7
Compound (SMILES): CCSc1nnc(NC(=O)CSc2nccn2-c2cccc(C)c2C)s1
InChIKey: NKIHTEPUCLAHOS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 405.57, ALogP 4.18, HBA 8, HBD 1, PSA 72.7, QED 0.47
Compound (SMILES): CCCOc1ccc(OCCCCNC(C)CC)cc1.O=C(O)C(=O)O
InChIKey: XCHASPZZGLFDDU-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 279.42, ALogP 4.02, HBA 3, HBD 1, PSA 30.49, QED 0.62
Compound (SMILES): O=C(COC(=O)c1ccccc1F)c1ccc(-n2nncc2-c2ccco2)cc1
InChIKey: XLANQEYCPLZYNW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 391.36, ALogP 3.71, HBA 7, HBD 0, PSA 87.22, QED 0.37
Compound (SMILES): Cl.OC(COc1ccc2c(c1)OCO2)CN1CCN(c2ccccc2)CC1
InChIKey: UKFOKNKPKQBVFI-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 356.42, ALogP 1.98, HBA 6, HBD 1, PSA 54.4, QED 0.85
Compound (SMILES): Fc1ccc(-c2nc3c(-c4ccccc4)cnn3cc2CCN2CCOCC2)cc1
InChIKey: FTIKQUKAOLGUET-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  13196.55 nM (pChEMBL 4.880000114440918)
Descriptors: MW 402.47, ALogP 4.08, HBA 5, HBD 0, PSA 42.66, QED 0.5
Compound (SMILES): CCn1c(SCC(=O)Nc2cccc(F)c2)nc2c(c1=O)SC(C)C2
InChIKey: LJQUKPJBSAMSTP-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 379.48, ALogP 3.17, HBA 6, HBD 1, PSA 63.99, QED 0.64
Compound (SMILES): Cc1ccc(NC(=O)C2(NC(=O)c3ccccn3)CCCCC2)cc1Br
InChIKey: HJXIEUHAFFZILG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 416.32, ALogP 4.22, HBA 3, HBD 2, PSA 71.09, QED 0.78
Compound (SMILES): CCOc1ccccc1N=C(S)N1CCN(c2cccc(OC)c2)CC1
InChIKey: SSXYGIXCPUUPBT-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 371.51, ALogP 3.83, HBA 4, HBD 1, PSA 37.3, QED 0.49
Compound (SMILES): Cc1ccc2nc(C)c3c(c2c1)N(c1ccc(F)cc1)CC3
InChIKey: LLFXNQZAIBQTEX-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  3757.3 nM (pChEMBL 5.425000190734863)
Descriptors: MW 292.36, ALogP 4.68, HBA 2, HBD 0, PSA 16.13, QED 0.65
Compound (SMILES): CCc1cc(CNC(=O)CCc2nnc(CCCc3ccccc3)o2)on1
InChIKey: ZAMPGBUOYPFEPA-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 368.44, ALogP 3.04, HBA 6, HBD 1, PSA 94.05, QED 0.59
Compound (SMILES): CCOC(=O)C1=C(CSCC(=O)OC)NC(=O)NC1c1cc(C)ccc1C
InChIKey: GCKQWWMFAYUGEH-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 392.48, ALogP 2.38, HBA 6, HBD 2, PSA 93.73, QED 0.69
Compound (SMILES): COc1ccc(S(=O)(=O)NCCOc2cccc3cccnc23)cc1OC
InChIKey: PULFLZDUARFSKN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 388.45, ALogP 2.61, HBA 6, HBD 1, PSA 86.75, QED 0.6
Compound (SMILES): CC(C)(C)c1ccc(OC(=O)CN2C(=O)C3C4CCC(C4)C3C2=O)cc1
InChIKey: ZLZMHNGIPXOUOI-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 355.43, ALogP 2.92, HBA 4, HBD 0, PSA 63.68, QED 0.48
Compound (SMILES): COc1ccc(/C=C/C(=O)C23CC4CC(CC(C4)C2)C3)cc1CN1CCOCC1
InChIKey: WAMSNMCYMQEZLN-HWKANZROSA-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 395.54, ALogP 4.33, HBA 4, HBD 0, PSA 38.77, QED 0.67
Compound (SMILES): CCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CC
InChIKey: HZFOHQYFPXKRAS-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 296.4, ALogP 1.73, HBA 6, HBD 1, PSA 72.68, QED 0.65
Compound (SMILES): Cc1ccc(C(=O)Nc2ncccc2O)o1
InChIKey: QKOWCYNDVVPWMY-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1): repression of SF-1 (NR5A1) activated StAR promoter by full-length DAX-1. (Class of assay: confirmatory) 
