lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccc(Cn2c3ccc(OC)cc3c3nc4ccccc4nc32)cc1
InChIKey: UXEZGWBHGISAAU-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 383.45, ALogP 5.19, HBA 5, HBD 0, PSA 49.17, QED 0.42
Compound (SMILES): CCOC(=O)C1CCN(C(=O)c2cnn3c(C)cc(C)nc23)CC1
InChIKey: QBSPUVMXBWTPCN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 330.39, ALogP 1.76, HBA 6, HBD 0, PSA 76.8, QED 0.8
Compound (SMILES): CCOC(=O)N/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]3CC[C@@H]12
InChIKey: MJCRWAAQJGDZSJ-RIIKVVRNSA-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 473.48, ALogP 0.77, HBA 9, HBD 3, PSA 146.99, QED 0.43
Compound (SMILES): COC(=O)c1cnn(C(=O)c2ccccc2Br)c1N
InChIKey: BNRCUHBPRIQXSO-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 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 324.13, ALogP 1.7, HBA 6, HBD 1, PSA 87.21, QED 0.85
Compound (SMILES): CC(C)(C)n1nnnc1C(c1ccc(C(F)(F)F)cc1)N(Cc1ccccc1)Cc1ccco1
InChIKey: GJCKFQOJOGUGHY-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: PUBCHEM_BIOASSAY: Dose response cell-based screening assay for antagonists of neuropeptide Y receptor Y1 (NPY-Y1). (Class of assay: confirmatory) [Related pubchem assays: 1040, 1255, 1254 ]
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 469.51, ALogP 5.83, HBA 6, HBD 0, PSA 59.98, QED 0.34
Compound (SMILES): Cc1ccccc1NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccccc1
InChIKey: LURPBGHCJBTAOF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 400.51, ALogP 4.97, HBA 5, HBD 1, PSA 59.81, QED 0.46
Compound (SMILES): COC(=O)CCNCCSc1nnc(-c2ccco2)n1Cc1ccccc1.O=C(O)C(=O)O
InChIKey: JTIZTUAPJWBPPH-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 = 9976.3 nM (pChEMBL 5)
Descriptors: MW 386.48, ALogP 2.83, HBA 8, HBD 1, PSA 82.18, QED 0.33
Compound (SMILES): Clc1ccc(SCCCCn2cncn2)cc1
InChIKey: IHXYEQMXUPRGBI-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 267.79, ALogP 3.5, HBA 4, HBD 0, PSA 30.71, QED 0.59
Compound (SMILES): Cc1ccccc1NC(=O)c1sc2nc(N3CCOCC3)c3c(c2c1N)CCCC3
InChIKey: FTXAXSOEVIZLMN-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 422.55, ALogP 4.15, HBA 6, HBD 2, PSA 80.48, QED 0.66
Compound (SMILES): CCN(CC)C(=O)c1cc2c(=O)oc3ccccc3c2s1
InChIKey: UAAPOZOLYKPYSD-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 301.37, ALogP 3.49, HBA 4, HBD 0, PSA 50.52, QED 0.7
Compound (SMILES): COc1cccc([C@@H]2Oc3ccc(Br)cc3C(=O)[C@H]2OC(=O)NCCc2ccc(OC)c(OC)c2)c1
InChIKey: GTTFEICSQCCRMK-IZZNHLLZSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 556.41, ALogP 5.13, HBA 7, HBD 1, PSA 92.32, QED 0.41
Compound (SMILES): O=C(NC1CCCCCC1)c1cccc(N2CCCC2=O)c1
InChIKey: LIRWRTNCPFLTJS-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 300.4, ALogP 3.27, HBA 2, HBD 1, PSA 49.41, QED 0.87
