lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Br.COc1ccc(C2CC(c3cccs3)=NN2c2nc(-c3ccccc3)cs2)cc1OC
InChIKey: FJEQKTAGFVOXAX-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 447.59, ALogP 6.24, HBA 7, HBD 0, PSA 46.95, QED 0.35
Compound (SMILES): Cc1cc2cc(C=C(C#N)C#N)c(Cl)nc2cc1C
InChIKey: LLFRPPQLQABWDF-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 267.72, ALogP 3.94, HBA 3, HBD 0, PSA 60.47, QED 0.58
Compound (SMILES): CC(=O)Nc1ccc(Nc2cc(C)nc3c(-c4ccccc4)c(C)nn23)cc1
InChIKey: VVPHVUDOLGVQNJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 371.44, ALogP 4.72, HBA 5, HBD 2, PSA 71.32, QED 0.54
Compound (SMILES): COc1ccc(-c2oc3ncnc(NCCN4CCOCC4)c3c2-c2ccc(OC)cc2)cc1
InChIKey: YTFHOQCLPTVREJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 460.53, ALogP 4.32, HBA 8, HBD 1, PSA 81.88, QED 0.42
Compound (SMILES): COc1ccc(-c2cc(N)n(S(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)n2)cc1OC
InChIKey: PHKZOYOYFRWNDT-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 449.36, ALogP 3.08, HBA 7, HBD 1, PSA 96.44, QED 0.37
Compound (SMILES): Cc1ccccc1NC(=O)CN1C(=O)N/C(=C\c2cccn2-c2cccc(C(=O)O)c2)C1=O
InChIKey: ACUWQONVBQJTOB-MOSHPQCFSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 444.45, ALogP 3.02, HBA 5, HBD 3, PSA 120.74, QED 0.4
Compound (SMILES): Cc1sc(NC(=O)c2ccco2)nc1-c1ccc2c(c1)CC(C)N2C(=O)C1CC1
InChIKey: LIKLXSXTRFGUKL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 407.5, ALogP 4.65, HBA 5, HBD 1, PSA 75.44, QED 0.68
Compound (SMILES): c1ccc2c(-c3c[nH]c4ccccc34)c3ccccc3nc2c1
InChIKey: GDVZXLBQMLKZDB-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 = 18869.9 nM (pChEMBL 4.71999979019165)
Descriptors: MW 294.36, ALogP 5.54, HBA 1, HBD 1, PSA 28.68, QED 0.4
Compound (SMILES): CCOc1cccc(CNc2ccc(O)cc2)c1OCc1ccc(Cl)cc1Cl
InChIKey: DCOWMEBLEIGSFX-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 = 12559.4 nM (pChEMBL 4.900000095367432)
Descriptors: MW 418.32, ALogP 6.29, HBA 4, HBD 2, PSA 50.72, QED 0.42
Compound (SMILES): O=C(O)CC/C(=C\c1cccc(NC(=O)c2ccccc2Cl)c1)c1nc2ccccc2s1
InChIKey: IKRFYXITZMEOMH-SAPNQHFASA-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 462.96, ALogP 6.61, HBA 4, HBD 2, PSA 79.29, QED 0.32
Compound (SMILES): Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2ccccc2-c2ccccc2)ccc1Cl
InChIKey: JAXOJMNNMNTKDZ-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 476.99, ALogP 6.37, HBA 3, HBD 2, PSA 75.27, QED 0.34
Compound (SMILES): Cc1cccn2cc(-c3c[nH]c4ccccc34)nc12
InChIKey: LCKFGODNUWTNDK-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 247.3, ALogP 3.79, HBA 2, HBD 1, PSA 33.09, QED 0.55
Compound (SMILES): Cc1ccc(-c2nc(COC(=O)c3c(C)noc3C)cs2)cc1
InChIKey: OUJLSDNZAZTXLI-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 328.39, ALogP 4.08, HBA 6, HBD 0, PSA 65.22, QED 0.68
