lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1NC(=S)NC(=O)CC(C)(C)C
InChIKey: JNZPJZAPPJGBLH-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 309.39, ALogP 3.15, HBA 4, HBD 2, PSA 84.27, QED 0.51
Compound (SMILES): COC1=CC(=O)OC(/C=C/c2ccccc2)C1
InChIKey: XEAQIWGXBXCYFX-BQYQJAHWSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 230.26, ALogP 2.55, HBA 3, HBD 0, PSA 35.53, QED 0.75
Compound (SMILES): CCOc1ccc(OCC)c(NC(=O)CN2CCN(c3cccc(C)c3C)CC2)c1.Cl
InChIKey: RAEYVJPYCUMXCJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 411.55, ALogP 3.86, HBA 5, HBD 1, PSA 54.04, QED 0.71
Compound (SMILES): Cc1cccc(NC(S)=NNC(=O)c2ccccc2OC(F)F)c1
InChIKey: YMDZIEDQBSJLJF-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 351.38, ALogP 3.64, HBA 3, HBD 3, PSA 62.72, QED 0.33
Compound (SMILES): O=C(OCc1cnc(Cl)s1)c1cccc(Cl)c1Cl
InChIKey: HHAXGYKWAMWSJK-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to identify exosite inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69569 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 322.6, ALogP 4.46, HBA 4, HBD 0, PSA 39.19, QED 0.78
Compound (SMILES): CC(C)(C)C1CCC(=NN=C(S)Nc2cccnc2)CC1
InChIKey: XXQFUALXHWDNKJ-UYRXBGFRSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 304.46, ALogP 4.37, HBA 3, HBD 2, PSA 49.64, QED 0.37
Compound (SMILES): Cc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)c(C)n1-c1ccc(F)cc1
InChIKey: AATSFXAHBUYHMF-IAYHVCARSA-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 = 4979 nM (pChEMBL 5.300000190734863)
Descriptors: MW 445.5, ALogP 2.85, HBA 7, HBD 1, PSA 107.95, QED 0.56
Compound (SMILES): CCn1c(C(=O)N2CCCC(C(=O)NCCc3ccc(C)cc3)C2)cc2sccc21
InChIKey: FTYHOMDFAYMDGA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 423.58, ALogP 4.24, HBA 4, HBD 1, PSA 54.34, QED 0.64
Compound (SMILES): CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)C1c1ccco1
InChIKey: JKRZKHCIMKZLTP-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 303.31, ALogP 2.13, HBA 6, HBD 1, PSA 91.76, QED 0.86
Compound (SMILES): CCOC(=O)C1CCN(C(c2cc(OC)c(OC)c(OC)c2)c2sc3nc(C)nn3c2O)CC1
InChIKey: DRGSQIAKHGRUIU-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 490.58, ALogP 3.2, HBA 11, HBD 1, PSA 107.65, QED 0.48
Compound (SMILES): COc1ccc(-n2nc(C(=O)NCc3ccco3)c3c4ccccc4n(C)c3c2=O)cc1
InChIKey: XNWGEYRBSPQZBB-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 428.45, ALogP 3.41, HBA 7, HBD 1, PSA 91.29, QED 0.46
Compound (SMILES): CC(=O)Nc1ccc(/C=C2\CCc3ccccc3C2=O)cc1
InChIKey: RERQTUGPOVUEME-FOWTUZBSSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 291.35, ALogP 3.86, HBA 2, HBD 1, PSA 46.17, QED 0.85
Compound (SMILES): COC(=O)COc1ccc2c(c1C)O/C(=C\c1ccco1)C2=O
InChIKey: LOWSQVFEPKSUMC-ZSOIEALJSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 314.29, ALogP 2.76, HBA 6, HBD 0, PSA 74.97, QED 0.64
Compound (SMILES): CCCN(CCC)C(=O)CC(c1ccc(F)cc1)c1ccco1
