lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Cn1cc(C(=O)c2cccs2)c2ccccc21)NCc1ccc2c(c1)OCO2
InChIKey: UCDCNUGIXHXJMX-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 418.47, ALogP 3.98, HBA 6, HBD 1, PSA 69.56, QED 0.48
Compound (SMILES): O=C(NC1CCCC1)C(c1ccc(F)cc1)N(Cc1ccc(F)cc1)C(=O)c1cc[nH]n1
InChIKey: DCJCSWSWGMNFNW-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 438.48, ALogP 4.13, HBA 3, HBD 2, PSA 78.09, QED 0.58
Compound (SMILES): Nc1nc(-c2ccc(Cl)cc2)nnc1-c1ccc(Br)cc1
InChIKey: BAARBASMVPSFBE-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 361.63, ALogP 4.2, HBA 4, HBD 1, PSA 64.69, QED 0.74
Compound (SMILES): O=C(O)/C=C/C(=O)NNc1ccc([N+](=O)[O-])cc1
InChIKey: WWEXRVIEQKEYJM-AATRIKPKSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 251.2, ALogP 0.68, HBA 5, HBD 3, PSA 121.57, QED 0.4
Compound (SMILES): Cc1ccccc1NC(=O)c1cnc2ccccn2c1=O
InChIKey: XWHKHNXFNKFALO-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Counter Screen for Luciferase-based Assay Positives. (Class of assay: confirmatory) [Related pubchem assays: 620, 618, 411 ]
Measurement: EC50  46400 nM (pChEMBL 4.333000183105469)
Descriptors: MW 279.3, ALogP 2.26, HBA 4, HBD 1, PSA 63.47, QED 0.78
Compound (SMILES): CCC1CCCCN1CCCNC(=O)c1cn(CC(C)C)c(=O)c2cc(OC)c(OC)cc12
InChIKey: NCRPSOQXGUPGPE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 457.62, ALogP 4.06, HBA 6, HBD 1, PSA 72.8, QED 0.54
Compound (SMILES): O=C1CCC(=O)N1c1cccc(-c2nc3ccccc3o2)c1
InChIKey: FOBYSJJSPYUTAD-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 292.29, ALogP 3.15, HBA 4, HBD 0, PSA 63.41, QED 0.68
Compound (SMILES): Nc1ccc(OCCCc2c(N)nc(N)nc2N)cc1
InChIKey: MCMZSMFKUGARGW-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 274.33, ALogP 0.82, HBA 7, HBD 4, PSA 139.09, QED 0.47
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1cnn(-c2ccc([N+](=O)[O-])cc2)c1C(F)(F)F
InChIKey: IMVLDMIKBFVSIY-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 527.3, ALogP 6.48, HBA 5, HBD 2, PSA 102.09, QED 0.23
Compound (SMILES): Clc1ccc2oc(-c3ccccc3)cc(=[NH+]CCCN3CCOCC3)c2c1.F[B-](F)(F)F
InChIKey: LHTUSBJCMUUWGV-UHFFFAOYSA-O
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 = 10000 nM (pChEMBL 5)
Descriptors: MW 382.89, ALogP 4.38, HBA 4, HBD 0, PSA 37.97, QED 0.61
Compound (SMILES): COC(=O)c1cc(C(=O)OC)n(Cc2ccc(C)cc2)c1C
InChIKey: MXZFKKRJQUYGIW-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 301.34, ALogP 2.73, HBA 5, HBD 0, PSA 57.53, QED 0.81
Compound (SMILES): Cc1ccc(OCn2c(=O)sc3ccccc32)cc1
InChIKey: AEKMWRLCDJMDOT-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 271.34, ALogP 3.41, HBA 4, HBD 0, PSA 31.23, QED 0.73
Compound (SMILES): COc1ccc(C2SCCN2C(S)=Nc2ccc(Cl)cc2)cc1
InChIKey: BNSMXFMCHJCBAR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 364.92, ALogP 5.01, HBA 3, HBD 1, PSA 24.83, QED 0.47
Compound (SMILES): O=C(NNc1ccc([N+](=O)[O-])cc1)C1C2CCCCC21
InChIKey: PSMOGSNQNUFBEU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 275.31, ALogP 2.47, HBA 4, HBD 2, PSA 84.27, QED 0.65
