lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccccc1Cn1c(C)nc2ccccc21
InChIKey: YUAAKHMUHFDSQF-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 = 330.65 nM (pChEMBL 6.480000019073486)
Descriptors: MW 236.32, ALogP 3.7, HBA 2, HBD 0, PSA 17.82, QED 0.66
Compound (SMILES): COc1cc(NC(S)=NCc2cccnc2)cc(OC)c1OC
InChIKey: HRJVCHJURJIQNY-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 333.41, ALogP 3.01, HBA 5, HBD 2, PSA 64.97, QED 0.48
Compound (SMILES): CCOc1cc(CNc2ccc3c[nH]nc3c2)ccc1OC
InChIKey: IWYBBIVRTFTKFX-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 = 7370 nM (pChEMBL 5.130000114440918)
Descriptors: MW 297.36, ALogP 3.58, HBA 4, HBD 2, PSA 59.17, QED 0.73
Compound (SMILES): CCOC(=O)c1c(C)n(CCOC)c2ccc(O)cc12
InChIKey: PZFCREHIGJIJOD-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 277.32, ALogP 2.48, HBA 5, HBD 1, PSA 60.69, QED 0.85
Compound (SMILES): Oc1c(N=NC(S)=Nc2ccccc2F)c2ccccc2n1Cc1ccc(F)cc1
InChIKey: FBFWFJCHJCOIJV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 422.46, ALogP 6.37, HBA 4, HBD 2, PSA 62.24, QED 0.17
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2
InChIKey: UJWZNRKOHUOUPL-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 304.37, ALogP 2.44, HBA 3, HBD 1, PSA 66.48, QED 0.94
Compound (SMILES): CCOC(=O)CSc1nc(O)c2cnn(-c3ccc(C)cc3)c2n1
InChIKey: RRJAVHGGPRSCMG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 344.4, ALogP 2.48, HBA 8, HBD 1, PSA 90.13, QED 0.43
Compound (SMILES): COc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)S(C)(=O)=O
InChIKey: STLKJGMYLDZFOT-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 481.6, ALogP 2.27, HBA 6, HBD 1, PSA 113.09, QED 0.62
Compound (SMILES): O=C(c1cccc(Cl)c1)N1CCN(Cc2ccccc2F)CC1
InChIKey: UKGTYZAQCVLMAU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 332.81, ALogP 3.44, HBA 2, HBD 0, PSA 23.55, QED 0.86
Compound (SMILES): COc1ccc(C(=O)Nc2nc3ccccc3[nH]2)cc1
InChIKey: RZINPPBIIPUBKX-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 267.29, ALogP 2.82, HBA 3, HBD 2, PSA 67.01, QED 0.77
Compound (SMILES): Clc1ccc(-n2nnc(-c3cccnc3)n2)cc1Cl
InChIKey: GEECDESBZYOAFF-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 292.13, ALogP 3.03, HBA 5, HBD 0, PSA 56.49, QED 0.73
Compound (SMILES): Cc1ccc2cc3c(nc2c1)N(Cc1ccco1)CC3
InChIKey: IFRKLHPEWFRVON-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 264.33, ALogP 3.7, HBA 3, HBD 0, PSA 29.27, QED 0.71
Compound (SMILES): Cc1cc(C)c(-c2noc(C(=O)OC(C)(C)C)c2C(=O)OC(C)(C)C)c(C)c1
InChIKey: BVRUNVGNJWKGFA-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 11529 nM (pChEMBL 4.940000057220459)
Descriptors: MW 387.48, ALogP 5.18, HBA 6, HBD 0, PSA 78.63, QED 0.68
Compound (SMILES): Fc1cc(Br)ccc1N=C(S)NCCc1ccccc1
InChIKey: UMCPWWLZODVFJA-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 353.26, ALogP 4.34, HBA 1, HBD 2, PSA 24.39, QED 0.48
Compound (SMILES): COc1ccccc1N1CC(=O)C(c2nc(O)c3ccccc3n2)=C1N
InChIKey: NJALYGUGCOGFLT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 348.36, ALogP 2.06, HBA 7, HBD 2, PSA 101.57, QED 0.75