InChIKey: BRNRQJYJONRNPD-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 317.4, ALogP 4.59, HBA 2, HBD 0, PSA 33.45, QED 0.71
Compound (SMILES): CC(=O)Oc1c(Cl)c(N2CCOCC2)c(OC(C)=O)c2ccccc12
InChIKey: XKFAXPOFXGENBT-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 363.8, ALogP 3.18, HBA 6, HBD 0, PSA 65.07, QED 0.62
Compound (SMILES): COc1cccc(CN2CCN(C(S)=NCc3ccc(Cl)cc3)CC2)c1
InChIKey: ULFSEZIPIRNWAN-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 389.95, ALogP 3.95, HBA 3, HBD 1, PSA 28.07, QED 0.48
Compound (SMILES): O=C(c1nc2nc(-c3cccs3)cc(C(F)(F)F)n2n1)N1CCN(Cc2ccccc2)CC1
InChIKey: FANKDNLKQLGNPO-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 472.5, ALogP 3.83, HBA 7, HBD 0, PSA 66.63, QED 0.45
Compound (SMILES): CCOc1cc2nc(-c3ccc(OC)c(OC)c3)nc(N3CC(C)OC(C)C3)c2cc1OC
InChIKey: SBALXOUCUWOAJC-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 453.54, ALogP 4.33, HBA 8, HBD 0, PSA 75.17, QED 0.52
Compound (SMILES): CCCCN(CC)C(=O)c1cc2c(=O)n3cccc(C)c3nc2s1
InChIKey: CAKDQFSVKOJVCV-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 343.45, ALogP 3.48, HBA 5, HBD 0, PSA 54.68, QED 0.71
Compound (SMILES): OCc1cn(-c2ccc(Cl)cc2)nn1
InChIKey: CAHIFLPAMJOAGI-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 209.64, ALogP 1.41, HBA 4, HBD 1, PSA 50.94, QED 0.81
Compound (SMILES): Cc1nnc(SCc2ccc(C(=O)Nc3cc(Cl)ccc3C)cc2)s1
InChIKey: LVYNCLLFUHKHJI-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 389.93, ALogP 5.35, HBA 5, HBD 1, PSA 54.88, QED 0.6
Compound (SMILES): CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIKey: JLLNZDGFZZOTLU-NSOVKSMOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 596.68, ALogP 4.38, HBA 7, HBD 3, PSA 139.48, QED 0.18
Compound (SMILES): CCn1c(C(=O)NCc2ccc(OC(C)C)cc2)cc2oc3ccccc3c21
InChIKey: SFPRECIHGSNRLJ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 376.46, ALogP 5.12, HBA 4, HBD 1, PSA 56.4, QED 0.51
Compound (SMILES): Cc1cccc(-c2nc3ccccc3c3nncn23)c1
InChIKey: ANPRQTUWZVQDEU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 260.3, ALogP 3.25, HBA 4, HBD 0, PSA 43.08, QED 0.53
Compound (SMILES): CN1C2C=C(N(CCc3ccccc3)C(=O)c3ccc(Cl)cc3)CC1CC2.Cl
InChIKey: TXJOYBAWOAHXGW-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 activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  530.7 nM (pChEMBL 6.275000095367432)
Descriptors: MW 380.92, ALogP 4.78, HBA 2, HBD 0, PSA 23.55, QED 0.75
Compound (SMILES): CCCn1c(C)cc(/C=C(\C#N)C(=O)OCC(=O)NC(=O)NC(C)(C)C)c1C
InChIKey: QJPRDFRTFHYVAC-MHWRWJLKSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 388.47, ALogP 2.59, HBA 6, HBD 2, PSA 113.22, QED 0.44
Compound (SMILES): C=CCOc1c(Cl)cc(CNc2nccs2)cc1OC
InChIKey: HCQPOBIKVVGFPJ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 310.81, ALogP 3.98, HBA 5, HBD 1, PSA 43.38, QED 0.79
Compound (SMILES): COc1ccccc1N1C(=O)CC(N2CCc3ccccc32)C1=O
InChIKey: AFSYGXXHPUAUDS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 322.36, ALogP 2.39, HBA 4, HBD 0, PSA 49.85, QED 0.81