Compound (SMILES): O=C(Cc1ccccc1)NC(=S)Nc1cc(C(F)(F)F)ccc1Cl
InChIKey: RYUNNJOZXWRKPH-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 372.8, ALogP 4.41, HBA 2, HBD 2, PSA 41.13, QED 0.78
Compound (SMILES): Cc1ccc(C)c(CN2C(=O)COc3ccc(C(=O)c4ccccc4C(=O)O)cc32)c1
InChIKey: QEFSFDLLHLAHIG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of HTS hits from an HePTP Fluorescent Assay using OMFP substrate - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID1784, AID2068, AID2085, AID2134, AID521]
Measurement: IC50 > 79400 nM (pChEMBL 4.099999904632568)
Descriptors: MW 415.45, ALogP 4.16, HBA 4, HBD 1, PSA 83.91, QED 0.63
Compound (SMILES): O=C(Nc1ccccc1F)Nc1ccc([N+](=O)[O-])cc1Cl
InChIKey: PKHCOKPNSGKIDV-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 309.68, ALogP 4.03, HBA 3, HBD 2, PSA 84.27, QED 0.66
Compound (SMILES): CCOC(=O)c1ccc(N2CN(CCc3ccccc3)CN=C2S)cc1
InChIKey: BIHPEXBRJDRAAX-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 369.49, ALogP 3.43, HBA 5, HBD 1, PSA 45.14, QED 0.63
Compound (SMILES): Cc1cccc(-n2c(Cc3cc(O)nc(O)n3)nnc2SC(C)C)c1
InChIKey: JDJUTZIBAZUBRK-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 357.44, ALogP 2.87, HBA 8, HBD 2, PSA 96.95, QED 0.68
Compound (SMILES): CC1CC(C)CN(S(=O)(=O)c2ccc(C(=O)Nc3sccc3C(N)=O)cc2)C1
InChIKey: WWFOTYGKDHOKDL-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 421.54, ALogP 2.77, HBA 5, HBD 2, PSA 109.57, QED 0.77
Compound (SMILES): S=C(Nc1cccc2ccccc12)NC1CCCCC1
InChIKey: YQNAYSUOOGCTIN-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 284.43, ALogP 4.46, HBA 1, HBD 2, PSA 24.06, QED 0.8
Compound (SMILES): CCC1(C)Cc2ccccc2-c2nc(S)nc(O)c21
InChIKey: ODCHTCODQLEAGG-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PUBCHEM_BIOASSAY: TR-FRET-based biochemical high throughput dose response assay for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3). (Class of assay: confirmatory) [Related pubchem assays: 2379 (Screening (NR2E3 agonists, 3X)), 2325 (Summary), 2300 (Screening (NR2E3 agonists, 1X))]
Measurement: IC50 = 5775 nM (pChEMBL 5.239999771118164)
Descriptors: MW 272.37, ALogP 3.36, HBA 4, HBD 2, PSA 46.01, QED 0.62
Compound (SMILES): Cc1cccc(C(=O)Nc2sc(C)c(-c3ccccc3)c2C#N)c1
InChIKey: CFHXXCRMMPDTPB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 332.43, ALogP 5.16, HBA 3, HBD 1, PSA 52.89, QED 0.72
Compound (SMILES): Cc1ccc2sc(NC(=O)CSc3nc(C)cc(C)c3C#N)nc2c1
InChIKey: UWWVDKDYFBDCFJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 368.49, ALogP 4.22, HBA 6, HBD 1, PSA 78.67, QED 0.7
Compound (SMILES): CC(C)(C)c1ccc(COC(=O)Nc2ccc(F)cc2)cc1
InChIKey: WUQLFRLKEHWMMG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 301.36, ALogP 4.87, HBA 2, HBD 1, PSA 38.33, QED 0.88
Compound (SMILES): O=C(/C=C/c1ccccc1)Nn1c(-c2cccc([N+](=O)[O-])c2)nc2ccccc2c1=O
InChIKey: DJDJQDNPNCFEDE-BUHFOSPRSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  12100 nM (pChEMBL 4.916999816894531)