Compound (SMILES): O=C(Nc1ccc(CN2CCOCC2)cc1)c1cccc(-c2cc3ccccc3oc2=O)c1
InChIKey: UJDXCNHRTOVTLY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 440.5, ALogP 4.54, HBA 5, HBD 1, PSA 71.78, QED 0.46
Compound (SMILES): O=C1CC(=O)N(Cc2cccs2)C(=O)N1
InChIKey: JOYRVKKLDUQABX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 224.24, ALogP 0.72, HBA 4, HBD 1, PSA 66.48, QED 0.75
Compound (SMILES): Cc1ccccc1-c1cc(-c2ccccc2O)[nH]n1
InChIKey: JWOVFXQVDVLYKI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 250.3, ALogP 3.76, HBA 2, HBD 2, PSA 48.91, QED 0.73
Compound (SMILES): N#Cc1cn(CCOc2ccccc2F)c2ccccc12
InChIKey: IVOXOYGHPHAHHR-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 280.3, ALogP 3.73, HBA 3, HBD 0, PSA 37.95, QED 0.73
Compound (SMILES): Fc1cccc(NC(S)=Nc2ccc(Br)cc2)c1
InChIKey: XJVIOEANHWJIII-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 325.21, ALogP 4.62, HBA 1, HBD 2, PSA 24.39, QED 0.47
Compound (SMILES): CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
InChIKey: JQXXHWHPUNPDRT-GHGVGPBWSA-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 = 1581.1 nM (pChEMBL 5.800000190734863)
Descriptors: MW 822.95, ALogP 4.34, HBA 15, HBD 6, PSA 220.15, QED 0.11
Compound (SMILES): Nc1ccc(C(=O)n2c3ccccc3c3ccccc32)cc1
InChIKey: RDVKOJMUJGOOAB-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 286.33, ALogP 4.07, HBA 3, HBD 1, PSA 48.02, QED 0.54
Compound (SMILES): Cc1c(Br)c(=O)oc2c(C)c(O)ccc12
InChIKey: CUZVPTYKIQMJDT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 269.09, ALogP 2.88, HBA 3, HBD 1, PSA 50.44, QED 0.75
Compound (SMILES): O=C(/C=C/Nc1ccc(Nc2ccccc2)cc1)c1cccs1
InChIKey: DJCMGPPQPQFVRT-OUKQBFOZSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 320.42, ALogP 5.3, HBA 4, HBD 2, PSA 41.13, QED 0.48
Compound (SMILES): Cc1ccccc1S(=O)(=O)Cc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)o1
InChIKey: WMOLZPXMKUSZDK-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 458.97, ALogP 4.18, HBA 5, HBD 0, PSA 70.83, QED 0.57
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCC2C(=O)NCc2ccco2)cc1
InChIKey: MIKMHYPUYKKXBV-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 348.42, ALogP 2.06, HBA 4, HBD 1, PSA 79.62, QED 0.9
Compound (SMILES): CCc1c(C)sc(NC(=O)c2ccco2)c1C(=O)N1CCCCC1
InChIKey: DBIAHYROHIOCPR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 346.45, ALogP 4.09, HBA 4, HBD 1, PSA 62.55, QED 0.91
Compound (SMILES): CC(=O)Nc1ccc(OC(=O)c2ccc(Br)c([N+](=O)[O-])c2)cc1
InChIKey: ZZRMRUZEDCYQQJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 379.17, ALogP 3.53, HBA 5, HBD 1, PSA 98.54, QED 0.38
Compound (SMILES): Cc1cc(C(=O)CSc2nnc(-c3ccc4c(c3)OCO4)o2)c(C)n1-c1ccc(F)cc1
InChIKey: LUXPUAFVGMBTKK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 451.48, ALogP 4.99, HBA 8, HBD 0, PSA 79.38, QED 0.3
Compound (SMILES): CCOc1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2CCCN2CCOCC2)cc1OCC
InChIKey: XEQKUVJJGWHGED-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 492.57, ALogP 3.86, HBA 7, HBD 0, PSA 81.45, QED 0.45