Compound (SMILES): CN(Cc1ccco1)c1cc(-c2ccccc2Cl)ncn1
InChIKey: XHMXWXQRPZGWTP-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 299.76, ALogP 4.03, HBA 4, HBD 0, PSA 42.16, QED 0.73
Compound (SMILES): CCCCCCCCCCCCN1[C@@H](CC(=O)O)c2cc(C(F)(F)F)ccc2S1(=O)=O
InChIKey: VIDDYFSFWDYDCF-IBGZPJMESA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3). (Class of assay: confirmatory) 
Measurement: IC50  5702 nM (pChEMBL 5.24399995803833)
Descriptors: MW 463.56, ALogP 6.15, HBA 3, HBD 1, PSA 74.68, QED 0.36
Compound (SMILES): Cc1csc2c(C#N)c(=O)c3c(n12)CCC3
InChIKey: JDBZBNYMHJEZNB-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 230.29, ALogP 2.03, HBA 4, HBD 0, PSA 45.27, QED 0.69
Compound (SMILES): COc1cc(-c2ccno2)ccc1S(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: QRZLNMLBSSJJFN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 433.92, ALogP 3.51, HBA 6, HBD 0, PSA 75.88, QED 0.61
Compound (SMILES): Cc1cc(=O)oc2cc(OCC3CC(c4ccccc4Cl)=NO3)ccc12
InChIKey: YZHNMIZHIMEJFS-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 369.8, ALogP 4.33, HBA 5, HBD 0, PSA 61.03, QED 0.64
Compound (SMILES): CC(=O)C1=C(NC(=O)c2ccc(F)cc2)CC2C1C2(C)C
InChIKey: LFGTVYBDYOONMK-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 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 287.33, ALogP 3.07, HBA 2, HBD 1, PSA 46.17, QED 0.93
Compound (SMILES): COc1ccc(-c2nc3cnc(Nc4ccccc4)nc3n(C[C@H]3CCCO3)c2=O)cc1
InChIKey: MOUUKMBXQLNVHK-LJQANCHMSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 429.48, ALogP 3.78, HBA 8, HBD 1, PSA 91.16, QED 0.5
Compound (SMILES): CCOC(=O)N1CCC(NCCNC(=O)c2ccccc2Cl)CC1
InChIKey: CKDRIMCQYYURDN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: PUBCHEM_BIOASSAY: Discovery of novel allosteric modulators of the M1 muscarinic receptor: Agonist NMS competition at M5. (Class of assay: confirmatory) [Related pubchem assays: 1488 (Discovery of novel allosteric modulators of the M1 muscarinic receptor: Agonist Confirmation Assay), 626 (Discovery of Novel Allosteric Modulators of the M1 Muscarinic Receptor: Agonist Primary Screen)]
Measurement: EC50 = 47620 nM (pChEMBL 4.320000171661377)
Descriptors: MW 353.85, ALogP 2.28, HBA 4, HBD 2, PSA 70.67, QED 0.77
Compound (SMILES): CCCc1nc2sc3ccccc3c(=O)c2c(=O)n1CCOC
InChIKey: NAFWVUMVRUNXLS-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 330.41, ALogP 2.57, HBA 6, HBD 0, PSA 61.19, QED 0.67
Compound (SMILES): CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)C1c1ccccc1OCC
InChIKey: YKVFPXJTTJBBLM-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 357.41, ALogP 2.94, HBA 6, HBD 1, PSA 87.85, QED 0.82
Compound (SMILES): O=C(Oc1ccc2ccc(=O)oc2c1)C1CCCCC1
InChIKey: KUTMHRZIBQMRFY-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 272.3, ALogP 3.28, HBA 4, HBD 0, PSA 56.51, QED 0.48
Compound (SMILES): Cc1cccn2c(=O)c3cc(C(=O)NCc4ccco4)c(=N)n(CCOCCO)c3nc12