Descriptors: MW 412.41, ALogP 3.76, HBA 6, HBD 1, PSA 107.13, QED 0.31
Compound (SMILES): CCNc1ccc(S(=O)(=O)N(C)C)cc1NCC(=O)Nc1ccccc1F
InChIKey: SYYZIXQKTAXVBP-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 394.47, ALogP 2.56, HBA 5, HBD 3, PSA 90.54, QED 0.64
Compound (SMILES): CC(C)Cn1c(C(C)C)nc([N+](=O)[O-])c1S(=O)(=O)c1ccc(F)cc1
InChIKey: QRLCLCSHNIFDFF-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 369.42, ALogP 3.54, HBA 6, HBD 0, PSA 95.1, QED 0.44
Compound (SMILES): COc1cc(OC)cc(C(=O)N[C@H](C(=O)OCC(=O)Nc2ccc(C(C)C)cc2)C(C)C)c1
InChIKey: NEZVXQGPXYPDSG-QHCPKHFHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 456.54, ALogP 3.76, HBA 6, HBD 2, PSA 102.96, QED 0.53
Compound (SMILES): CCc1ccc(NC2=NC(=O)/C(=C/c3ccc(OCC(=O)O)cc3)S2)cc1
InChIKey: DHKDSAZMDDILMH-BOPFTXTBSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of STriatal-Enriched Phosphatase (STEP) in the dual-specificity protein-tyrosine phosphatase VHR Inhibition Assay. (Class of assay: confirmatory) 
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 382.44, ALogP 3.79, HBA 5, HBD 2, PSA 87.99, QED 0.74
Compound (SMILES): Nc1nonc1-c1noc(CCCCCN2C(=O)c3ccccc3C2=O)n1
InChIKey: YVJQRFCHXFATAO-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high throughput screening assay to identify enhancers of beta-glucosidase activity. (Class of assay: confirmatory) [Related pubchem assays: 784 ]
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.35, ALogP 1.71, HBA 9, HBD 1, PSA 141.24, QED 0.49
Compound (SMILES): Cc1cc(C)cc(NC(S)=Nc2ccc(Br)cc2C)c1
InChIKey: JASDKOAAVUYRIJ-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 349.3, ALogP 5.4, HBA 1, HBD 2, PSA 24.39, QED 0.42
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)N1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIKey: SYFYIPXTUIFNIB-JXMROGBWSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PubChem BioAssay. Dose response counterscreen for EBI2 assay utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) 
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 371.82, ALogP 3.61, HBA 4, HBD 0, PSA 66.69, QED 0.47
Compound (SMILES): CCOc1cccc(=NC2CCCCC2)c2c(C)[nH]c(C)c12.[O-][Cl+3]([O-])([O-])O
InChIKey: ZWHZVZVKZMLTOA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 298.43, ALogP 4.42, HBA 2, HBD 1, PSA 37.38, QED 0.89
Compound (SMILES): CCCn1c(CCC(=O)O)nc2cc(S(=O)(=O)N3CCCC3)ccc21
InChIKey: WDHODBQJCGHURZ-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine 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)), 2549 (qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 365.46, ALogP 2.25, HBA 5, HBD 1, PSA 92.5, QED 0.81
Compound (SMILES): Oc1cc(-c2ccc(F)cc2)[nH]n1
InChIKey: JNAVDEVLXWZSMI-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 178.17, ALogP 1.92, HBA 2, HBD 2, PSA 48.91, QED 0.7
Compound (SMILES): COc1ccc(-c2nnc(-c3ccccc3O)o2)cc1
InChIKey: NOZPDMPDJUURTF-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 268.27, ALogP 3.12, HBA 5, HBD 1, PSA 68.38, QED 0.79