Compound (SMILES): CCOc1ccc(S(=O)(=O)Nc2ccccn2)c2ccccc12
InChIKey: KKKXQGGAGVKPPV-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 328.39, ALogP 3.43, HBA 4, HBD 1, PSA 68.29, QED 0.78
Compound (SMILES): COc1ccc(Cc2nc(C(=O)Nc3ccc(OC)cc3)cs2)cc1
InChIKey: VZQZIUGZXUSKLW-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 354.43, ALogP 4, HBA 5, HBD 1, PSA 60.45, QED 0.73
Compound (SMILES): C=CCOc1ccc(-c2nnc(S)o2)cc1
InChIKey: CKZKWXWCFHTIMB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 234.28, ALogP 2.59, HBA 5, HBD 1, PSA 48.15, QED 0.65
Compound (SMILES): Cc1ccc(CS(=O)(=O)c2ncc(Cl)c(C(=O)Nc3nnc(C(C)C)s3)n2)cc1
InChIKey: VWDOEFIYQBBRAM-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 451.96, ALogP 3.64, HBA 8, HBD 1, PSA 114.8, QED 0.57
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(NS(C)(=O)=O)cc1
InChIKey: OVZMSASFTYVNQT-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 306.41, ALogP 1.13, HBA 4, HBD 2, PSA 92.34, QED 0.87
Compound (SMILES): CCOc1ccc(C2c3cc(OC)c(OC)cc3CC(=O)N2c2ccc(OC)cc2)cc1
InChIKey: LRIADFAHJSIJAO-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 433.5, ALogP 4.79, HBA 5, HBD 0, PSA 57.23, QED 0.54
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(C(=O)O)cc2)c(-c2ccccc2)o1
InChIKey: CEOBYFAOCVAIMT-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 321.33, ALogP 4.21, HBA 3, HBD 2, PSA 79.54, QED 0.75
Compound (SMILES): Cc1cccc(Nc2nn3c(=O)c4cc5c(cc4nc3s2)OCO5)c1
InChIKey: WCVGZALCFVHUDZ-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 352.38, ALogP 3.08, HBA 8, HBD 1, PSA 77.75, QED 0.6
Compound (SMILES): CCN1CCc2c(sc(N)c2C(N)=O)C1
InChIKey: MENCBRBFRQNLGM-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 225.32, ALogP 0.81, HBA 4, HBD 2, PSA 72.35, QED 0.78
Compound (SMILES): [N-]=[N+]=CC(=O)COC(=O)c1ccccc1
InChIKey: GMJMNKVTGUOZQW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 204.19, ALogP 0.71, HBA 3, HBD 0, PSA 79.77, QED 0.31
Compound (SMILES): O=C(CNc1ccc(Br)cc1)c1ccccc1
InChIKey: LPKCHKLRDTZTHS-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1966, AID2569]
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 290.16, ALogP 3.74, HBA 2, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): Cc1ccc(-c2cc3nn(-c4ccccc4)c(N)c3c(=O)o2)cc1
InChIKey: DXQJQYREKFDBNN-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 317.35, ALogP 3.54, HBA 5, HBD 1, PSA 74.05, QED 0.61
Compound (SMILES): O=C(/C=C/c1cccc([N+](=O)[O-])c1)NC(=S)Nc1ccc(CN2CCOCC2)cc1
InChIKey: JDZIERLOPXSINW-RMKNXTFCSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 426.5, ALogP 2.95, HBA 6, HBD 2, PSA 96.74, QED 0.32
Compound (SMILES): COP(=S)(OC)Oc1ccc(SC)c(C)c1
InChIKey: PNVJTZOFSHSLTO-UHFFFAOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 278.34, ALogP 3.61, HBA 5, HBD 0, PSA 27.69, QED 0.61
Compound (SMILES): CCOc1cccc(C(=O)Nc2nnc(-c3cccs3)s2)c1
InChIKey: KHEMGEZOIRUKFO-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 331.42, ALogP 3.92, HBA 6, HBD 1, PSA 64.11, QED 0.77
