lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)/C=C/c1cccc([C@H]2[C@@H]3C=CC[C@@H](C)[C@@H]3C(=O)N2Cc2ccccc2)c1
InChIKey: OBYZYNRVFLSQLZ-HLXKOHTISA-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 401.51, ALogP 4.78, HBA 3, HBD 0, PSA 46.61, QED 0.41
Compound (SMILES): CCc1ccccc1NC1=NCC(=O)N1Cc1ccc2c(c1)OCO2
InChIKey: MWTFHXLRZSAMBW-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 337.38, ALogP 2.79, HBA 5, HBD 1, PSA 63.16, QED 0.93
Compound (SMILES): CCOC(=O)c1sc(NC(=O)c2ccc(OC)cc2)nc1C
InChIKey: MWWWQXAJGRHQOK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 320.37, ALogP 2.89, HBA 6, HBD 1, PSA 77.52, QED 0.86
Compound (SMILES): O=C(Nc1ccccc1)c1cnc2n(c1=O)CCS2
InChIKey: GJUGUVNQIHINHW-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 273.32, ALogP 1.6, HBA 5, HBD 1, PSA 63.99, QED 0.84
Compound (SMILES): Br.Cn1ccnc1SCC(=O)c1ccccc1
InChIKey: KVMZTSQLYQPLGE-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 232.31, ALogP 2.4, HBA 4, HBD 0, PSA 34.89, QED 0.6
Compound (SMILES): COc1ccc(-c2nc(CSCC(=O)N3CCN(c4ccc(F)cc4)CC3)c(C)o2)cc1
InChIKey: KBDSFVIZEXVVRD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 455.56, ALogP 4.38, HBA 6, HBD 0, PSA 58.81, QED 0.53
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)Cc2sc(-c3cccnc3)nc2-c2ccc(C)cc2)cc1
InChIKey: RQKVYWZLGPDISA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 442.54, ALogP 5.32, HBA 5, HBD 2, PSA 83.98, QED 0.42
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)Nc1cc(C(=O)NC2CC2)ccc1Cl
InChIKey: LQFKSJKLRULVIW-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 398.68, ALogP 5.18, HBA 2, HBD 3, PSA 70.23, QED 0.66
Compound (SMILES): CCOC(=O)c1cc(-c2nnc(SCC(=O)Nc3ccc(F)cc3)o2)c(C)nc1C
InChIKey: ZLYLEWLSPLCPDX-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 430.46, ALogP 3.8, HBA 8, HBD 1, PSA 107.21, QED 0.45
Compound (SMILES): COc1cc(/C=C(/C)[N+](=O)[O-])ccc1OCc1ccccc1Cl
InChIKey: FYIWPEZHWMFQFF-XFXZXTDPSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: PUBCHEM_BIOASSAY: Fluorescence dose response cell-based high throughput screening assay for antagonists of the Sphingosine 1-Phosphate Receptor 4 (S1P4). (Class of assay: confirmatory) [Related pubchem assays: 1524 (Confirmation in triplicates.), 1510 (Primary screen.)]
Measurement: IC50 = 727 nM (pChEMBL 6.139999866485596)
Descriptors: MW 333.77, ALogP 4.57, HBA 4, HBD 0, PSA 61.6, QED 0.57
Compound (SMILES): CCOc1ccc(NC(=O)c2c(NC(=O)CNCCN3CCOCC3)sc3c2CCC3)cc1
InChIKey: ILWVBZVJGZUXOY-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 472.61, ALogP 2.75, HBA 7, HBD 3, PSA 91.93, QED 0.46
Compound (SMILES): Cc1oc2c(F)c(F)c(F)c(F)c2c1S(=O)(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: YBQHOZVSFGTZIT-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 427.3, ALogP 5.12, HBA 3, HBD 1, PSA 59.31, QED 0.36
Compound (SMILES): CCc1ccccc1Nc1nc2ccccc2n1C
InChIKey: LRBOJILHRQGAKH-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 251.33, ALogP 3.88, HBA 3, HBD 1, PSA 29.85, QED 0.77
Compound (SMILES): CCC(C(=O)N1CCC2(CC1)OCCO2)c1ccccc1
InChIKey: MERZLHOBEGLSIZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 289.38, ALogP 2.55, HBA 3, HBD 0, PSA 38.77, QED 0.86
Compound (SMILES): CCc1cc2c(-c3ccccc3)cc(=O)oc2c(CN2CCOCC2)c1O