InChIKey: FYEXFOBMGHTSRB-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 437.46, ALogP 0.97, HBA 9, HBD 3, PSA 134.85, QED 0.28
Compound (SMILES): Cc1ccc(CNC(=O)Nc2ccccc2)cc1
InChIKey: XCFCGNZCNWBQCF-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 240.31, ALogP 3.32, HBA 1, HBD 2, PSA 41.13, QED 0.85
Compound (SMILES): CCOC(=O)c1cc2c(ccn2C)n1Cc1ccccc1C
InChIKey: XRNYOELSZHDGIT-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 296.37, ALogP 3.51, HBA 4, HBD 0, PSA 36.16, QED 0.69
Compound (SMILES): CCN(CC)c1ccc(NC(=O)CN2C(=O)CSc3ncccc32)c(C)c1
InChIKey: IAVBQSLVXXOVJH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 384.51, ALogP 3.31, HBA 5, HBD 1, PSA 65.54, QED 0.83
Compound (SMILES): FC(F)(F)c1ccc2c(c1)nnn2C1CCN(Cc2nnnn2Cc2ccccc2)CC1
InChIKey: ULFCKZVHNLJQOA-UHFFFAOYSA-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. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 442.45, ALogP 3.32, HBA 8, HBD 0, PSA 77.55, QED 0.47
Compound (SMILES): Cc1c(NN=C2C(=O)CC(C)(C)CC2=O)cc2c(c1[N+](=O)[O-])C(C)(C)CC2(C)C
InChIKey: OQBLXTFMRYRINM-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 399.49, ALogP 4.59, HBA 6, HBD 1, PSA 101.67, QED 0.59
Compound (SMILES): Cl.O=C(c1ccc(Cl)cc1)C(CN1CCCCC1)c1ccccc1
InChIKey: HEGKYCDWMSIOJG-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 327.86, ALogP 4.79, HBA 2, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)NCCSc1nc2ccccc2s1
InChIKey: FBFRPGJDLRDQDU-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 483.64, ALogP 4.4, HBA 6, HBD 1, PSA 79.37, QED 0.28
Compound (SMILES): S=C(NNc1ccc2ccccc2c1)NC1CCCCC1
InChIKey: NFNTVINKRQXSOP-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 299.44, ALogP 3.96, HBA 2, HBD 3, PSA 36.09, QED 0.59
Compound (SMILES): COC(=O)C1=C(O)/C(=C\c2ccc(CNC(=O)C(=O)Nc3ccc(C)c(C)c3)o2)N=C1C
InChIKey: KVLMQDZZCMFHGR-VCHYOVAHSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 437.45, ALogP 2.95, HBA 7, HBD 3, PSA 130.23, QED 0.49
Compound (SMILES): O=C(COC(=O)C1CC2C=CC1C2)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIKey: QXNIAWXOIMCJBX-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 432.54, ALogP 2.95, HBA 5, HBD 1, PSA 92.78, QED 0.55
Compound (SMILES): CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCO
InChIKey: GEEHOLRSGZPBSM-KUBAVDMBSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in baculovirus infected Sf9 cells using N-(6-methoxypyridin-3-yl)octanamide as substrate measured for 15 mins by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 371.57, ALogP 5.57, HBA 2, HBD 2, PSA 49.33, QED 0.35
Compound (SMILES): Cc1cc(C)c2nc(C(F)(F)F)nc(N3CCN(C(=O)c4ccco4)CC3)c2c1
InChIKey: JHONAAPETLFWPL-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 404.39, ALogP 3.82, HBA 5, HBD 0, PSA 62.47, QED 0.65
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(N)c([N+](=O)[O-])c1
InChIKey: QUBSAGHTZIZCBS-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 245.26, ALogP 0.43, HBA 5, HBD 1, PSA 106.54, QED 0.47