Compound (SMILES): Cn1c(=S)c2nc(SCCCc3ccccc3)[nH]c2n(C)c1=O
InChIKey: KGKBAVZYEBZEGC-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 346.48, ALogP 3.05, HBA 6, HBD 1, PSA 55.61, QED 0.44
Compound (SMILES): Cn1c2ccccc2c(=O)c2c(=O)n(C3CCCCC3)c(-c3cccs3)nc21
InChIKey: XDHZYRUJBAUNQU-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 391.5, ALogP 4.48, HBA 6, HBD 0, PSA 56.89, QED 0.47
Compound (SMILES): Cc1cc(C)cc(Oc2nc3c(C)cccn3c(=O)c2/C=C(\C#N)C(=O)NC2CCS(=O)(=O)C2)c1
InChIKey: VDKCNZDRYRIVDZ-LDADJPATSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 492.56, ALogP 2.62, HBA 8, HBD 1, PSA 130.63, QED 0.43
Compound (SMILES): CC(C)(C)C(=O)NC(Nc1cccc2cccnc12)C(Cl)(Cl)Cl
InChIKey: WVXWVLDNRMVICQ-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 374.7, ALogP 4.51, HBA 3, HBD 2, PSA 54.02, QED 0.61
Compound (SMILES): CC(=O)c1ccc(-n2nnnc2SCC(=O)Nc2cccc(NC(=O)c3ccco3)c2)cc1
InChIKey: PYJXQKMTKHWHCN-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 462.49, ALogP 3.44, HBA 9, HBD 2, PSA 132.01, QED 0.3
Compound (SMILES): N=C(NOC(=O)COc1ccc2ccccc2c1Br)c1ccccn1
InChIKey: ZSYCLUQOZFJIIU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 400.23, ALogP 3.45, HBA 5, HBD 2, PSA 84.3, QED 0.4
Compound (SMILES): Cc1coc(C)c1C(=O)CC1(O)C(=O)N(CCc2ccccc2)c2ccccc21
InChIKey: XGRYBDRIDFKQKK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 389.45, ALogP 3.95, HBA 4, HBD 1, PSA 70.75, QED 0.65
Compound (SMILES): O=C(CC1(O)C(=O)N(Cc2ccccc2)c2ccc(Br)cc21)c1ccccc1
InChIKey: KJQTWHXDZNGJHB-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 436.31, ALogP 4.46, HBA 3, HBD 1, PSA 57.61, QED 0.6
Compound (SMILES): CN(C)c1ccc(C(S)=NC2CCCCC2)cc1
InChIKey: BYHWNLONXJIXCV-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 262.42, ALogP 3.76, HBA 2, HBD 1, PSA 15.6, QED 0.5
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N(C)C)n(CC4CC4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: CROZHPCVDVVILK-RQFJBILSSA-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 543.64, ALogP 4.31, HBA 5, HBD 0, PSA 71.85, QED 0.42
Compound (SMILES): COc1cc(-c2nc(S(=O)(=O)c3ccc(Cl)cc3)c(N3CCOCC3)o2)cc(OC)c1OC
InChIKey: ZUWITVUSFLJSLM-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 494.95, ALogP 3.69, HBA 9, HBD 0, PSA 100.33, QED 0.49
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2cccc(F)c2)c(C)c1
InChIKey: VUMWILIVMLSSBN-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 300.38, ALogP 4.23, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): NC(=O)c1c(NC(=O)c2ccc(F)cc2)sc2c1CCC2
InChIKey: APSCBHPLIJURCC-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 304.35, ALogP 2.73, HBA 3, HBD 2, PSA 72.19, QED 0.91
Compound (SMILES): CCOC(=O)c1c(-n2c(C)cc(/C=C3\C(=O)NC(=O)N(C)C3=O)c2C)sc2c1CCCC2
InChIKey: OPNMUCMNGIQRPP-LFIBNONCSA-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 agonists of the Sphingosine 1-Phosphate Receptor 4 (S1P4). (Class of assay: confirmatory) [Related pubchem assays: 1509 (Primary screen.), 1523 (Confirmation screen in triplicates.)]