Compound (SMILES): CC(Oc1ccc(Cl)cc1)c1ccc(C#N)c(O)n1
InChIKey: DDXQMZWLRNLGEA-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 274.71, ALogP 3.45, HBA 4, HBD 1, PSA 66.14, QED 0.93
Compound (SMILES): CCOc1ccc(S(=O)(=O)n2cnc(C)c2)cc1
InChIKey: CLYKBNWNCUKPMV-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 266.32, ALogP 1.83, HBA 5, HBD 0, PSA 61.19, QED 0.85
Compound (SMILES): CCCCC(=O)Nc1nnnn1CCC
InChIKey: QIKHIDKUJVCERN-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 211.27, ALogP 1.21, HBA 5, HBD 1, PSA 72.7, QED 0.77
Compound (SMILES): COc1ccc(CCNC(=O)CSCc2n[nH]c(O)n2)cc1OC
InChIKey: ROJDCMIAXAGNHH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 352.42, ALogP 1.12, HBA 7, HBD 3, PSA 109.36, QED 0.62
Compound (SMILES): COC(=O)c1cn(NC(=O)c2cc(OC)c(OC)c(OC)c2)c(=O)c2ccccc12
InChIKey: VBKSGEZWESNDQG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 412.4, ALogP 2.2, HBA 8, HBD 1, PSA 105.09, QED 0.62
Compound (SMILES): CCOc1ccc(C2SCC(=O)N2c2c(C)n(C)n(-c3ccccc3)c2=O)cc1
InChIKey: ROXNUEHAHRJFNS-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 409.51, ALogP 3.66, HBA 6, HBD 0, PSA 56.47, QED 0.65
Compound (SMILES): Cc1cc(C(=O)O/N=C(\N)c2ccncc2)ccc1[N+](=O)[O-]
InChIKey: IWQBFACHNUUVAN-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 300.27, ALogP 1.78, HBA 6, HBD 1, PSA 120.71, QED 0.3
Compound (SMILES): COc1ccc(-c2nc(C[S+]([O-])CC(=O)NC3CCC(C)CC3)c(C)o2)cc1OC
InChIKey: FEFZZUMXQVUUJV-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 434.56, ALogP 3.61, HBA 6, HBD 1, PSA 96.65, QED 0.64
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCSC2c2ccccc2)cc1
InChIKey: XXOLJLSMYOIFPG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 335.45, ALogP 3.13, HBA 4, HBD 0, PSA 46.61, QED 0.86
Compound (SMILES): Cc1ccccc1N1C(=O)C2ON(c3ccccc3)C(c3ccco3)C2C1=O
InChIKey: GDRZUJHCHDPAKO-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 374.4, ALogP 3.64, HBA 5, HBD 0, PSA 62.99, QED 0.66
Compound (SMILES): c1ccc(Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc1
InChIKey: PKGFXUOXABVNBM-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 310.4, ALogP 2.82, HBA 6, HBD 1, PSA 57.18, QED 0.94
Compound (SMILES): CN(CC(=O)NC1CCCCCC1)S(=O)(=O)c1ccccc1
InChIKey: PTPUBTNYJPXIIM-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 324.45, ALogP 2.15, HBA 3, HBD 1, PSA 66.48, QED 0.84
Compound (SMILES): CCOC(=O)c1cnc(NCc2ccccc2OC)c2ccccc12
InChIKey: XYMYQZRJIDSFQP-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 336.39, ALogP 4.03, HBA 5, HBD 1, PSA 60.45, QED 0.69
Compound (SMILES): CN1C(=O)C(=Cc2ccccc2OCc2ccc(Cl)cc2)C(=O)N(C)C1=O
InChIKey: HBIDQKOOBYWCLQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 384.82, ALogP 3.35, HBA 4, HBD 0, PSA 66.92, QED 0.6
Compound (SMILES): CN(CC(=O)NC(=O)NCc1ccco1)CC(=O)Nc1ccccc1Cl