InChIKey: HTOGVDLZPALUDT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 365.43, ALogP 3.56, HBA 5, HBD 1, PSA 62.91, QED 0.72
Compound (SMILES): Clc1ccc(OCc2nnc(SCc3nnc(-c4ccccc4)o3)o2)c(Cl)c1
InChIKey: IPQYKLIUYKIXHB-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 435.29, ALogP 5.3, HBA 8, HBD 0, PSA 87.07, QED 0.36
Compound (SMILES): COc1ccc(/C=C2/C(=O)N(c3c(F)c(F)c(F)c(F)c3F)N=C2C)cc1
InChIKey: OQQYLFCZBHXQRH-YRNVUSSQSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 382.29, ALogP 4.2, HBA 3, HBD 0, PSA 41.9, QED 0.35
Compound (SMILES): Cc1ccc(C(=O)Sc2cccccc2=O)cc1
InChIKey: PRJAFFSLMQEXNC-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 256.33, ALogP 3.29, HBA 3, HBD 0, PSA 34.14, QED 0.77
Compound (SMILES): Fc1ccc(-c2ccnc3nc(N4CCOCC4)nn23)cc1
InChIKey: YSVMNPZEMKYLIR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 299.31, ALogP 1.77, HBA 6, HBD 0, PSA 55.55, QED 0.72
Compound (SMILES): COc1ccccc1N1C(=N)S/C(=C\c2ccc(-c3ccccc3C(=O)O)o2)C1=O
InChIKey: PNFZUCFQPLNPLV-OCFWRVAFSA-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 420.45, ALogP 4.71, HBA 6, HBD 2, PSA 103.83, QED 0.58
Compound (SMILES): Cc1cc(Br)ccc1NC(=O)CN1C(=O)C2C3CC(c4ccccc4)C(C3)C2C1=O
InChIKey: HLOGVJRVWAHNFV-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 467.36, ALogP 4.12, HBA 3, HBD 1, PSA 66.48, QED 0.69
Compound (SMILES): CCOC(=O)CCN(Cc1sccc1C)S(=O)(=O)c1ccc(F)cc1
InChIKey: BQIAXBONHMZOFX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 385.48, ALogP 3.34, HBA 5, HBD 0, PSA 63.68, QED 0.65
Compound (SMILES): COCC(C)OC(=O)c1c(N)n(Cc2ccco2)c2nc3ccccc3nc12
InChIKey: BURVHYLWGFCMGP-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 380.4, ALogP 3, HBA 8, HBD 1, PSA 105.4, QED 0.51
Compound (SMILES): CCOc1ccc(N2C(=O)CC(Sc3n[nH]c(-c4ccccc4)n3)C2=O)cc1
InChIKey: FAPBEBGHEUXEOF-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 394.46, ALogP 3.29, HBA 6, HBD 1, PSA 88.18, QED 0.65
Compound (SMILES): COC(=O)[C@@H]1C[C@@H]2CC[C@@H](O)C[C@@H]2N1Cc1ccc(N2CCOCC2)cc1
InChIKey: GPQRNZJCZKBIBV-RNQOJCNYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 374.48, ALogP 1.8, HBA 6, HBD 1, PSA 62.24, QED 0.81
Compound (SMILES): O=C1c2cccc3c([N+](=O)[O-])ccc(c23)C(=O)N1Cc1cccnc1
InChIKey: OLWCCEKHQIYEHU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 333.3, ALogP 2.94, HBA 5, HBD 0, PSA 93.41, QED 0.42
Compound (SMILES): CCOC(=O)c1cc2c(s1)-c1c(C)cccc1OC2
InChIKey: UUENXUIAROVCJW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 274.34, ALogP 3.79, HBA 4, HBD 0, PSA 35.53, QED 0.78
Compound (SMILES): CCOC(=O)C1CCN(Cc2ccc(Cl)c(Cl)c2)CC1
InChIKey: HNCYWRJFZQAHNE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 316.23, ALogP 3.77, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): O=C(Nc1ccc2oc(-c3cccnc3)nc2c1)c1ccc([N+](=O)[O-])o1
InChIKey: LNOVJVCGPAKTTR-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 350.29, ALogP 3.64, HBA 7, HBD 1, PSA 124.3, QED 0.44
Compound (SMILES): O=C1C2CC=C(Cl)CC2C(=O)N1CCCCCCN1C(=O)C2CC=C(Cl)CC2C1=O
InChIKey: QUJWIDRMZCABQA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 453.37, ALogP 3.58, HBA 4, HBD 0, PSA 74.76, QED 0.44
Compound (SMILES): Cn1c(CCN2CCCC2)nc2cc(NS(=O)(=O)c3ccccc3)ccc21