Compound (SMILES): COc1ccc(-c2cc(CNC(=O)CCl)on2)cc1
InChIKey: CXYDOYZMLPXBCL-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 280.71, ALogP 2.21, HBA 4, HBD 1, PSA 64.36, QED 0.85
Compound (SMILES): COc1ccc(C)cc1NC(=O)c1cnc2scc(C)n2c1=O
InChIKey: IVBZUCDOPVXTDK-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 329.38, ALogP 2.63, HBA 6, HBD 1, PSA 72.7, QED 0.8
Compound (SMILES): FC(F)(F)c1cc(CCN2C(S)=NC[C@@H]2c2ccccc2)cc(C(F)(F)F)c1
InChIKey: SLSRGZUSUKVQAR-MRXNPFEDSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 418.41, ALogP 5.61, HBA 2, HBD 1, PSA 15.6, QED 0.5
Compound (SMILES): O=C1CC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)C(=O)N1c1ccc(F)cc1
InChIKey: BDTZMOHFSHVYRE-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 421.39, ALogP 3.3, HBA 4, HBD 0, PSA 43.86, QED 0.56
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CSc1nnc(-c2ccc(C)cc2)o1
InChIKey: IFRFZVQHYYMIDZ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 383.43, ALogP 3.56, HBA 7, HBD 1, PSA 94.32, QED 0.51
Compound (SMILES): O=C(NCc1ccco1)c1ccc2c(=O)n(-c3ccccc3)c(=S)[nH]c2c1
InChIKey: NHBLKQLBMIYRFR-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 377.43, ALogP 3.57, HBA 5, HBD 2, PSA 80.03, QED 0.53
Compound (SMILES): O=C(Nc1nccs1)c1ccc(CSc2ccccc2)o1
InChIKey: ZRWBLUCDUSOAFY-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 316.41, ALogP 4.28, HBA 5, HBD 1, PSA 55.13, QED 0.71
Compound (SMILES): O=C(Cn1cnc2sc(-c3ccccc3)cc2c1=O)NCc1ccccc1
InChIKey: CFQQCVLLPDYURE-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 7497 nM (pChEMBL 5.119999885559082)
Descriptors: MW 375.45, ALogP 3.44, HBA 5, HBD 1, PSA 63.99, QED 0.58
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1)NC(=S)Nc1ccccc1C(=O)NC1CCCCC1
InChIKey: INCRWERAVAHWNB-NTCAYCPXSA-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 425.53, ALogP 4.41, HBA 3, HBD 3, PSA 70.23, QED 0.49
Compound (SMILES): Cc1ccccc1C(C(=O)NCc1ccccc1)N(Cc1ccco1)C(=O)c1ccccn1
InChIKey: OBFAALRUGGJRGU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 439.52, ALogP 4.68, HBA 4, HBD 1, PSA 75.44, QED 0.43
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cc(NC(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)ccc2N2CCCCC2)cc1
InChIKey: ZDUMTDFUMAIKIT-OVCLIPMQSA-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 581.69, ALogP 5.16, HBA 8, HBD 2, PSA 115.43, QED 0.3
Compound (SMILES): O=C(CN1CCc2ccccc2C1)Nc1cccc(S(=O)(=O)N2CCCC2)c1
InChIKey: VECAPVHKCPMZCF-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 399.52, ALogP 2.47, HBA 4, HBD 1, PSA 69.72, QED 0.84
Compound (SMILES): O=C(CCCN1C(=O)/C(=C/c2cccs2)SC1=S)Nc1ccccn1
InChIKey: RWPFHTRNUIWMEW-QBFSEMIESA-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 389.53, ALogP 3.76, HBA 6, HBD 1, PSA 62.3, QED 0.6
Compound (SMILES): N#CCSc1nc2c(cc1C#N)CCCC2
InChIKey: FGOVHIMKKYYZDE-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 229.31, ALogP 2.45, HBA 4, HBD 0, PSA 60.47, QED 0.73