Compound (SMILES): Nc1[nH]c(N=Nc2nc(-c3ccc(F)cc3)cs2)c2ccccc12
InChIKey: MSLGDJPJOQVYIR-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 337.38, ALogP 5.43, HBA 5, HBD 2, PSA 79.42, QED 0.49
Compound (SMILES): CC(C)(C)C(=O)n1nc(-c2ccccc2)oc1=O
InChIKey: AHYDUWUUWASEJO-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 246.27, ALogP 2.19, HBA 5, HBD 0, PSA 65.1, QED 0.77
Compound (SMILES): FC(F)Oc1ccccc1N=C(S)Nc1cccc(Cl)c1Cl
InChIKey: KMVUSJJVGGWZNV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 363.22, ALogP 5.62, HBA 2, HBD 2, PSA 33.62, QED 0.42
Compound (SMILES): CC(=O)c1cccc(NC(=O)NC(C)c2ccncc2)c1
InChIKey: NCOIMYFYIPKHKJ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 283.33, ALogP 3.17, HBA 3, HBD 2, PSA 71.09, QED 0.85
Compound (SMILES): CN(C)c1ccc(C2CC(c3cccc(NS(C)(=O)=O)c3)=NN2C(=O)c2ccccc2)cc1
InChIKey: OLUNTPOWJDQIQS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 462.58, ALogP 4.12, HBA 5, HBD 1, PSA 82.08, QED 0.6
Compound (SMILES): Clc1c(-c2nnc3n2CCC3)sc2ccccc12
InChIKey: OSDLCPQUFKZIAW-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 275.76, ALogP 3.76, HBA 4, HBD 0, PSA 30.71, QED 0.68
Compound (SMILES): Cc1sc(NC(=O)C2C3CCC(O3)C2C(=O)O)c(C(=O)OC(C)C)c1-c1ccc(Cl)cc1
InChIKey: QUUZKMCHPWALIS-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 477.97, ALogP 4.76, HBA 6, HBD 2, PSA 101.93, QED 0.58
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@@H]2C(=O)CC[C@@]3(O)[C@H]1C5
InChIKey: UZHSEJADLWPNLE-DQEVTTJGSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Measurement of IP-One Response. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 327.38, ALogP 1.3, HBA 5, HBD 2, PSA 70, QED 0.8
Compound (SMILES): O=C1Nc2ccc([N+](=O)[O-])cc2OC1CCN1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: OPDDWGLLAKNNEI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 440.46, ALogP 2.23, HBA 8, HBD 1, PSA 106.41, QED 0.54
Compound (SMILES): CCOc1ccc(NC(S)=NCCCN2CCN(c3ccc(OC)cc3)CC2)cc1
InChIKey: VHLPETZIMDPZJC-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 428.6, ALogP 4, HBA 5, HBD 2, PSA 49.33, QED 0.27
Compound (SMILES): Cc1cc(N2CCCC(C(=O)Nc3ccc4c(c3)CCC4)C2)n2ncnc2n1
InChIKey: YHMXMNNTXGBMIH-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human full length GST-tagged PDE2a using FAM-labeled cAMP as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by IMAP assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 376.46, ALogP 2.78, HBA 6, HBD 1, PSA 75.42, QED 0.76
Compound (SMILES): O=C(COc1ccccc1)Nc1nnc(S(=O)(=O)Nc2ccccc2)s1
InChIKey: FXTOHIPKOKBPQM-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 390.45, ALogP 2.36, HBA 7, HBD 2, PSA 110.28, QED 0.6
Compound (SMILES): COc1ccc(C2=C(C(C)=O)Sc3nnc(-c4ccc(Cl)cc4)n3N2C(C)=O)cc1OC
InChIKey: ZRDORWGQXPCUGS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 470.94, ALogP 4.16, HBA 8, HBD 0, PSA 86.55, QED 0.55