Compound (SMILES): O=S(=O)(Nc1ccc2c(c1)nc1n2CCN(Cc2ccccc2)C1)c1ccc(Cl)cc1
InChIKey: JTSUTLMLCQJGTB-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 452.97, ALogP 4.51, HBA 5, HBD 1, PSA 67.23, QED 0.48
Compound (SMILES): CCCC(c1nnnn1C(C)(C)CC)N(Cc1ccco1)Cc1cc2ccc(OC)cc2nc1O
InChIKey: MYLUDHMSFZETLX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 478.6, ALogP 5.22, HBA 9, HBD 1, PSA 102.33, QED 0.31
Compound (SMILES): CCc1ccc(-n2cccc2/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)cc1
InChIKey: MMGDGLARAHHBQA-GQECEEOXSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of the uHTS fluorescent assay for identification of inhibitors of ATG4B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 427.51, ALogP 2.66, HBA 7, HBD 1, PSA 107.95, QED 0.6
Compound (SMILES): CCOC(=O)c1c(NC(=O)CN2CCOCC2)sc2c1CCCC2
InChIKey: MHZCSURQWKGTCL-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 352.46, ALogP 2.07, HBA 6, HBD 1, PSA 67.87, QED 0.82
Compound (SMILES): CCNc1ccc(C(=O)O)cc1N
InChIKey: MHEGZWSPTDRZIS-UHFFFAOYSA-N
Target: Plectin (SINGLE PROTEIN), Homo sapiens
UniProt: Q15149
Assay: PUBCHEM_BIOASSAY: uHTS identification of small molecule antagonists of the binding of Siah-1 and a peptide ligand via a fluorescence polarization assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1826, AID2127, AID2141]
Measurement: IC50 = 61978.35 nM (pChEMBL 4.210000038146973)
Descriptors: MW 180.21, ALogP 1.4, HBA 3, HBD 3, PSA 75.35, QED 0.61
Compound (SMILES): Cn1cc([N+](=O)[O-])c(C(=O)Nc2ccc3c(c2)OCCO3)n1
InChIKey: RJRJXYMYBXKXAB-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 304.26, ALogP 1.35, HBA 7, HBD 1, PSA 108.52, QED 0.68
Compound (SMILES): CCS(=O)(=O)c1ccc(OC)c(N=Nc2ccc(O)c3ncccc23)c1
InChIKey: FGANNBMGTBZWGA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 371.42, ALogP 4.16, HBA 7, HBD 1, PSA 101.21, QED 0.68
Compound (SMILES): CC(C)(C)C(=O)Nc1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: TWBLPCISEHITTR-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 330.41, ALogP 4.73, HBA 4, HBD 1, PSA 72.24, QED 0.65
Compound (SMILES): NC(=O)C1CCN(CCC(=O)Nc2ccc(Br)cc2)CC1
InChIKey: IKFTYZFLZWVADA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 354.25, ALogP 1.98, HBA 3, HBD 2, PSA 75.43, QED 0.85
Compound (SMILES): Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)CCC(=O)N3CCOCC3)ccc21
InChIKey: VGIFQVICNZJMLN-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 395.44, ALogP -0.74, HBA 8, HBD 0, PSA 107.68, QED 0.63
Compound (SMILES): COc1ccc(-c2cc(-c3cccs3)nc(OC)c2C#N)cc1OC
InChIKey: QDYVCORVEHEEFA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 352.42, ALogP 4.37, HBA 6, HBD 0, PSA 64.37, QED 0.68
Compound (SMILES): CC1=CC(=O)C=C(C)C1=NOc1ccccc1[N+](=O)[O-]