InChIKey: VHWRNRAZZZBYNQ-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. SA5-Pax8: Cytotoxicity IOSE-T80 Measured in Cell-Based System Using Plate Reader - 7054-07_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 < 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 384.51, ALogP 3.01, HBA 5, HBD 1, PSA 67.23, QED 0.71
Compound (SMILES): N#CCSC1=Nc2ccccc2C2=NC(CCC(=O)N3CCN(c4ccccc4)CC3)C(=O)N12
InChIKey: MHVVVUUHOWVVLK-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 472.57, ALogP 3.03, HBA 7, HBD 0, PSA 92.37, QED 0.67
Compound (SMILES): O=C(O)C(=O)O.c1ccc(Cn2c(SCCN3CCOCC3)nnc2-c2cccnc2)cc1
InChIKey: BNPFZKXIMDYDSH-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 381.51, ALogP 2.81, HBA 7, HBD 0, PSA 56.07, QED 0.59
Compound (SMILES): O=C(CON=C1c2ccccc2-c2ccccc21)NC12CC3CC(CC(C3)C1)C2
InChIKey: XEWIEMSMSDMQPO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 386.5, ALogP 4.52, HBA 3, HBD 1, PSA 50.69, QED 0.67
Compound (SMILES): CC(CCc1ccccc1)NC(=O)c1ccc(NC(=O)c2cccc(Br)c2)cc1
InChIKey: QMRYHVCFLOCYFD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 451.36, ALogP 5.45, HBA 2, HBD 2, PSA 58.2, QED 0.5
Compound (SMILES): C=CCNc1nc2ccccc2nc1NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: LQGJBOVUXDISQT-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 374.85, ALogP 3.68, HBA 5, HBD 2, PSA 83.98, QED 0.64
Compound (SMILES): CN1/C(=C/C(=S)NC(=O)C2(C)CC2(Cl)Cl)C(C)(C)c2ccccc21
InChIKey: PWUVMNOALDAPDY-UKTHLTGXSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 383.34, ALogP 4.33, HBA 3, HBD 1, PSA 32.34, QED 0.47
Compound (SMILES): CCCn1c(CN(Cc2ccccc2)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: ULMHFADXHBTPDD-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 431.54, ALogP 3.05, HBA 7, HBD 0, PSA 65.06, QED 0.43
Compound (SMILES): C=CCn1c(=N)c(C#N)cc2c(=O)n3ccccc3nc21
InChIKey: DKZJPZKQJUDODY-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 277.29, ALogP 1.19, HBA 6, HBD 1, PSA 86.94, QED 0.56
Compound (SMILES): Cc1ccsc1-c1nc(CSCC(=O)NCCN2CCCC2)c(C)o1
InChIKey: PMECRNQQXDZPNG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 379.55, ALogP 3.47, HBA 6, HBD 1, PSA 58.37, QED 0.76
Compound (SMILES): CC(C)(C)c1cc(Cc2ccccc2)[nH]n1
InChIKey: WQKMACGRTRICNN-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 214.31, ALogP 3.3, HBA 1, HBD 1, PSA 28.68, QED 0.82
Compound (SMILES): Cc1ccc(NC(=O)CC2CCCC2)c(Br)c1
InChIKey: NVTDKDSJNZSVEW-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 296.21, ALogP 4.28, HBA 1, HBD 1, PSA 29.1, QED 0.89
Compound (SMILES): CN1CCc2nc(SCCOc3ccccc3)c(C#N)cc2C1
InChIKey: PVINTFPXPQAQMT-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 325.44, ALogP 3.11, HBA 5, HBD 0, PSA 49.15, QED 0.62
Compound (SMILES): CCC1C(=O)C(C)(C)C(=O)OC1c1ccc([N+](=O)[O-])cc1
InChIKey: LCBGEFYZUIYPGO-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 291.3, ALogP 2.81, HBA 5, HBD 0, PSA 86.51, QED 0.37
Compound (SMILES): COc1ccc(NC(=O)Cn2nnc(-c3ccccc3F)n2)cc1
InChIKey: FFDGPPFIPSZEKY-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 327.32, ALogP 2.13, HBA 6, HBD 1, PSA 81.93, QED 0.78
Compound (SMILES): CC1CCC(C(C)C)C(OC(=O)C[n+]2cc(-c3ccc(Cl)cc3)n3c2CCC3)C1.[Cl-]
InChIKey: GZWNOUILTMAMAB-UHFFFAOYSA-M