Compound (SMILES): Cc1ccc(-n2c(SCC(=O)OC(C)C)nnc2-c2ccncc2)cc1
InChIKey: WKRFUCRZLATKCV-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 368.46, ALogP 3.68, HBA 7, HBD 0, PSA 69.9, QED 0.49
Compound (SMILES): CCc1cccc2c(-c3csc(NC(C)COC)n3)c[nH]c12
InChIKey: XZTLWKQQXZTNSP-UHFFFAOYSA-N
Target: Xylosyl- and glucuronyltransferase LARGE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95461
Assay: PubChem BioAssay. SAR analysis of small molecule activators of alpha dystroglycan glycosylation. (Class of assay: confirmatory) 
Measurement: EC50  4560 nM (pChEMBL 5.341000080108643)
Descriptors: MW 315.44, ALogP 4.3, HBA 4, HBD 2, PSA 49.94, QED 0.71
Compound (SMILES): Cc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)c(C)n1C
InChIKey: SQNZSJFUVRJCCH-DHDCSXOGSA-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 402.25, ALogP 3.07, HBA 4, HBD 1, PSA 71.41, QED 0.62
Compound (SMILES): Cc1ccccc1CSc1nnc(NC(=O)Cc2cccs2)s1
InChIKey: RRXRUCYKAYEUQV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 361.52, ALogP 4.38, HBA 6, HBD 1, PSA 54.88, QED 0.52
Compound (SMILES): O=C1c2ccccc2C(=O)C1c1ccccn1
InChIKey: CFFKWZMLWPANQE-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 = 9617 nM (pChEMBL 5.019999980926514)
Descriptors: MW 223.23, ALogP 2.24, HBA 3, HBD 0, PSA 47.03, QED 0.7
Compound (SMILES): CCC(=O)Oc1ccc2c(c1)OC1(OC(C)=O)OC(C)CC1=C2C
InChIKey: YRVGZUDDKGVJNY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 332.35, ALogP 3.19, HBA 6, HBD 0, PSA 71.06, QED 0.63
Compound (SMILES): COc1ccc(Nc2ncc(C(=O)N3CCN(c4ccccc4OC)CC3)c3ccccc23)cc1
InChIKey: WNBASYGWYGQUHA-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 468.56, ALogP 4.96, HBA 6, HBD 1, PSA 66.93, QED 0.43
Compound (SMILES): COc1ccc(-c2cnc3c(c2)CCC3(C#N)C#N)cc1
InChIKey: JIWSNKGVMRFRBY-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 275.31, ALogP 2.99, HBA 4, HBD 0, PSA 69.7, QED 0.84
Compound (SMILES): CNC(=O)C(=O)c1cc(C)n(-c2ccc(N3CCOCC3)c(Cl)c2)c1C
InChIKey: QGPQEQZVIBCJNS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 375.86, ALogP 2.51, HBA 5, HBD 1, PSA 63.57, QED 0.66
Compound (SMILES): CCc1ccc(OCc2nnc(S)n2C(C)CCCC(C)C)cc1
InChIKey: GCWFBJNERWTBLJ-UHFFFAOYSA-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 = 5530 nM (pChEMBL 5.260000228881836)
Descriptors: MW 347.53, ALogP 5.1, HBA 5, HBD 1, PSA 39.94, QED 0.64
Compound (SMILES): O=C(/C=C/c1cccc([N+](=O)[O-])c1)c1ccc([N+](=O)[O-])o1
InChIKey: LBAWXTJNRZSULI-SNAWJCMRSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 < 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 288.22, ALogP 2.99, HBA 6, HBD 0, PSA 116.49, QED 0.36
Compound (SMILES): O=C(Nc1nc2n(n1)C(c1ccccc1)CC(c1ccc(Cl)cc1)N2)c1ccco1
InChIKey: NEVMOMRLRQYLOS-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 419.87, ALogP 4.92, HBA 6, HBD 2, PSA 84.98, QED 0.49
Compound (SMILES): O=C(CCCN1C(=O)CCC1=O)Nc1ccccc1F
InChIKey: VXAPHESDQSXXGU-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 278.28, ALogP 1.69, HBA 3, HBD 1, PSA 66.48, QED 0.83