Measurement: IC50 = 24722 nM (pChEMBL 4.610000133514404)
Descriptors: MW 218.21, ALogP 1.94, HBA 4, HBD 2, PSA 75.36, QED 0.81
Compound (SMILES): COc1cc(S(=O)(=O)N2CCOCC2)ccc1NC(=O)CSc1nnc(O)nc1O
InChIKey: ZMQKPSWOHMTXNU-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 457.49, ALogP 0.04, HBA 11, HBD 3, PSA 164.07, QED 0.48
Compound (SMILES): CCn1c(=O)cc(SCC(=O)Nc2cccc(SC)c2)c2ccccc21
InChIKey: QTCCUMCXIZSQAG-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 384.53, ALogP 4.47, HBA 5, HBD 1, PSA 51.1, QED 0.64
Compound (SMILES): COc1cccc(CNC(=O)c2sc3nc4n(c(=O)c3c2C)CCC4)c1
InChIKey: RYDRNMJELHVRHO-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 369.45, ALogP 2.65, HBA 6, HBD 1, PSA 73.22, QED 0.77
Compound (SMILES): C/C=C/CC#N
InChIKey: UVKXJAUUKPDDNW-NSCUHMNNSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 81.12, ALogP 1.48, HBA 1, HBD 0, PSA 23.79, QED 0.44
Compound (SMILES): O=C(NNC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12)c1csc(N2CCOCC2)n1
InChIKey: ZAPRJFNPGOEDBB-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 = 3779 nM (pChEMBL 5.420000076293945)
Descriptors: MW 493.98, ALogP 3.92, HBA 7, HBD 2, PSA 96.45, QED 0.42
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc3oc(SC)nc3c2)cc1
InChIKey: IBHVCRNQOHEHAB-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 350.42, ALogP 3.36, HBA 6, HBD 1, PSA 81.43, QED 0.71
Compound (SMILES): COc1ccc(OC)c(NC(=O)CN2CCN(C(=O)c3ccco3)CC2)c1
InChIKey: MIBWHDUYZKKVSU-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 373.41, ALogP 1.69, HBA 6, HBD 1, PSA 84.25, QED 0.83
Compound (SMILES): O=C(COc1cccc(OC(F)F)c1)Nc1ccc(SC(F)F)cc1
InChIKey: JHOSNTGNDJZAFH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 375.34, ALogP 4.62, HBA 4, HBD 1, PSA 47.56, QED 0.54
Compound (SMILES): c1ccc(NC(=NCc2ccco2)c2ccccc2)cc1
InChIKey: CVVDBZNYLIDZDR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 276.34, ALogP 4.34, HBA 2, HBD 1, PSA 37.53, QED 0.57
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)c2c(O)c3ccccc3n(C)c2=O)n1
InChIKey: IOZRPKFNSXUGKH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 387.42, ALogP 2.06, HBA 8, HBD 2, PSA 110.52, QED 0.65
Compound (SMILES): CCCCCCCCCCNC(=O)C(=O)Nc1ccccn1
InChIKey: FIXUWYIAHRZSKG-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 305.42, ALogP 3.28, HBA 3, HBD 2, PSA 71.09, QED 0.51
Compound (SMILES): COc1ccc(NC(=O)NNC(=O)c2ccc(Cl)cc2Cl)cc1OC
InChIKey: NQYYJNCWFYPUNU-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 384.22, ALogP 3.48, HBA 4, HBD 3, PSA 88.69, QED 0.7
Compound (SMILES): O=C(OCC1CC(c2ccccc2)=NO1)c1ccc(Cl)cc1
InChIKey: ZYWUXXOYNZPGBY-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 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 315.76, ALogP 3.69, HBA 4, HBD 0, PSA 47.89, QED 0.81
Compound (SMILES): CC(Oc1ccccc1F)C(=O)Nc1ccc(-c2nc3ccccc3s2)cc1
InChIKey: OVFKIPLRRBYXAK-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 392.46, ALogP 5.51, HBA 4, HBD 1, PSA 51.22, QED 0.49
Compound (SMILES): Cc1ccc(C)c(C(=O)NCc2ccncc2)c1
InChIKey: MGEWGUNUGBAWRU-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 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 240.31, ALogP 2.63, HBA 2, HBD 1, PSA 41.99, QED 0.9
Compound (SMILES): CCO[C@@H]1OC(C(=O)NCc2ccccc2)=C[C@H](c2csc3ccccc23)[C@H]1CCCO