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 415.99, ALogP 5.05, HBA 3, HBD 0, PSA 35.11, QED 0.51
Compound (SMILES): O=C(N=Nc1c(O)[nH]c2ccc(Cl)cc12)c1cc(-c2cccs2)nc2ccccc12
InChIKey: RSSGUWDFLYKHQB-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 432.89, ALogP 6.73, HBA 5, HBD 2, PSA 90.7, QED 0.31
Compound (SMILES): CCCCCC(=O)Nc1ccc(Cl)cn1
InChIKey: CVCIZTGVZDVLFD-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 226.71, ALogP 3.25, HBA 2, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): Cn1c(-c2sc(=S)n(-c3ccccc3)c2N)nc2ccccc21
InChIKey: DPEBERJKOZUHJO-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 338.46, ALogP 4.4, HBA 6, HBD 1, PSA 48.77, QED 0.55
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CC2C(=O)N(c3cccc(OC)c3)C(=O)N2Cc2ccc(OC)cc2)cc1
InChIKey: ZQSXHXWWAPMJDB-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 531.57, ALogP 4.25, HBA 7, HBD 1, PSA 114.48, QED 0.31
Compound (SMILES): C=COC(=O)CSc1snc(SCC(=O)OC)c1C#N
InChIKey: LPYPBNDLZWQTLT-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 330.41, ALogP 2.06, HBA 9, HBD 0, PSA 89.28, QED 0.43
Compound (SMILES): CCCn1nnnc1SCC(=O)c1ccc2c(c1)OCCO2
InChIKey: HQRGXNLWCBQAIW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 320.37, ALogP 1.83, HBA 8, HBD 0, PSA 79.13, QED 0.59
Compound (SMILES): O=C1CN(c2nc(-c3cccnc3)nc3sc4c(c23)CCCC4)CCN1
InChIKey: MWZLSFBFOCNQAE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 365.46, ALogP 2.57, HBA 6, HBD 1, PSA 71.01, QED 0.76
Compound (SMILES): O=C1OCc2cc(-n3cccc3)ccc21
InChIKey: HUMLXXZVIXMUHE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 199.21, ALogP 2.15, HBA 3, HBD 0, PSA 31.23, QED 0.66
Compound (SMILES): Cn1nc(C(C)(C)C)cc1C(=O)NCc1ccc2c(c1)OCO2
InChIKey: LQTBOIYOCZXDKT-UHFFFAOYSA-N
Target: Galanin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60755
Assay: PubChem BioAssay. Fluorescence-based cell-based primary high throughput dose response assay to identify antagonists of the Galanin Receptor 3 (GalR3). (Class of assay: confirmatory) 
Measurement: IC50 = 1834 nM (pChEMBL 5.739999771118164)
Descriptors: MW 315.37, ALogP 2.38, HBA 5, HBD 1, PSA 65.38, QED 0.94
Compound (SMILES): CCOC(=O)c1c(N=C(S)Nc2ccc(F)cc2)sc2c1CCC2
InChIKey: NLRYUTAQBUMKMQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 364.47, ALogP 4.58, HBA 4, HBD 2, PSA 50.69, QED 0.36
Compound (SMILES): CCCCSc1nnc2c(n1)OC(c1ccc(Br)s1)N(C(C)=O)c1ccccc1-2
InChIKey: QTRDKWXQSGZFCA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 491.44, ALogP 5.7, HBA 7, HBD 0, PSA 68.21, QED 0.34
Compound (SMILES): CCOc1cccc(NC(=O)/C(C#N)=C\c2cn(CC(=O)O)c3ccccc23)c1
InChIKey: AVFLHMGAGZICDR-GDNBJRDFSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 389.41, ALogP 3.67, HBA 5, HBD 2, PSA 104.35, QED 0.47
Compound (SMILES): Cn1c2c(c(=O)n(C)c1=O)C(C(F)(F)F)(C(F)(F)F)NC(CCC1CCCCC1)=N2
InChIKey: VLWMUSJPPDIPPS-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 440.39, ALogP 3.4, HBA 6, HBD 1, PSA 68.39, QED 0.73
Compound (SMILES): CCCC(=O)Nc1cccc(-c2cn3ccsc3n2)c1
InChIKey: GSAMIDYKOPEHCV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 285.37, ALogP 3.8, HBA 4, HBD 1, PSA 46.4, QED 0.79
Compound (SMILES): Cc1ccccc1OC(C)c1nc(-c2ccccc2)no1