InChIKey: FTMUAAYDHGACPU-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 378.82, ALogP 1.83, HBA 5, HBD 3, PSA 103.68, QED 0.68
Compound (SMILES): O=C(NNC(=S)NC(=O)c1cccnc1)c1ccccc1
InChIKey: DBLDQZLDQXLCJL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 300.34, ALogP 1.03, HBA 4, HBD 3, PSA 83.12, QED 0.57
Compound (SMILES): CCC1(C)Cc2c(sc3c2c2ncnn2c2nnc(SCC(=O)NCc4ccco4)n32)CO1
InChIKey: JJWASDPPNKOMHC-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 483.58, ALogP 3.23, HBA 11, HBD 1, PSA 111.85, QED 0.37
Compound (SMILES): COC(=O)[C@H](CO)n1cc(-c2cc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)cc(-c3cn([C@@H](CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nn3)c2)nn1
InChIKey: LEQIUAAMTFZKRR-VMPREFPWSA-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 768.87, ALogP 3.61, HBA 16, HBD 1, PSA 210.4, QED 0.22
Compound (SMILES): O=C(c1ccco1)N1CCN(C(c2ccc(Cl)cc2)c2nnnn2CC2CCCO2)CC1
InChIKey: VBONLWFLPLCHLW-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 456.93, ALogP 2.65, HBA 8, HBD 0, PSA 89.52, QED 0.56
Compound (SMILES): O=C(CSc1nc(-c2ccccc2)cs1)NC(=O)NCc1ccco1
InChIKey: MTDSOXLMHVPFIB-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 373.46, ALogP 3.52, HBA 6, HBD 2, PSA 84.23, QED 0.65
Compound (SMILES): C=CCNC(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O
InChIKey: VSSFNBNMVGXUOP-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 328.39, ALogP 0.77, HBA 5, HBD 1, PSA 84.94, QED 0.71
Compound (SMILES): Cc1ccccc1NC(=S)NC(=O)COc1ccccc1C
InChIKey: QBPKKERRYSXKLT-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 314.41, ALogP 3.2, HBA 3, HBD 2, PSA 50.36, QED 0.85
Compound (SMILES): CCc1ccc(NC(=O)c2sc3nc4n(c(=O)c3c2C)CCC4)cc1
InChIKey: IEMQBFLLPXVZOK-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 353.45, ALogP 3.53, HBA 5, HBD 1, PSA 63.99, QED 0.78
Compound (SMILES): CC(C)(C)NC(=O)CN(C(=O)C[S+]([O-])CC(=O)Nc1ccc(F)cc1)c1ccc(F)c(Cl)c1
InChIKey: OLRWZQWYAOBBKE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 499.97, ALogP 3.25, HBA 4, HBD 2, PSA 101.57, QED 0.54
Compound (SMILES): Cl.c1ccc(CNc2c3c(nc4ccccc24)CCC3)cc1
InChIKey: PSKIIECTASAWSH-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 274.37, ALogP 4.34, HBA 2, HBD 1, PSA 24.92, QED 0.77
Compound (SMILES): COc1ccc([N+](=O)[O-])c(S(=O)(=O)c2ccc(Cl)cc2)n1
InChIKey: PRKWNRUVAZZHPH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: PUBCHEM_BIOASSAY: Late stage fluorescence dose response cell-based screening assay for antagonists of the Sphingosine 1-Phosphate Receptor 4 (S1P4). (Class of assay: confirmatory) [Related pubchem assays: 1524 (Confirmation screen (S1P4 antagonists).), 1510 (Primary screen (S1P4 antagonists).), 1853 (Summary AID (S1P4 antagonists).), 1692 (Dose response screen (S1P4 antagonists).)]