InChIKey: ZHJNHXLMUDUZBR-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 272.26, ALogP 2.8, HBA 5, HBD 0, PSA 81.8, QED 0.48
Compound (SMILES): Cc1oc2c(CN3CCCC3)c(O)ccc2c(=O)c1-c1ccc(Br)cc1
InChIKey: GRMNPIMXTDZORK-UHFFFAOYSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: PubChem BioAssay. Fluorescence Intensity-based biochemical primary high throughput dose response assay to identify activators of kallikrein-7 (K7) zymogen.   (Class of assay: confirmatory) 
Measurement: EC50 > 69498 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 414.3, ALogP 4.83, HBA 4, HBD 1, PSA 53.68, QED 0.67
Compound (SMILES): O=C(NNC1=C(C(=O)C(F)(F)F)CCC1)c1ccc(Cl)cc1
InChIKey: KWYQMJJMKCEKEE-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 332.71, ALogP 3.14, HBA 3, HBD 2, PSA 58.2, QED 0.83
Compound (SMILES): Cc1ccc(NC(S)=Nc2cccc(-c3nnc(S)o3)c2)cc1
InChIKey: BXXNTWSGWJSPJC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 342.45, ALogP 4.36, HBA 5, HBD 3, PSA 63.31, QED 0.38
Compound (SMILES): O=C(C1=C(N2CCCC2)CCc2ccccc21)c1ccc(Br)cc1
InChIKey: FFCQOFCUUWRAPU-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 7861 nM (pChEMBL 5.110000133514404)
Descriptors: MW 382.3, ALogP 5.09, HBA 2, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): COc1ccc(-c2oc(NC(=O)CCl)c(C#N)c2-c2ccc(OC)cc2)cc1
InChIKey: QHRBLPZVDAWMNS-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 396.83, ALogP 4.68, HBA 5, HBD 1, PSA 84.49, QED 0.61
Compound (SMILES): Cc1n[nH]c(O)c1C(c1ccc(-c2ccc(Cl)cc2Cl)o1)c1c(C)n[nH]c1O
InChIKey: YSOIASSDULPARY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 419.27, ALogP 4.91, HBA 5, HBD 4, PSA 110.96, QED 0.38
Compound (SMILES): CN1CCN(C2=Cc3cc(Cl)ccc3Sc3cc(F)ccc32)CC1.CS(=O)(=O)O
InChIKey: NCRDWAQSUUCYPO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 360.89, ALogP 4.69, HBA 3, HBD 0, PSA 6.48, QED 0.73
Compound (SMILES): Cc1ccc(NC2=C(NC(=O)c3ccccc3)C(=O)c3ccccc3C2=O)cc1Cl
InChIKey: ZABGJWMVDAAMRY-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 416.86, ALogP 4.78, HBA 4, HBD 2, PSA 75.27, QED 0.64
Compound (SMILES): O=C(COc1ccc(Cl)cc1)Nc1nc(-c2cccs2)cs1
InChIKey: OATIXWRBDVEKIH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 350.85, ALogP 4.54, HBA 5, HBD 1, PSA 51.22, QED 0.73
Compound (SMILES): c1ccc(CSc2ccc(-c3ccco3)nn2)cc1
InChIKey: LPZMKTPBRVFLKM-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 268.34, ALogP 4.03, HBA 4, HBD 0, PSA 38.92, QED 0.67
Compound (SMILES): CC1CCCCN1CC(=O)Nc1ccc(N2CCCCCC2)cc1.O=C(O)C(=O)O
InChIKey: XEGPSVDHBINUPK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 329.49, ALogP 3.88, HBA 3, HBD 1, PSA 35.58, QED 0.91
Compound (SMILES): CCOc1c(O)ccc(/C=C2\SC(=S)NC2=O)c1[N+](=O)[O-]
InChIKey: JHIXMNZIIKALPE-YVMONPNESA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 326.36, ALogP 2.19, HBA 7, HBD 2, PSA 101.7, QED 0.38