InChIKey: OMEPVBRUTTTWRF-YZIHRLCOSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 451.59, ALogP 4.97, HBA 5, HBD 2, PSA 67.79, QED 0.48
Compound (SMILES): CCCC1(C(=O)OC)NC(c2ccco2)C2C(=O)N(c3ccc(C)cc3)C(=O)C21
InChIKey: JPAYKFOGOBDDJL-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 396.44, ALogP 2.75, HBA 6, HBD 1, PSA 88.85, QED 0.62
Compound (SMILES): Cn1c(C(=O)N2CCCC(C(=O)NCc3cccs3)C2)cc2sccc21
InChIKey: LRROWIIMWPCBLZ-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 387.53, ALogP 3.47, HBA 5, HBD 1, PSA 54.34, QED 0.75
Compound (SMILES): CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N(C)c3ccc(OC)cc3)c21
InChIKey: JYYSGTRVRWQHSW-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: PUBCHEM_BIOASSAY: Dose response for HTS for Beta-2AR agonists via FAP method from CP1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485366, AID492947, AID504448]
Measurement: EC50 = 27.1 nM (pChEMBL 7.570000171661377)
Descriptors: MW 453.36, ALogP 3.58, HBA 4, HBD 0, PSA 66.92, QED 0.69
Compound (SMILES): Clc1ccc(OCCn2ccnc2)c2ccccc12
InChIKey: KXNPESKMWXONKH-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 272.74, ALogP 3.77, HBA 3, HBD 0, PSA 27.05, QED 0.72
Compound (SMILES): CCCC(C)C1C(C#N)=C(N)Oc2c1c(=O)oc1ccccc21
InChIKey: OPZZXYMLNBDWDU-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 310.35, ALogP 3.4, HBA 5, HBD 1, PSA 89.25, QED 0.88
Compound (SMILES): COc1ccc2c(c1)C1C=CCC1C(c1cc3c(cc1Br)OCO3)N2
InChIKey: JOKJMQHCVVMSMH-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 47947 nM (pChEMBL 4.320000171661377)
Descriptors: MW 400.27, ALogP 5.01, HBA 4, HBD 1, PSA 39.72, QED 0.72
Compound (SMILES): Br.CCCCCCCC1CC(CSC(=N)N)OC1=O
InChIKey: WIKKZXKKEGPGMI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 272.41, ALogP 2.91, HBA 4, HBD 2, PSA 76.17, QED 0.31
Compound (SMILES): CCc1ccc(-c2cc(C(=O)NN3CCOCC3)c3ccccc3n2)cc1
InChIKey: RYOBTZBFFVUXNU-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 361.45, ALogP 3.44, HBA 4, HBD 1, PSA 54.46, QED 0.77
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)/C=C/c2cccs2)cc1
InChIKey: PCSKWRHNPYKODH-MDZDMXLPSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 301.37, ALogP 3.58, HBA 4, HBD 1, PSA 55.4, QED 0.68
Compound (SMILES): CCOc1ccc(OCCCCN(C)C)cc1
InChIKey: RQUHCCOOOAULNU-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 237.34, ALogP 2.81, HBA 3, HBD 0, PSA 21.7, QED 0.65
Compound (SMILES): COc1ccc2c(c1)OC(O)(C(F)F)CC2=O
InChIKey: IOHMZHGQYXEGIE-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 244.19, ALogP 1.61, HBA 4, HBD 1, PSA 55.76, QED 0.86
Compound (SMILES): Cc1ccc2cccnc2c1
InChIKey: KDYVCOSVYOSHOL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 143.19, ALogP 2.54, HBA 1, HBD 0, PSA 12.89, QED 0.55
Compound (SMILES): Cc1cc(Nc2ccccc2)n(CCOC(=O)COc2ccccc2)n1
InChIKey: CSMKFXRAGONZOF-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 351.41, ALogP 3.56, HBA 6, HBD 1, PSA 65.38, QED 0.63
Compound (SMILES): C/C(NCCN1CCCCC1)=C1/C(=O)NC(=O)N(Cc2ccccc2)C1=O
InChIKey: AVMJTHYXGQAEFM-BMRADRMJSA-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 370.45, ALogP 1.61, HBA 5, HBD 2, PSA 81.75, QED 0.59
Compound (SMILES): CC1CCCCN1c1cc(C#N)c(C#N)cc1[N+](=O)[O-]
InChIKey: BYPVUTGUUDJEGG-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 270.29, ALogP 2.72, HBA 5, HBD 0, PSA 93.96, QED 0.61