Measurement: EC50 > 49800 nM (pChEMBL 4.302999973297119)
Descriptors: MW 455.54, ALogP 3.3, HBA 7, HBD 1, PSA 97.71, QED 0.43
Compound (SMILES): CC(C)c1nc(N2CCOCC2)c(C#N)c2c1CCCC2
InChIKey: UVXVHAONKZMETH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 285.39, ALogP 2.79, HBA 4, HBD 0, PSA 49.15, QED 0.84
Compound (SMILES): O=C(c1c(Cl)nc2sccn12)N(C(=O)c1c(Cl)nc2sccn12)c1ccc(Cl)cn1
InChIKey: QIKABAMNVDMLJH-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 497.78, ALogP 4.95, HBA 9, HBD 0, PSA 84.87, QED 0.33
Compound (SMILES): O=C(Nc1ccc(Br)cn1)c1ccc([N+](=O)[O-])cc1Cl
InChIKey: QGAFOOGEFTVOMD-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 356.56, ALogP 3.66, HBA 4, HBD 1, PSA 85.13, QED 0.67
Compound (SMILES): Cc1cc(C)c2c(N)c(C(=O)Nc3ccc(C)c(C)c3)sc2n1
InChIKey: ZQPCHBOEODFGDI-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 325.44, ALogP 4.36, HBA 4, HBD 2, PSA 68.01, QED 0.74
Compound (SMILES): CCc1nn(CC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c(=O)c2cccn12
InChIKey: VFFMFJNKRJZKTK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 433.43, ALogP 2.43, HBA 6, HBD 0, PSA 62.85, QED 0.63
Compound (SMILES): COc1ccccc1CNC(=O)CSc1ccsc1[N+](=O)[O-]
InChIKey: IASQHNJMYXPWGR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 338.41, ALogP 3.07, HBA 6, HBD 1, PSA 81.47, QED 0.48
Compound (SMILES): CCOC(=O)c1c(NS(=O)(=O)c2cccc(OC)c2)sc2c1CCC2
InChIKey: GVHYICNIQUJBAX-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 381.48, ALogP 3.22, HBA 6, HBD 1, PSA 81.7, QED 0.78
Compound (SMILES): CC1=C(C(=O)OCC2CCCO2)C(c2ccccc2OC(C)C)C2=C(O)CC(c3ccco3)CC2=N1
InChIKey: OOUQFJJUJVRKSR-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 491.58, ALogP 5.99, HBA 7, HBD 1, PSA 90.49, QED 0.48
Compound (SMILES): CCCCCn1c(=O)[nH]c2cc(C(=O)O)ccc2c1=O
InChIKey: RYNCBJQCAPVYLQ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 276.29, ALogP 1.58, HBA 4, HBD 2, PSA 92.16, QED 0.81
Compound (SMILES): CCCc1nc2ccc(NC(C)=O)cc2c(=O)n1Cc1ccc(Cl)cc1
InChIKey: CISYBIDQEZDFMJ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 369.85, ALogP 4.01, HBA 4, HBD 1, PSA 63.99, QED 0.74
Compound (SMILES): CC(C)c1nc(S)c2ccccc2n1
InChIKey: JQFZNBGEAOFSEC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 204.3, ALogP 3.04, HBA 3, HBD 1, PSA 25.78, QED 0.57
Compound (SMILES): CCN1C(=O)/C(=C/c2cccs2)N(C)C1=S
InChIKey: KZIGQBWZVVVPPZ-CLFYSBASSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 252.36, ALogP 2.17, HBA 3, HBD 0, PSA 23.55, QED 0.6
Compound (SMILES): CC(C)CC(C(=O)NCC1CCCO1)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1ccccc1F
InChIKey: UNMBATLIHFYRCH-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 512.56, ALogP 3.36, HBA 7, HBD 1, PSA 102.24, QED 0.45
Compound (SMILES): COc1ccc(-c2nc(C#N)c(N3CCC(C(N)=O)CC3)o2)cc1OC
InChIKey: ZKCHZVWMIYOBRE-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 356.38, ALogP 1.93, HBA 7, HBD 1, PSA 114.61, QED 0.87
Compound (SMILES): COc1ccc(/C=C2/SC(c3ccc(C)cc3)=NC2=O)cc1OC
InChIKey: OEZWNIKWUNZGGV-GZTJUZNOSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 339.42, ALogP 4.07, HBA 4, HBD 0, PSA 47.89, QED 0.79