InChIKey: WJGZMDUXVBONMU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 280.33, ALogP 4.19, HBA 4, HBD 0, PSA 48.15, QED 0.72
Compound (SMILES): O=C(COC(=O)C12CC3CC(CC(C3)C1)C2)Nc1ccc(N2CCOCC2)cc1
InChIKey: AUOKFTXTXUWHOX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 398.5, ALogP 3.22, HBA 5, HBD 1, PSA 67.87, QED 0.77
Compound (SMILES): COc1ccccc1/C=C/c1nc(C#N)c(N2CCCCC2)o1
InChIKey: QAFJMUJCDIMTMX-MDZDMXLPSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 309.37, ALogP 3.72, HBA 5, HBD 0, PSA 62.29, QED 0.86
Compound (SMILES): COc1cccc(/C=C/C(=O)OCC(=O)NCC2CCCO2)c1OC
InChIKey: DOQGSKQBJRAROE-CMDGGOBGSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 349.38, ALogP 1.56, HBA 6, HBD 1, PSA 83.09, QED 0.57
Compound (SMILES): N#CC1=C2SCN(c3ccccc3)CN2C(=O)CC1c1cccs1
InChIKey: MQCAXPORVOCTBZ-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 353.47, ALogP 3.97, HBA 5, HBD 0, PSA 47.34, QED 0.82
Compound (SMILES): O=C(COc1ccc(-n2cnnn2)cc1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: FMYMSRICYKDBAK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 382.4, ALogP 1.53, HBA 7, HBD 0, PSA 76.38, QED 0.67
Compound (SMILES): CCN1C(=O)/C(=C/c2ccc3c(c2)CCN3CCCCl)C(=O)NC1=S
InChIKey: HPSFTRGEUOVXOV-SDNWHVSQSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 377.9, ALogP 2.32, HBA 4, HBD 1, PSA 52.65, QED 0.37
Compound (SMILES): CC(NC(=O)c1ccccc1Br)c1ccc2c(c1)CCCC2
InChIKey: PPJKVBQGIMJYBO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 358.28, ALogP 4.82, HBA 1, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): O=C(COC(=O)c1ccccc1Nc1ccc(SC(F)F)cc1)NCc1ccco1
InChIKey: IPDHZGJRLFXHEK-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 432.45, ALogP 4.81, HBA 6, HBD 2, PSA 80.57, QED 0.37
Compound (SMILES): Clc1ccc(OCCN2CCN(c3ncnc4sccc34)CC2)cc1
InChIKey: NYPQKNLHCFKMRM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 374.9, ALogP 3.55, HBA 6, HBD 0, PSA 41.49, QED 0.68
Compound (SMILES): Cc1c(N=NC2=C(O)CC(C)(C)CC2=O)c(=O)n(-c2ccccc2)n1C
InChIKey: VWJLJDYNLZFWQY-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 354.41, ALogP 3.73, HBA 7, HBD 1, PSA 88.95, QED 0.85
Compound (SMILES): COc1ccc(-c2cc3nc(C)n(N)c(=O)c3s2)cc1
InChIKey: VEQIIMPGMOJEOE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 287.34, ALogP 2.16, HBA 6, HBD 1, PSA 70.14, QED 0.73
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2sc(C)c(C)c2C(=O)O)cc1
InChIKey: FURBUDYMZDPVNI-RMKNXTFCSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 331.39, ALogP 3.72, HBA 4, HBD 2, PSA 75.63, QED 0.82
Compound (SMILES): Cc1ccc(-n2ncc3c(N4CCCCCC4)ncnc32)cc1
InChIKey: VGYRPIDHIZEFMD-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 307.4, ALogP 3.5, HBA 5, HBD 0, PSA 46.84, QED 0.73
Compound (SMILES): COc1ccc(CN=C(S)Nc2ccccc2)cc1
InChIKey: KYYMYUIAHXUHIT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 272.37, ALogP 3.59, HBA 2, HBD 2, PSA 33.62, QED 0.51
Compound (SMILES): C=C(CC1(C(C)NP(=O)(c2ccccc2)c2ccccc2)CC1)c1ccccc1
InChIKey: WVQFQKSBVLZKGP-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 401.49, ALogP 5.78, HBA 1, HBD 1, PSA 29.1, QED 0.49
Compound (SMILES): O=C(CC1(O)C(=O)Nc2cc(Cl)cc(Cl)c21)c1ccncc1
InChIKey: MZTVUVXXOSTNDW-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 337.16, ALogP 2.8, HBA 4, HBD 2, PSA 79.29, QED 0.84