Compound (SMILES): C=CCn1c(COc2cccc3ccc(C)nc23)nnc1SCC(N)=O
InChIKey: HCRIJAADNQZZJZ-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 369.45, ALogP 2.48, HBA 7, HBD 1, PSA 95.92, QED 0.48
Compound (SMILES): COc1cc(OC)cc(-c2cc3nc(C)c(CCC(=O)NC(C)CCc4ccco4)c(C)n3n2)c1
InChIKey: ILFUDAZPZDPUMP-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 476.58, ALogP 4.69, HBA 7, HBD 1, PSA 90.89, QED 0.36
Compound (SMILES): CCOC(=O)c1cc2nc(Nc3ccc(OC)cc3)sc2s1
InChIKey: UDCFUICFYDLPDA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 334.42, ALogP 4.29, HBA 7, HBD 1, PSA 60.45, QED 0.71
Compound (SMILES): CCOc1ccc(N2CC(C(=O)NCc3ccccc3)CC2=O)cc1
InChIKey: LFFZTKSFPXEZER-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 338.41, ALogP 2.75, HBA 3, HBD 1, PSA 58.64, QED 0.88
Compound (SMILES): C=CCNC(SCC(=O)c1ccc(Cl)cc1)=C1C(=O)N(C)C(=O)N(C)C1=O
InChIKey: AAQHXALAIKCMIZ-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 407.88, ALogP 2.29, HBA 6, HBD 1, PSA 86.79, QED 0.32
Compound (SMILES): CC(C)Nc1cc(N2CCCC2)ccc1[N+](=O)[O-]
InChIKey: IEVVNYZLGHKOGD-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 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 249.31, ALogP 3.02, HBA 4, HBD 1, PSA 58.41, QED 0.66
Compound (SMILES): Cc1ccc(-c2csc(N(C)C(=O)c3c(C)nn(-c4ccccc4)c3Cl)n2)cc1
InChIKey: CZUDXGGFKRAIAF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 422.94, ALogP 5.54, HBA 5, HBD 0, PSA 51.02, QED 0.43
Compound (SMILES): CCCSc1cc(NCCOC(C)=O)c([N+](=O)[O-])c2nonc12
InChIKey: RTMGFPKMRPKUOS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 340.36, ALogP 2.61, HBA 9, HBD 1, PSA 120.39, QED 0.25
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)N2CCC(C(N)=O)CC2)Cc2ccc(F)cc2)cc1
InChIKey: QFPBFDGFOMYKEE-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 447.53, ALogP 2.05, HBA 4, HBD 1, PSA 100.78, QED 0.7
Compound (SMILES): O=C1Cc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc2N1
InChIKey: DMTJEXKGHNDHRI-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 391.88, ALogP 2.35, HBA 4, HBD 1, PSA 69.72, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(NC(S)=NC2CCCCC2)cc1
InChIKey: VDHAPQOXKYQZDW-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 313.45, ALogP 2.36, HBA 3, HBD 3, PSA 84.55, QED 0.45
Compound (SMILES): Cc1noc(C)c1-c1ccc2ncnc(NC3CCNCC3)c2c1
InChIKey: MDYSDJUCIHVMDB-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (Kinase-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 323.4, ALogP 3.07, HBA 6, HBD 2, PSA 75.87, QED 0.77
Compound (SMILES): C/C=C/C=C/C(=O)C1=C(O)[C@]2(C)C(=O)C(C)(O)[C@H]1[C@H]([C@]1(C)OC(O)=C(C)C1=O)[C@H]2C(=O)/C=C/C=C/C
InChIKey: WHVXMJOXKCTZQN-CGTFTFIYSA-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 496.56, ALogP 3.55, HBA 8, HBD 3, PSA 138.2, QED 0.36
Compound (SMILES): N#CCCSC(=S)[C@H]1CCCC1=N
InChIKey: BXYQFEVQIURBAI-ZETCQYMHSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 212.34, ALogP 2.78, HBA 4, HBD 1, PSA 47.64, QED 0.58
Compound (SMILES): CCOc1ccc(OCc2ccc(C(=O)N(C)c3ccccc3)o2)cc1
InChIKey: PSLMFWMONBIWOZ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 351.4, ALogP 4.53, HBA 4, HBD 0, PSA 51.91, QED 0.63
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)/C1=C/c1cc2ccccc2[nH]1