Compound (SMILES): Cc1ccc(NC(=O)c2cc3nc(C)cc(C)n3n2)cc1
InChIKey: CEOCFEDVQRWVAI-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 280.33, ALogP 2.91, HBA 4, HBD 1, PSA 59.29, QED 0.78
Compound (SMILES): C=CCn1c(C)cc(C(=O)COC(=O)c2ccc3c(c2)NC(=O)CS3)c1C
InChIKey: ZWUGFELSWRXVTP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 384.46, ALogP 3.37, HBA 6, HBD 1, PSA 77.4, QED 0.47
Compound (SMILES): C=CCSc1nnc(NC(=O)CSc2nc3ccccc3[nH]2)s1
InChIKey: YMJLUUJRVZAKHF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 363.49, ALogP 3.42, HBA 7, HBD 2, PSA 83.56, QED 0.38
Compound (SMILES): CC(C)c1c(O)ccc2c1CCC1[C@@](C)(CO)CCC[C@@]21C
InChIKey: NFEAIVZJRVEKFD-GQXIWKRZSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 302.46, ALogP 4.52, HBA 2, HBD 2, PSA 40.46, QED 0.84
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)ON2C(=O)c3ccccc3C2=O)c1
InChIKey: ZNJYKWXQBAFTQM-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 331.35, ALogP 2.22, HBA 5, HBD 0, PSA 80.75, QED 0.81
Compound (SMILES): COC(=O)c1ccccc1NC(=O)C(C)Oc1ccccc1
InChIKey: QWOFJIDOYRMXER-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 299.33, ALogP 2.88, HBA 4, HBD 1, PSA 64.63, QED 0.86
Compound (SMILES): Cc1ccc(-n2c(C)c3c(C)nnc(C)c3c2C)cc1C
InChIKey: JVDMFNQDRKCPDC-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 279.39, ALogP 4.27, HBA 3, HBD 0, PSA 30.71, QED 0.67
Compound (SMILES): CCCn1c(CCC(=O)O)ccc1-c1cccs1
InChIKey: NAKMGQAMBKUJMC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 263.36, ALogP 3.64, HBA 3, HBD 1, PSA 42.23, QED 0.86
Compound (SMILES): O=C(CSc1nnc(-c2ccncc2)n1Cc1ccco1)OC1CCCCC1
InChIKey: XPSXRXAKIKKDNB-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 398.49, ALogP 3.95, HBA 8, HBD 0, PSA 83.04, QED 0.44
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(O)cc1O
InChIKey: OKXVTYXMGOFJFT-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 382.46, ALogP 4.5, HBA 5, HBD 2, PSA 83.83, QED 0.75
Compound (SMILES): Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)NCc1ccco1
InChIKey: NQWOPGSQUFRKKK-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 345.4, ALogP 3.23, HBA 5, HBD 1, PSA 60.06, QED 0.7
Compound (SMILES): COc1ccc(CN(C2CCCC2)S(=O)(=O)c2ccc(-n3cnnn3)cc2)cc1OC
InChIKey: URJKUCXXOIRRKM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 443.53, ALogP 2.81, HBA 8, HBD 0, PSA 99.44, QED 0.53
Compound (SMILES): O=C(Nc1ccc(Cl)cn1)c1ccc(Oc2ccccc2)cc1
InChIKey: KDEFOWSYDNVYSK-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 3220 nM (pChEMBL 5.489999771118164)
Descriptors: MW 324.77, ALogP 4.78, HBA 3, HBD 1, PSA 51.22, QED 0.75
Compound (SMILES): CCCOc1ccc(-c2cnc(SCC(N)=O)nc2N)cc1
InChIKey: KHXRXDNVDTZHOG-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 318.4, ALogP 2.09, HBA 6, HBD 2, PSA 104.12, QED 0.6
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)CSc2nc3ccccc3n2C)c1C
InChIKey: SHNVBAVONAFVSS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 341.44, ALogP 3.7, HBA 5, HBD 1, PSA 67.75, QED 0.57