Compound (SMILES): COc1ccccc1NC(=O)c1cc2n(n1)C(C(F)(F)F)CC(c1ccc3c(c1)OCO3)N2
InChIKey: KJJZKWOUHLHRIM-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 460.41, ALogP 4.53, HBA 7, HBD 2, PSA 86.64, QED 0.6
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C(=O)CN2C(=O)NC(C)(c3ccc(C)cc3)C2=O)c1C
InChIKey: MGGMBJYPQPWYMJ-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 411.46, ALogP 2.77, HBA 5, HBD 2, PSA 108.57, QED 0.43
Compound (SMILES): CCn1nccc1C(=O)Nc1cc(Cl)cc(Cl)c1
InChIKey: MIMCMLGFISWKHM-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 284.15, ALogP 3.46, HBA 3, HBD 1, PSA 46.92, QED 0.94
Compound (SMILES): CCOc1ccc2c(c1)C(c1ccc(C)cc1)=NNC(c1ccc(C)cc1)=N2
InChIKey: DSIJIWPKYALVPW-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 369.47, ALogP 5.14, HBA 4, HBD 1, PSA 45.98, QED 0.69
Compound (SMILES): CC(C)(C)NC(=O)CSc1nc2ccc(NC(=O)CSc3nnnn3Cc3ccccc3)cc2s1
InChIKey: XODUKRKAPISTBG-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 527.7, ALogP 4.07, HBA 10, HBD 2, PSA 114.69, QED 0.31
Compound (SMILES): CC(=O)c1ccc(NC(S)=Nc2ccc(Br)c(Cl)c2)cc1
InChIKey: PLFRNOOMLFOLHF-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 383.7, ALogP 5.33, HBA 2, HBD 2, PSA 41.46, QED 0.33
Compound (SMILES): CCOC(=O)N1CCN(C(=O)Nc2sc3nc4n(c(=O)c3c2C)CCC(C)CC4)CC1
InChIKey: XBHQVTSPEFNYKC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 447.56, ALogP 3.04, HBA 7, HBD 1, PSA 96.77, QED 0.76
Compound (SMILES): O=C(CC(O)c1cccn(-c2ccccc2)c1=S)c1ccccc1O
InChIKey: JVHKPZVXOGAMKH-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 351.43, ALogP 4.22, HBA 5, HBD 2, PSA 62.46, QED 0.53
Compound (SMILES): O=[N+]([O-])c1ccc(Oc2ccc(F)cc2)c2ccncc12
InChIKey: FTDTXPDVUDNVQV-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 284.25, ALogP 4.07, HBA 4, HBD 0, PSA 65.26, QED 0.54
Compound (SMILES): O=C(NNc1nc(-c2ccc(F)cc2)cs1)c1ccccc1
InChIKey: HXIHZEQKVTVRKS-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 313.36, ALogP 3.71, HBA 4, HBD 2, PSA 54.02, QED 0.72
Compound (SMILES): O=C(c1cc(-c2cccs2)on1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: QXJOXLIOUDNDFH-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 429.55, ALogP 4.95, HBA 5, HBD 0, PSA 49.58, QED 0.45
Compound (SMILES): O=C(NCc1ccco1)C(c1cccs1)N(Cc1ccccc1)C(=O)Cn1nnc2ccccc21
InChIKey: HBRBSDLKZSUAFA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 485.57, ALogP 4.17, HBA 7, HBD 1, PSA 93.26, QED 0.34
Compound (SMILES): c1csc(-c2nn3c(Cn4cnc5ccccc54)nnc3s2)c1
InChIKey: ODHBWJRKMYXMQZ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 338.42, ALogP 3.31, HBA 8, HBD 0, PSA 60.9, QED 0.51
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCCCO2)c1ccc2ccccc2c1O