InChIKey: ZEVODMSURGSTIP-SFQUDFHCSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 301.35, ALogP 3.97, HBA 2, HBD 1, PSA 48.46, QED 0.72
Compound (SMILES): COc1cccc(CNc2ccc(N3CCCCC3)cc2)c1OC
InChIKey: HYQDZOJHGOMQRZ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 326.44, ALogP 4.31, HBA 4, HBD 1, PSA 33.73, QED 0.86
Compound (SMILES): O=C(O)CCN1C(=O)/C(=C\c2cccc(OCc3ccccc3)c2)SC1=S
InChIKey: XRUZQMALKZLVGA-SFQUDFHCSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: PUBCHEM_BIOASSAY: TR-FRET-based biochemical dose response competitive binding LanthaScreen assay for partial agonists of the peroxisome proliferator-activated receptor gamma (PPARg). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1808, AID504735]
Measurement: IC50  276 nM (pChEMBL 6.559000015258789)
Descriptors: MW 399.49, ALogP 3.94, HBA 5, HBD 1, PSA 66.84, QED 0.56
Compound (SMILES): Cc1ccc(NC(=O)CC2SC(NCC3CCCO3)=NC2=O)cc1Cl
InChIKey: GGAIOKMJCWKIAR-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 381.89, ALogP 2.74, HBA 5, HBD 2, PSA 79.79, QED 0.82
Compound (SMILES): CSC(=CC(=O)c1ccc(F)cc1)SC
InChIKey: WSHCMRXFHOORNG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 242.34, ALogP 3.58, HBA 3, HBD 0, PSA 17.07, QED 0.59
Compound (SMILES): CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccco2)/c1=N\C(=O)c1ccc(OC)cc1
InChIKey: YYBJSLUUCKLZIJ-OLFWJLLRSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 498.5, ALogP 3.22, HBA 9, HBD 0, PSA 117.4, QED 0.26
Compound (SMILES): CCOc1ccc(NC(=O)CCSc2ccc3ccccc3n2)cc1
InChIKey: PRUHHAYOXKDWML-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 352.46, ALogP 4.75, HBA 4, HBD 1, PSA 51.22, QED 0.62
Compound (SMILES): Cc1ccc(CS(=O)(=O)CCC(=O)NCCCOC(C)C)cc1
InChIKey: MSLMVQKVLGDAEO-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 = 35481.34 nM (pChEMBL 4.449999809265137)
Descriptors: MW 341.47, ALogP 2.23, HBA 4, HBD 1, PSA 72.47, QED 0.66
Compound (SMILES): COc1ccc(C2=CC(c3ccc(F)cc3)n3ncc(C(=O)Nc4ccc(C)cc4)c3N2)cc1
InChIKey: ORBUOAHGYUNKPA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 454.51, ALogP 5.65, HBA 5, HBD 2, PSA 68.18, QED 0.41
Compound (SMILES): Cc1sc(NC(=O)CSc2nnc(COc3ccc(Cl)cc3)n2C)c(C#N)c1C
InChIKey: XZKAHRMBFKDBMP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 447.97, ALogP 4.33, HBA 8, HBD 1, PSA 92.83, QED 0.54
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)Cc2ccc(Cl)cc2)C1
InChIKey: OKEWIRFAAYZFIX-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 309.79, ALogP 2.68, HBA 3, HBD 0, PSA 46.61, QED 0.8
Compound (SMILES): Cc1cc2oc3c(c(=O)c2cc1C)C(c1ccc(F)cc1)N(CCCN1CCOCC1)C3=O
InChIKey: BLFKFRVVBXXCJU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 450.51, ALogP 3.82, HBA 5, HBD 0, PSA 62.99, QED 0.59
Compound (SMILES): O=C(Nc1ccccc1)C1Cc2ccccc2CN1C(=O)c1ccco1
InChIKey: YZQMGIKQFXNXIC-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 346.39, ALogP 3.49, HBA 3, HBD 1, PSA 62.55, QED 0.79
Compound (SMILES): CC(=O)N1[C@H](Cc2ccccc2)C=C[C@]1(C)C(=O)O
InChIKey: KIFXLIFYWVWXCM-DZGCQCFKSA-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 259.3, ALogP 1.86, HBA 2, HBD 1, PSA 57.61, QED 0.84
Compound (SMILES): CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(OC)c(Cl)c1
InChIKey: KXJWJGLGYHQFNH-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 324.76, ALogP 2.54, HBA 4, HBD 2, PSA 76.66, QED 0.83