Compound (SMILES): C=CCNC(=O)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1
InChIKey: FFMKFIRZHWVPPY-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 365.44, ALogP 4.88, HBA 3, HBD 1, PSA 54.88, QED 0.51
Compound (SMILES): O=C(Nc1ccccc1F)c1ccc(CSc2ccccc2)o1
InChIKey: WDAABQTUGUWDEI-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 327.38, ALogP 4.96, HBA 3, HBD 1, PSA 42.24, QED 0.67
Compound (SMILES): CCC1=NC(c2ccccc2OC)N(O)C1(C)C
InChIKey: QYNHGUMKAKHBQV-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 248.33, ALogP 3.03, HBA 4, HBD 1, PSA 45.06, QED 0.89
Compound (SMILES): O=c1c2ccccc2c(-c2ccccc2)nn1-c1cc(Cl)ccc1[N+](=O)[O-]
InChIKey: YZVNDBMGEFVYRG-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 377.79, ALogP 4.61, HBA 5, HBD 0, PSA 78.03, QED 0.39
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cnc3ccccc32)cc1
InChIKey: RVEFLPWSRYGYOL-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID2335, AID2466, AID2469, AID2505, AID2798, AID2800]
Measurement: IC50 = 6310 nM (pChEMBL 5.199999809265137)
Descriptors: MW 272.33, ALogP 2.58, HBA 4, HBD 0, PSA 51.96, QED 0.72
Compound (SMILES): Cc1ccc(-n2nc(-c3ccco3)cc2C(=O)O)c(C)c1
InChIKey: LZHRZQSVVIZYCC-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 282.3, ALogP 3.45, HBA 4, HBD 1, PSA 68.26, QED 0.8
Compound (SMILES): Cc1cc(C(=O)COC(=O)CNC(=O)c2ccc(F)cc2)c(C)n1Cc1ccco1
InChIKey: LCPWUPFUSQGQTO-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 412.42, ALogP 3.04, HBA 6, HBD 1, PSA 90.54, QED 0.45
Compound (SMILES): Cc1cc(C(=O)CSc2nc3ccccc3[nH]2)c(C)n1Cc1ccco1
InChIKey: WQBNHHQFZTZHSJ-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 365.46, ALogP 4.6, HBA 5, HBD 1, PSA 63.82, QED 0.4
Compound (SMILES): COC(=O)C1=C(C)N(Cc2cccnc2)C(=O)/C1=C\c1sccc1C
InChIKey: VPJRKFLPOUBBEU-DHDCSXOGSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 354.43, ALogP 3.32, HBA 5, HBD 0, PSA 59.5, QED 0.62
Compound (SMILES): O=C(OCc1nnc(-c2ccccc2)o1)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl
InChIKey: NCTMOYWCFMRUSS-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 498.34, ALogP 3.42, HBA 8, HBD 0, PSA 111.83, QED 0.48
Compound (SMILES): COc1ccc(NC(=O)c2ccc3c(SCC(=O)O)c4c(nc3c2)CCC4)c(OC)c1
InChIKey: BNDYLXYZRQZZTC-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 438.51, ALogP 4.17, HBA 6, HBD 2, PSA 97.75, QED 0.53
Compound (SMILES): CC(C)N(Cc1cc2ccccc2nc1O)C(=O)C1CCCCC1
InChIKey: XHPZESBNJWINIK-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 326.44, ALogP 4.26, HBA 3, HBD 1, PSA 53.43, QED 0.91
Compound (SMILES): Cc1ccc(OCCCNCCO)c(Br)c1.O=C(O)C(=O)O
InChIKey: MHPSINLKUDWNCA-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 288.19, ALogP 2.11, HBA 3, HBD 2, PSA 41.49, QED 0.76
Compound (SMILES): CSc1ccc(CNC(=O)c2ccc3c(c2)N(C)C(=O)C2CCCCN32)cc1
InChIKey: OKWCAMSIVVBAOV-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 395.53, ALogP 3.67, HBA 4, HBD 1, PSA 52.65, QED 0.8
Compound (SMILES): CC(=O)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@@]4(C)[C@H]3[C@H](O)C[C@]21C
InChIKey: GZENKSODFLBBHQ-ZXAVFOQFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 344.5, ALogP 3.94, HBA 3, HBD 1, PSA 54.37, QED 0.78