Measurement: IC50 = 1149 nM (pChEMBL 5.940000057220459)
Descriptors: MW 328.73, ALogP 2.48, HBA 6, HBD 0, PSA 99.4, QED 0.63
Compound (SMILES): COc1ccc(C(=O)NC(=S)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIKey: DFDVNCBXJODJAV-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 400.46, ALogP 2.44, HBA 6, HBD 1, PSA 87.95, QED 0.48
Compound (SMILES): CC(C)Oc1ccc(CCC(=O)NN=C(S)Nc2ccccc2)cc1
InChIKey: MYKGOHIVDSZVHI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 357.48, ALogP 3.84, HBA 3, HBD 3, PSA 62.72, QED 0.31
Compound (SMILES): CCCC(=O)Nc1ccc(N2CCCCC2)cc1
InChIKey: IXQPCBOGWVHION-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 246.35, ALogP 3.42, HBA 2, HBD 1, PSA 32.34, QED 0.88
Compound (SMILES): N#CCCn1cc(C(=O)Nc2ccc([N+](=O)[O-])cc2)c(-c2cc3ccccc3o2)n1
InChIKey: WKJOTLSPHITKHJ-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 401.38, ALogP 4.37, HBA 7, HBD 1, PSA 126.99, QED 0.38
Compound (SMILES): CCOC(=O)c1sc(NC(=O)c2ccc(C)s2)cc1C
InChIKey: SLHLEJHAEOTZLY-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 309.41, ALogP 3.86, HBA 5, HBD 1, PSA 55.4, QED 0.87
Compound (SMILES): NC(=O)c1c(NC(=O)c2cccnc2Cl)sc2c1CCCC2
InChIKey: ZCIVOOBMCRVRAC-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 335.82, ALogP 3.03, HBA 4, HBD 2, PSA 85.08, QED 0.85
Compound (SMILES): COc1ccc(OC2C(O)COC2/C=C/C#Cc2ccc(F)cc2F)cc1
InChIKey: JSKNNMKBTDEFDE-HWKANZROSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 372.37, ALogP 3.09, HBA 4, HBD 1, PSA 47.92, QED 0.84
Compound (SMILES): COc1cccc(-c2nc(NCc3cccnc3)c3ccccc3n2)c1
InChIKey: FIGONFGVGMSPID-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 342.4, ALogP 4.31, HBA 5, HBD 1, PSA 59.93, QED 0.59
Compound (SMILES): CCCCN1C(=O)Nc2ccccc2S1(=O)=O
InChIKey: WGPIGJFCGMEZAA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 254.31, ALogP 2.02, HBA 3, HBD 1, PSA 66.48, QED 0.9
Compound (SMILES): CCn1c(C(=O)NCc2ccc(F)cc2)cc2oc3ccccc3c21
InChIKey: BCRNLBPWKURQJY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 336.37, ALogP 4.48, HBA 3, HBD 1, PSA 47.17, QED 0.6
Compound (SMILES): COc1ccc(N2CCN(C(=O)CCc3c(C)nc4cc(-c5ccc(OC)cc5OC)nn4c3C)CC2)cc1
InChIKey: VGJFVMAGNWZOMJ-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 529.64, ALogP 4.32, HBA 8, HBD 0, PSA 81.43, QED 0.34
Compound (SMILES): CC(C)COC(S)=Nc1ccccc1
InChIKey: ZWNZTWZQIHCOAM-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 209.31, ALogP 3.28, HBA 2, HBD 1, PSA 21.59, QED 0.46
Compound (SMILES): CCc1ccc(NC(=O)c2nn(-c3ccc(OC)cc3)c(=O)c3c2c2ccccc2n3C)cc1
InChIKey: CJQMDHDOEFRLOQ-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 452.51, ALogP 4.7, HBA 6, HBD 1, PSA 78.15, QED 0.42
Compound (SMILES): COC(=O)c1c(NC(=O)COc2ccc(Cl)cc2C)sc2c1CCCCC2
InChIKey: JIHYUULZXWQSFU-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 407.92, ALogP 4.78, HBA 5, HBD 1, PSA 64.63, QED 0.57
Compound (SMILES): O=[N+]([O-])c1cc(-c2nnc(Nc3ccc(O)cc3)c3ccccc23)ccc1N1CCOCC1