InChIKey: APPUXYDNPBTPBZ-UXBLZVDNSA-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 346.38, ALogP 4.6, HBA 4, HBD 1, PSA 55.76, QED 0.56
Compound (SMILES): COc1ccc(C2=NCC(CBr)S2)cc1
InChIKey: HBOKCXDFZREDOY-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 286.19, ALogP 2.95, HBA 3, HBD 0, PSA 21.59, QED 0.8
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCC(c1ccc(F)cc1)c1ccco1
InChIKey: ZCUIAOVCAOGBLQ-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 349.36, ALogP 4.24, HBA 3, HBD 0, PSA 50.52, QED 0.65
Compound (SMILES): Cc1noc(/C=C/c2ccco2)c1S(=O)(=O)N1CCC(C(=O)N2CCc3ccccc3C2)CC1
InChIKey: RKJUPLSYCVWCTB-CMDGGOBGSA-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 481.57, ALogP 3.73, HBA 6, HBD 0, PSA 96.86, QED 0.55
Compound (SMILES): CCCCCCCCC[n+]1cccc2c3ccccc3ccc21.[Br-]
InChIKey: BTIYBCHEQNRAOS-UHFFFAOYSA-M
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibitors of Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 1663 (Primary HTS), 1678 (Summary of Project)]
Measurement: EC50 = 67866 nM (pChEMBL 4.170000076293945)
Descriptors: MW 306.47, ALogP 6.03, HBA 0, HBD 0, PSA 3.88, QED 0.27
Compound (SMILES): C=CCN1C(=O)N/C(=C/c2ccc(N3CCOCC3)o2)C1=O
InChIKey: XDRDNDMOTYPHNN-ZRDIBKRKSA-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 303.32, ALogP 1.19, HBA 5, HBD 1, PSA 75.02, QED 0.51
Compound (SMILES): COc1cc(C2C(C#N)=C(N)Oc3c2ccc2ccccc32)ccc1OCC(=O)Nc1cccc(C)c1
InChIKey: GSOYEJOYIPBJIB-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 35210.5 nM (pChEMBL 4.449999809265137)
Descriptors: MW 491.55, ALogP 5.39, HBA 6, HBD 2, PSA 106.6, QED 0.37
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(NC(=O)C(C)(C)C)cn2)c1
InChIKey: XRSQBYGREWULDP-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 327.38, ALogP 3.33, HBA 4, HBD 2, PSA 80.32, QED 0.9
Compound (SMILES): Cc1csc(SCc2nnc(-c3ccccc3Br)o2)n1
InChIKey: SCKHFNRXFJBFOR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 368.28, ALogP 4.56, HBA 6, HBD 0, PSA 51.81, QED 0.63
Compound (SMILES): COC(=O)c1ccc(-c2ccc(C(c3c(C)n[nH]c3O)c3c(C)n[nH]c3O)o2)cc1
InChIKey: PBHGPBFYTOSLSJ-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 408.41, ALogP 3.39, HBA 7, HBD 4, PSA 137.26, QED 0.37
Compound (SMILES): OC1=C2C(=Nc3nn(-c4ccccc4)c(O)c3C2c2ccc3c(c2)OCO3)CCC1
InChIKey: WIADSOZIOIEWLV-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 40900 nM (pChEMBL 4.389999866485596)
Descriptors: MW 401.42, ALogP 4.52, HBA 7, HBD 2, PSA 89.1, QED 0.66
Compound (SMILES): O=C(CCCSc1ccccc1)Nc1nc(-c2ccco2)c(-c2ccco2)s1
InChIKey: COJVIAYNALTYEO-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for inhibitors of the Hepatitis C Virus non-structural protein 3 helicase (NS3). (Class of assay: confirmatory) [Related pubchem assays: 1830 (Summary AID.), 1800 (Primary screen (NS3 inhibitors).), 1943 (Confirmation screen (NS3 inhibitors).)]