Compound (SMILES): Cc1ccc[n+](CC(=O)c2ccccc2)c1.[Br-]
InChIKey: FYQZEXKCSQRJAV-UHFFFAOYSA-M
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence polarization assay for the identification of translation initiation inhibitors (PABP). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2012, AID2030, AID435011, AID435018, AID449744, AID449751, AID449752]
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 212.27, ALogP 2.17, HBA 1, HBD 0, PSA 20.95, QED 0.56
Compound (SMILES): CC1(C(=O)Nc2nncs2)CC1(Br)Br
InChIKey: YOXYIMLJZLXHTE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 341.03, ALogP 2.37, HBA 4, HBD 1, PSA 54.88, QED 0.84
Compound (SMILES): COc1cccc(NS(=O)(=O)c2ccc3ncc(C(=O)NCCN4CCOCC4)c(O)c3c2)c1
InChIKey: BXLRDCYSNMMGSD-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 486.55, ALogP 1.81, HBA 8, HBD 3, PSA 130.09, QED 0.44
Compound (SMILES): Cc1ccc(-n2ncc3c(NCc4ccccn4)ncnc32)c(C)c1
InChIKey: BYHSOAOMGLXSKS-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 330.4, ALogP 3.44, HBA 6, HBD 1, PSA 68.52, QED 0.62
Compound (SMILES): Fc1ccc(-c2nc3n(n2)Cc2ccccc2-3)cc1
InChIKey: OTMSGGRGWSIHPW-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 251.26, ALogP 3.11, HBA 3, HBD 0, PSA 30.71, QED 0.52
Compound (SMILES): CN(C)S(=O)(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: UHDPVCZPLYERKS-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of HTS hits from an HePTP Fluorescent Assay using OMFP substrate - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID1784, AID2068, AID2085, AID2134, AID521]
Measurement: IC50 > 79400 nM (pChEMBL 4.099999904632568)
Descriptors: MW 383.5, ALogP 0.95, HBA 4, HBD 0, PSA 78, QED 0.79
Compound (SMILES): Cc1ccc(C(=O)OCn2ncc(Cl)c(Cl)c2=O)cc1
InChIKey: FLFFUOCCWRXKSU-UHFFFAOYSA-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 = 1266 nM (pChEMBL 5.900000095367432)
Descriptors: MW 313.14, ALogP 2.67, HBA 5, HBD 0, PSA 61.19, QED 0.82
Compound (SMILES): CCOC(=O)c1csc(NC(=O)c2ccccc2)n1
InChIKey: APARLFOMPOBXSE-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 276.32, ALogP 2.57, HBA 5, HBD 1, PSA 68.29, QED 0.87
Compound (SMILES): CCc1ccc(/C=C2\Oc3ccc(C(=O)OC)cc3C2=O)cc1
InChIKey: FOCTVZGSELPJGR-YVLHZVERSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 308.33, ALogP 3.65, HBA 4, HBD 0, PSA 52.6, QED 0.64
Compound (SMILES): N#Cc1ccc(C(=O)Nc2nnc(-c3cccs3)o2)cc1
InChIKey: MLOVINPRMLPQGI-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 296.31, ALogP 2.92, HBA 6, HBD 1, PSA 91.81, QED 0.8
Compound (SMILES): COc1ccc(OCC(O)CNS(=O)(=O)c2cccc(Cl)c2)cc1
InChIKey: RVTFLHVYSAIFAP-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 371.84, ALogP 2.07, HBA 5, HBD 2, PSA 84.86, QED 0.74
Compound (SMILES): CS(=O)(=O)N(CC(=O)Nc1ccccc1Sc1ccccc1)C1CCCCC1
InChIKey: YYGFUMGUOAYFFZ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 418.58, ALogP 4.37, HBA 4, HBD 1, PSA 66.48, QED 0.73
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)N2CCN(c3c(C)cccc3C)CC2)c1