InChIKey: XUQYIJIIQKNTGD-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 443.46, ALogP 4.49, HBA 8, HBD 2, PSA 113.65, QED 0.26
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)N(C)Cc3ccccc3)n2)cc1OC
InChIKey: UNMANIVVKWRBLL-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 477.51, ALogP 4.93, HBA 6, HBD 0, PSA 64.55, QED 0.34
Compound (SMILES): O=C1NC(=O)N(c2cccc(Cl)c2)C(=O)/C1=C\c1ccc(Sc2nc3ccccc3[nH]2)o1
InChIKey: URAZTGNIHXNUKK-PTNGSMBKSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 464.89, ALogP 4.63, HBA 6, HBD 2, PSA 108.3, QED 0.34
Compound (SMILES): CCOc1ccc(NC(=O)N(CCCN2CCOCC2)Cc2cccnc2)cc1
InChIKey: WLMNCKHIAOUWMJ-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 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 398.51, ALogP 3.24, HBA 5, HBD 1, PSA 66.93, QED 0.7
Compound (SMILES): Cc1ccc(CNC(=O)c2cc3c(=O)n4cccc(C)c4nc3n(CC3CCCO3)c2=N)cc1
InChIKey: ZBAHCLHWLKOLII-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 457.53, ALogP 2.85, HBA 7, HBD 2, PSA 101.48, QED 0.45
Compound (SMILES): C[N+](C)(C)CC(O)CC(=O)O.[Cl-]
InChIKey: JXXCENBLGFBQJM-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 162.21, ALogP -0.47, HBA 2, HBD 2, PSA 57.53, QED 0.55
Compound (SMILES): O=C(c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc3C2)c1)N1CCN(c2ccccc2)CC1
InChIKey: XJEXHFHSAMIEJG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 496.03, ALogP 4.05, HBA 4, HBD 0, PSA 60.93, QED 0.55
Compound (SMILES): COc1ccc(NC(=O)CSc2nccn2-c2cccc(OC)c2)cc1
InChIKey: WQYIMWONTDFQLR-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 369.45, ALogP 3.62, HBA 6, HBD 1, PSA 65.38, QED 0.64
Compound (SMILES): Cc1ccc(C)c(N(C)S(=O)(=O)c2cccc3nsnc23)c1
InChIKey: PLEKKJCSEZQOQM-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 333.44, ALogP 3.13, HBA 5, HBD 0, PSA 63.16, QED 0.74
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nc(-c3ccco3)oc2SC(C)c2ccccc2)cc1
InChIKey: SKXAGEMYXRQWRI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 425.53, ALogP 5.93, HBA 6, HBD 0, PSA 73.31, QED 0.36
Compound (SMILES): Cc1c(C(=O)OCC(=O)N2c3ccccc3CC2C)oc2ccccc12
InChIKey: GLKGEMMZASMFRM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 349.39, ALogP 3.88, HBA 4, HBD 0, PSA 59.75, QED 0.67
Compound (SMILES): COC(=O)CN1C(=O)N/C(=C/c2ccc(OC)c(C)c2OC)C1=O
InChIKey: VPWKIPHEHXZNTN-YRNVUSSQSA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 334.33, ALogP 1.08, HBA 6, HBD 1, PSA 94.17, QED 0.49
Compound (SMILES): COc1ccc2cc(CN(CCO)C(=O)c3ccc(Br)cc3)c(O)nc2c1
InChIKey: IUBUGQSQEFTLNB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 431.29, ALogP 3.35, HBA 5, HBD 2, PSA 82.89, QED 0.63
Compound (SMILES): CCC(=O)Nc1nnc(/C=C/c2ccc(OC)cc2)s1
InChIKey: GUTKFMRYMYLBLL-RMKNXTFCSA-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 289.36, ALogP 3.07, HBA 5, HBD 1, PSA 64.11, QED 0.92