Measurement: IC50 = 5615 nM (pChEMBL 5.25)
Descriptors: MW 410.52, ALogP 6.17, HBA 6, HBD 1, PSA 68.27, QED 0.28
Compound (SMILES): Cc1ccc(C(=O)Cn2cc(-c3ccc(C)cc3)[n+]3c2CCCCC3)cc1.[Br-]
InChIKey: ANJFSNNPLUNHIK-UHFFFAOYSA-M
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 3628 nM (pChEMBL 5.440000057220459)
Descriptors: MW 359.49, ALogP 4.67, HBA 2, HBD 0, PSA 25.88, QED 0.49
Compound (SMILES): CCOC(=O)C1CCN(c2ncnc3c2cnn3-c2ccc(OC)cc2)CC1
InChIKey: WWLPSQRXWYLVAI-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 381.44, ALogP 2.6, HBA 8, HBD 0, PSA 82.37, QED 0.63
Compound (SMILES): CCc1sc(/C=C(/C#N)C(N)=S)cc1[N+](=O)[O-]
InChIKey: FLICSFLKDCECGU-UTCJRWHESA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 267.33, ALogP 2.41, HBA 5, HBD 1, PSA 92.95, QED 0.3
Compound (SMILES): O=c1c2cc(Cl)ccc2nc(-c2ccc([N+](=O)[O-])cc2)n1O
InChIKey: NXWSVJJVNIFUPP-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 317.69, ALogP 2.86, HBA 6, HBD 1, PSA 98.26, QED 0.44
Compound (SMILES): CC1(C)CC(/C=C/c2ccccc2)=Nc2ccccc2N1
InChIKey: LPYBZGHTHOZEDU-OUKQBFOZSA-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 276.38, ALogP 5.07, HBA 2, HBD 1, PSA 24.39, QED 0.81
Compound (SMILES): O=C(Nc1nnc(-c2ccc(Cl)cc2)o1)c1nc2ccccc2s1
InChIKey: UXZRTYHETXEXGZ-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 356.79, ALogP 4.25, HBA 6, HBD 1, PSA 80.91, QED 0.59
Compound (SMILES): Cc1ccccc1N1C(=O)NC(=O)/C(=C/Nc2ccc(N(C)C)cc2)C1=O
InChIKey: SGCDLXXXDQWJEQ-VBKFSLOCSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 364.41, ALogP 2.64, HBA 5, HBD 2, PSA 81.75, QED 0.64
Compound (SMILES): COc1cc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)s2)cc(OC)c1
InChIKey: UTRKCNTUGGZRDV-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 452.94, ALogP 4.47, HBA 6, HBD 2, PSA 93.73, QED 0.55
Compound (SMILES): Nc1cc(C(=O)O)ccc1Nc1ccccc1
InChIKey: SOSRJZNYVRVFOH-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 228.25, ALogP 2.71, HBA 3, HBD 3, PSA 75.35, QED 0.71
Compound (SMILES): COC(=O)CNC(=O)COC(=O)c1cc(Cl)cc(Cl)c1N
InChIKey: NJLKETVAVDGRNE-UHFFFAOYSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: PubChem BioAssay. Fluorescence Intensity-based biochemical primary high throughput dose response assay to identify activators of kallikrein-7 (K7) zymogen.   (Class of assay: confirmatory) 
Measurement: EC50 > 69491 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 335.14, ALogP 1.02, HBA 6, HBD 2, PSA 107.72, QED 0.61
Compound (SMILES): Cc1ccc(N/C=C(/C(=O)c2cccs2)C(=O)C(F)(F)F)cc1
InChIKey: ZWUIXYWYOXPDMQ-XFXZXTDPSA-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 339.34, ALogP 4.37, HBA 4, HBD 1, PSA 46.17, QED 0.38
Compound (SMILES): Cc1cc2nnc(SCC(=O)Nc3cc(S(=O)(=O)N4CCOCC4)ccc3Cl)n2c2ccccc12
InChIKey: KGDNXWDUUPVAOD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 532.05, ALogP 3.6, HBA 8, HBD 1, PSA 105.9, QED 0.38
Compound (SMILES): Cc1csc2c(N3CCN(C(=O)Nc4ccc(Cl)c(Cl)c4)CC3)ncnc12
InChIKey: QLSJUHRQBOMTKV-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  1884 nM (pChEMBL 5.724999904632568)
Descriptors: MW 422.34, ALogP 4.66, HBA 5, HBD 1, PSA 61.36, QED 0.65
Compound (SMILES): CCCN(CC(=O)Nc1ccccc1C)C(=O)CCl
InChIKey: IOXPLAHNJGONKH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 282.77, ALogP 2.41, HBA 2, HBD 1, PSA 49.41, QED 0.81
Compound (SMILES): COc1ccc(-c2nnn(Cc3nc(N)nc(N4CCCCC4)n3)n2)cc1