InChIKey: UZAWBHKUHFOFOG-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 390.51, ALogP 2.83, HBA 5, HBD 0, PSA 59.08, QED 0.79
Compound (SMILES): COc1cccc(CN(C)C(=O)c2ccc3nccnc3c2)c1
InChIKey: CMXGTPOILQZXDJ-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 307.35, ALogP 2.91, HBA 4, HBD 0, PSA 55.32, QED 0.74
Compound (SMILES): O=C1CN(C(=O)COC(=O)c2cccc(OCc3ccccc3)c2)c2ccccc2N1
InChIKey: KBVNFOTZBYVYFB-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 416.43, ALogP 3.41, HBA 5, HBD 1, PSA 84.94, QED 0.62
Compound (SMILES): CCN1CCN(C(=O)C[S+]([O-])Cc2nc(-c3ccc(OC)cc3)oc2C)CC1
InChIKey: DBMSXFXXYYCDRH-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 405.52, ALogP 2.07, HBA 6, HBD 0, PSA 81.87, QED 0.66
Compound (SMILES): COc1ccc(-c2cccc(C3CC=CC4C3C(=O)N(Cc3ccccc3)C4c3ccc(OC)c(Cl)c3)c2)cc1
InChIKey: ZVTWEUOPYVQOQR-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 550.1, ALogP 8.08, HBA 3, HBD 0, PSA 38.77, QED 0.22
Compound (SMILES): COc1cc(OC)cc(-c2nnc(S)n2-c2ccc3c(c2)OCO3)c1
InChIKey: BNXKFWYHLVUHFM-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 357.39, ALogP 2.97, HBA 8, HBD 1, PSA 67.63, QED 0.72
Compound (SMILES): CCOC(=O)c1c(C)oc2ccc(OCC(=O)N(CC)CC)cc12
InChIKey: NLSKKFQXOZXEMG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 333.38, ALogP 3.17, HBA 5, HBD 0, PSA 68.98, QED 0.73
Compound (SMILES): CCOc1ccc2nc(N=C(N)N=C(S)Nc3ccc(C)c(C)c3)nc(C)c2c1
InChIKey: PGNRDDCGVKWMST-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 408.53, ALogP 4.3, HBA 4, HBD 3, PSA 97.78, QED 0.34
Compound (SMILES): Cl.c1ccc2c(c1)oc1c(NCCCN3CCOCC3)ncnc12
InChIKey: IBCAABOLQOAMOU-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 312.37, ALogP 2.51, HBA 6, HBD 1, PSA 63.42, QED 0.73
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(NC(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)ccc1C
InChIKey: HNBURTSOFPGART-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 486.55, ALogP 2.67, HBA 7, HBD 2, PSA 145.67, QED 0.49
Compound (SMILES): CCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccccc2N2CCOCC2)cc1
InChIKey: DPONPIOYOBVPOK-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 481.57, ALogP 3.98, HBA 6, HBD 2, PSA 96.97, QED 0.51
Compound (SMILES): COc1cccc(OC)c1C(=O)NC(=S)Nc1ccc2c(c1)Cc1ccccc1-2
InChIKey: CLQSEKOUTLWUFL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 404.49, ALogP 4.4, HBA 4, HBD 2, PSA 59.59, QED 0.49
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(NC(=O)c4cccc5[nH]ccc45)c3)cc2C(F)(F)F)CC1
InChIKey: PURXNLRDNBGWES-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: HSF-1 induced GFP reporter and Doxycycline induced RFP reporter Measured in Cell-Based System Using Plate Reader - 2038-03_Inhibitor_DoseNoFile_CherryPick_Internal-Standard_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2118]
Measurement: AC50 = 92820 nM (pChEMBL 4.03000020980835)
Descriptors: MW 563.62, ALogP 6.14, HBA 4, HBD 3, PSA 80.47, QED 0.25
Compound (SMILES): CCCN(CC1CC1)C(=O)CSc1nnc(-c2cc(-c3cccs3)nc3ccccc23)o1