Compound (SMILES): CCN1CCN(C(=O)/C=C/c2ccc(C)o2)CC1
InChIKey: JDDDFGSICKRJDW-VOTSOKGWSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 248.33, ALogP 1.77, HBA 3, HBD 0, PSA 36.69, QED 0.76
Compound (SMILES): Oc1nc(S)nc2c1CN(Cc1ccc(F)cc1)CC2
InChIKey: HCCPGJHBLZDJHI-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 291.35, ALogP 2.17, HBA 5, HBD 2, PSA 49.25, QED 0.66
Compound (SMILES): COCC(C)n1c(C)cc(C(=O)COc2ccc(C)nc2[N+](=O)[O-])c1C
InChIKey: VBNKADBOQNDEGK-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 361.4, ALogP 3.19, HBA 7, HBD 0, PSA 96.49, QED 0.41
Compound (SMILES): O=C(/C=C/c1cccc([N+](=O)[O-])c1)NCCN1C(=O)S/C(=C\c2cccnc2)C1=O
InChIKey: SFANWPUQNDZBNG-QDVYDORWSA-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 424.44, ALogP 2.86, HBA 7, HBD 1, PSA 122.51, QED 0.41
Compound (SMILES): Cc1ccc(CC(=O)Nc2ccncc2)cc1
InChIKey: UGJNROSGGLULBP-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 226.28, ALogP 2.57, HBA 2, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): O=C(O)c1ccc(Cn2cnc3scc(-c4ccccc4)c3c2=O)cc1
InChIKey: DCPAKFMFCBOWRO-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 362.41, ALogP 3.87, HBA 5, HBD 1, PSA 72.19, QED 0.6
Compound (SMILES): Cc1cc(NC(=O)c2cnn3cccnc23)n(-c2ccccc2)n1
InChIKey: MCBSZIDQUDBWTG-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant N-terminal GST-tagged full length human IRAK4 expressed in baculovirus-infected insect Sf9 cells using 5FAM-RKRQGSVRRRVH-COOH as substrate assessed as substrate phosphorylation after 30 mins by immobilized metal ion affinity-based fluorescence polarization assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 318.34, ALogP 2.48, HBA 6, HBD 1, PSA 77.11, QED 0.63
Compound (SMILES): CCSc1ccccc1C(=O)NCC1CCCO1
InChIKey: RYPAVWNUMVTUOQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 265.38, ALogP 2.71, HBA 3, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): C/C(Cl)=C/Cn1c(=O)c2c(nc(Br)n2Cc2ccccc2)n(C)c1=O
InChIKey: HNZMOTXHUWBJGQ-FLIBITNWSA-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 423.7, ALogP 2.85, HBA 6, HBD 0, PSA 61.82, QED 0.61
Compound (SMILES): CCN1C(=O)N(C)[C@@H](c2ccccc2)C(C(=O)OC)=C1C
InChIKey: ASDBNIZMIJSXBD-AWEZNQCLSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 288.35, ALogP 2.56, HBA 3, HBD 0, PSA 49.85, QED 0.8
Compound (SMILES): NC(CC(=O)Nc1cc(C(F)(F)F)ccc1Cl)=NO
InChIKey: DGJDIMMILZECQC-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 295.65, ALogP 2.43, HBA 3, HBD 3, PSA 87.71, QED 0.35
Compound (SMILES): COc1ccc(CC(=O)N(Cc2nc(-c3ccc(C)cc3)no2)C(C)C)cc1
InChIKey: FUEIZAAWYKHQAA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 379.46, ALogP 4.03, HBA 5, HBD 0, PSA 68.46, QED 0.62
Compound (SMILES): COCCCNc1nc(SCc2ccccc2)nc2sc3c(c12)CCC3
InChIKey: QOGBJTSXIJNPGN-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 385.56, ALogP 4.92, HBA 6, HBD 1, PSA 47.04, QED 0.34
Compound (SMILES): Cc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)NC(C)(C)C)cc1