Compound (SMILES): c1ccc(-n2nnnc2SCCCSc2nc3ccccc3s2)cc1
InChIKey: RREBBBMVYHNOHX-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 385.54, ALogP 4.55, HBA 8, HBD 0, PSA 56.49, QED 0.34
Compound (SMILES): O=C(CN1CCN(c2ccccc2)CC1)Nc1ccc(OCc2ccccc2)cc1
InChIKey: ZYEPRALESRWPEV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 401.51, ALogP 4.03, HBA 4, HBD 1, PSA 44.81, QED 0.65
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccc(N2CCOCC2)c2nonc12
InChIKey: BJJUETIRJVEVLQ-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 384.35, ALogP 2.61, HBA 8, HBD 2, PSA 135.66, QED 0.52
Compound (SMILES): O=c1cc(CN2CCOCC2)c2ccc(O)c(O)c2o1
InChIKey: WFFWTCOFBHFVQK-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 277.28, ALogP 1.04, HBA 6, HBD 2, PSA 83.14, QED 0.63
Compound (SMILES): Cc1cc(OCC(=O)N(C(C)C)C(C)C)ccc1Cl
InChIKey: FLRUKKFNCPZANW-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 283.8, ALogP 3.67, HBA 2, HBD 0, PSA 29.54, QED 0.83
Compound (SMILES): CCOC(=O)c1cc(-c2ccco2)nc2c1c(C)nn2-c1ccccc1
InChIKey: NIKOGSHEFBGJHR-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 347.37, ALogP 4.17, HBA 6, HBD 0, PSA 70.15, QED 0.52
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2sccc2C#N)c1
InChIKey: HDLYAJNTICOURW-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 393.45, ALogP 1.67, HBA 7, HBD 1, PSA 116.57, QED 0.75
Compound (SMILES): CCOc1ncccc1C(=O)Nc1cccc(-c2nc3cccnc3s2)c1
InChIKey: IIALDCPHXOECHT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 376.44, ALogP 4.4, HBA 6, HBD 1, PSA 77, QED 0.56
Compound (SMILES): COCCn1c(=O)c(-c2cccs2)nc2cnc(OCc3ccccc3)nc21
InChIKey: RXUODGUHFUWEGU-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 394.46, ALogP 3.14, HBA 8, HBD 0, PSA 79.13, QED 0.48
Compound (SMILES): CC(C)(C)C(=O)NC(Sc1ncccn1)C(Cl)(Cl)Cl
InChIKey: PESIIBWYOIWVIY-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 342.68, ALogP 3.43, HBA 4, HBD 1, PSA 54.88, QED 0.4
Compound (SMILES): COc1ccc2cc(-c3[nH]ncc3CN3C[C@@H]4CCC[C@H]3C4)ccc2c1
InChIKey: FNSSPPXCRYEEGG-QRWLVFNGSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 347.46, ALogP 4.61, HBA 3, HBD 1, PSA 41.15, QED 0.75
Compound (SMILES): Nc1ncnc(Sc2ccc(Cl)cc2)c1[N+](=O)[O-]
InChIKey: FIDHBYQKLOEZPR-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: Chemical Antagonists IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays: 1513, 1514, 1449 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 282.71, ALogP 2.77, HBA 6, HBD 1, PSA 94.94, QED 0.53
Compound (SMILES): O=C(CSc1cccc2cccnc12)Nc1ccccc1F
InChIKey: OWLWPTQCZIUZLV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 312.37, ALogP 4.1, HBA 3, HBD 1, PSA 41.99, QED 0.74
Compound (SMILES): O=C(NC(=S)N1CCN(c2ccc(F)cc2)CC1)c1cccs1
InChIKey: MDMGFFNYPHLZDG-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 349.46, ALogP 2.72, HBA 4, HBD 1, PSA 35.58, QED 0.85