InChIKey: MICMQOCHBMIYRC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 464.62, ALogP 5.75, HBA 7, HBD 0, PSA 72.12, QED 0.29
Compound (SMILES): Nc1ccc(C(=O)O)c(O)c1.Nc1ccc(C(=O)O)c(O)c1
InChIKey: XRUKSARUAXTNEA-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 153.14, ALogP 0.67, HBA 3, HBD 3, PSA 83.55, QED 0.52
Compound (SMILES): Oc1ccc2[nH]nnc2c1
InChIKey: UVSNFZAOYHOOJO-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 135.13, ALogP 0.66, HBA 3, HBD 2, PSA 61.8, QED 0.56
Compound (SMILES): Nc1cc2sc(-c3ccc(C(=O)O)cc3)nc2cc1Cl
InChIKey: MBSXRVKTJQALIC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 304.76, ALogP 3.9, HBA 4, HBD 2, PSA 76.21, QED 0.7
Compound (SMILES): CC(=O)Nc1c(O)nc(SCC(=O)Nc2sc3c(c2C#N)CCCCCC3)nc1O
InChIKey: ZQIASTCWNCBYAH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 447.54, ALogP 3.17, HBA 9, HBD 4, PSA 148.23, QED 0.4
Compound (SMILES): c1ccc2c(c1)Cn1nc(Cc3nc4c(s3)CCCC4)nc1-2
InChIKey: PWOAMQBRXPMQBT-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 308.41, ALogP 3.23, HBA 5, HBD 0, PSA 43.6, QED 0.57
Compound (SMILES): CCN(CC)c1ccc(/C=C(/C#N)C(=O)NCc2ccccc2)o1
InChIKey: OHYJLYCWDGWWRW-VBKFSLOCSA-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 323.4, ALogP 3.35, HBA 4, HBD 1, PSA 69.27, QED 0.63
Compound (SMILES): CCn1ncc(/C=C/C(=O)Nc2c(C)nn(Cc3ccc(Cl)cc3Cl)c2C)c1C
InChIKey: LDFMBRATPCNHEC-VQHVLOKHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 432.36, ALogP 5.03, HBA 5, HBD 1, PSA 64.74, QED 0.56
Compound (SMILES): CCSc1ccc(-c2nn(-c3ccccc3)cc2/C=C(/C#N)C(=O)NCCCOC)cc1
InChIKey: GTHXRXNHYDLIIA-SILNSSARSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 446.58, ALogP 4.71, HBA 6, HBD 1, PSA 79.94, QED 0.21
Compound (SMILES): Cc1cc(C)n(-c2ccc(Oc3ccccc3)c(S(=O)(=O)O)c2)n1
InChIKey: KOTWEQVEQLAXFH-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 344.39, ALogP 3.53, HBA 5, HBD 1, PSA 81.42, QED 0.73
Compound (SMILES): COc1ccccc1C(=O)O/N=C(\N)c1ccccc1Cl
InChIKey: AKUIGOLDJJSYBO-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 304.73, ALogP 2.83, HBA 4, HBD 1, PSA 73.91, QED 0.41
Compound (SMILES): CCOC(=O)c1cnc2ccc(F)cc2c1Nc1ccc2c(c1)OCCO2
InChIKey: DTNFSKHMARQAIF-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 368.36, ALogP 4.07, HBA 6, HBD 1, PSA 69.68, QED 0.7
Compound (SMILES): O=C(CCC1N=C2c3ccccc3N=C(SCc3ccc(Cl)cc3)N2C1=O)NCc1ccco1
InChIKey: SKAVCAKFTFEDJA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 492.99, ALogP 4.92, HBA 6, HBD 1, PSA 87.27, QED 0.51
Compound (SMILES): O=C(Cc1csc(Nc2nc(S)nc3ccccc23)n1)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: XDYBPMMBQCHQNA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 497.05, ALogP 4.66, HBA 8, HBD 2, PSA 74.25, QED 0.31
Compound (SMILES): O=C1/C(=C/c2ccccc2O)SC(=S)N1Cc1cccnc1
InChIKey: RHMTUKRMXLQTHZ-ZSOIEALJSA-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 = 7512.3 nM (pChEMBL 5.119999885559082)
Descriptors: MW 328.42, ALogP 3.19, HBA 5, HBD 1, PSA 53.43, QED 0.69