InChIKey: PAFWWUXBXORWKF-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 353.42, ALogP 3.3, HBA 4, HBD 1, PSA 72.47, QED 0.66
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(O)CN2CCCCC2)c2ccccc2)cc1.Cl
InChIKey: BDEPJWAUOLDCRC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 388.53, ALogP 3.04, HBA 4, HBD 1, PSA 60.85, QED 0.79
Compound (SMILES): Oc1c2nc3ccc(Cl)cc3c-2ncn1CCN1CCCCC1
InChIKey: BOZPCUFWWHYKJA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 330.82, ALogP 3.38, HBA 5, HBD 1, PSA 54.18, QED 0.8
Compound (SMILES): Cc1ccc(NCC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)cc1S(=O)(=O)N1CCCCCC1
InChIKey: AOWMFRMPVIGGNV-UHFFFAOYSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. Dose response confirmation of uHTS antagonist hits from Gli-SUFU in a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 508.67, ALogP 2.86, HBA 6, HBD 2, PSA 115.89, QED 0.57
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc3c(c2)nc(C)n3C)cc1C
InChIKey: HSMFPBTYUNJAEY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 308.39, ALogP 4.14, HBA 3, HBD 2, PSA 58.95, QED 0.75
Compound (SMILES): NC(=O)CSc1nnc(-c2ccccc2)n1Cc1ccco1
InChIKey: MIMHVPPURNCPRR-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 314.37, ALogP 2.16, HBA 6, HBD 1, PSA 86.94, QED 0.7
Compound (SMILES): Cc1ccc(NC(=O)COC(=O)c2cccc3c2C(=O)c2ccccc2C3=O)c(C)c1
InChIKey: KNJZZTOUHCAVGH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 413.43, ALogP 3.87, HBA 5, HBD 1, PSA 89.54, QED 0.51
Compound (SMILES): COc1ccc2nc(O)c(-c3nnn(-c4ccc(Cl)c(Cl)c4)n3)cc2c1
InChIKey: YVAZVVBFMYBWHB-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: TR-FRET secondary assay for HTS discovery of chemical inhibitors of anti-apoptotic protein Bfl-1. (Class of assay: confirmatory) [Related pubchem assays: 432 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 388.21, ALogP 3.9, HBA 7, HBD 1, PSA 85.95, QED 0.57
Compound (SMILES): Cc1nc(SCc2cccc(C(=O)O)c2)nc2c1CCCC2
InChIKey: HORIHSOVHACGHN-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 314.41, ALogP 3.65, HBA 4, HBD 1, PSA 63.08, QED 0.69
Compound (SMILES): CCOc1ccc(-n2c(N)c(C(=O)NCc3cccnc3)sc2=S)cc1
InChIKey: CZVTWJGLWFKWRT-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 386.5, ALogP 3.57, HBA 7, HBD 2, PSA 82.17, QED 0.63
Compound (SMILES): CC(C)(C)NC(=S)NC(=O)C12CCC3CC(CC(C3)C1)C2
InChIKey: GSJKSAXRWCGEOK-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 308.49, ALogP 3.38, HBA 2, HBD 2, PSA 41.13, QED 0.73
Compound (SMILES): O=C(c1csnn1)N1CCC2(CC1)CCN(c1ccccc1)CC2
InChIKey: RUCKZROUAGPZEN-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 342.47, ALogP 3.06, HBA 5, HBD 0, PSA 49.33, QED 0.84
Compound (SMILES): CN1CCc2c(sc3c2C(=O)NC(c2ccccc2)N3)C1
InChIKey: OUSKASKWWPBVJD-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 299.4, ALogP 2.59, HBA 4, HBD 2, PSA 44.37, QED 0.85