InChIKey: FVWWBLWLYKCAJQ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 367.42, ALogP 1.15, HBA 10, HBD 1, PSA 120.76, QED 0.71
Compound (SMILES): CN1CCN(C2=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)CC1
InChIKey: RMPULVLSYIHHQO-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Orthogonal Assay: MALME3 CTG Assay Measured in Cell-Based System Using Plate Reader - 2084-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 11219 nM (pChEMBL 4.949999809265137)
Descriptors: MW 411.48, ALogP 1.5, HBA 6, HBD 1, PSA 86.79, QED 0.82
Compound (SMILES): Cc1ccc(C(C)C)c(OCc2n[n+](CC(=O)c3ccc(Cl)cc3)c3n2CCCCC3)c1.[Br-]
InChIKey: ALBJHCHDGVYHOF-UHFFFAOYSA-M
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 453.01, ALogP 5.44, HBA 4, HBD 0, PSA 48, QED 0.35
Compound (SMILES): CCC(C)Cn1c([O-])cc2nn(-c3nc4ccccc4s3)c(=O)c-2c1C.[Na+]
InChIKey: VVRHBYGEXMILAT-UHFFFAOYSA-M
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 368.46, ALogP 3.81, HBA 7, HBD 1, PSA 72.94, QED 0.59
Compound (SMILES): COc1ccccc1-n1nnnc1S(=O)(=O)Cc1ccc(Cl)cc1
InChIKey: YOKQHLSKHXTHKY-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 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 364.81, ALogP 2.3, HBA 7, HBD 0, PSA 86.97, QED 0.69
Compound (SMILES): O=C(O)CCn1cc(C=C2C(=O)NC(=S)NC2=O)c(-c2cccc(Br)c2)n1
InChIKey: OFWJRKOYACGVQC-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 2394.22 nM (pChEMBL 5.619999885559082)
Descriptors: MW 449.29, ALogP 1.7, HBA 6, HBD 3, PSA 113.32, QED 0.36
Compound (SMILES): O=C1NN(c2ccccc2)C(=O)/C1=C/c1ccc(Sc2cccc3ccccc23)o1
InChIKey: CEPJKFDAQFVSJZ-HMMYKYKNSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS hits for ATG4B inhibitors in a Phospholipase A2 assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 8080 nM (pChEMBL 5.090000152587891)
Descriptors: MW 412.47, ALogP 5.05, HBA 4, HBD 1, PSA 62.55, QED 0.38
Compound (SMILES): O=C(Cc1cccs1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIKey: HZCJPWVLCMLMKF-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 374.45, ALogP 2.52, HBA 6, HBD 2, PSA 101.05, QED 0.69
Compound (SMILES): Cl.Nc1cc(Cl)ccc1Oc1ccc(Cl)cc1
InChIKey: BYVKKIVAXSTEHI-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 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 254.12, ALogP 4.37, HBA 2, HBD 1, PSA 35.25, QED 0.81
Compound (SMILES): O=C(/C=C/c1ccccc1)c1ccc2c(c1)OCCCCO2
InChIKey: ODJXPHWGRAPWOE-CSKARUKUSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 294.35, ALogP 4.13, HBA 3, HBD 0, PSA 35.53, QED 0.63
Compound (SMILES): COC(=O)c1oc2ccc(Br)cc2c1NC(=O)c1ccccc1
InChIKey: HLAVQVUESAMUEE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 374.19, ALogP 4.23, HBA 4, HBD 1, PSA 68.54, QED 0.7
Compound (SMILES): Cc1ccc2[nH]c3c(N4CCc5ccccc5C4)ncnc3c2c1
InChIKey: XYPQUWRVEBRFOQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 314.39, ALogP 3.98, HBA 3, HBD 1, PSA 44.81, QED 0.58
Compound (SMILES): O=C(Nc1nc2ccccc2[nH]1)c1ccc(F)cc1
InChIKey: BOYRIPHPOSSJNS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 255.25, ALogP 2.95, HBA 2, HBD 2, PSA 57.78, QED 0.74
Compound (SMILES): Cc1nc2ccccc2[nH]c(=O)c1=NNc1ccccc1
InChIKey: RWIQZKLIGWLCEK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) [Related pubchem assays: 1454, 995 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 278.31, ALogP 2.16, HBA 4, HBD 2, PSA 70.14, QED 0.71
Compound (SMILES): Cc1ccc(SCC(=O)Nc2ccc(-c3nnc(-c4ccco4)o3)cc2)cc1
InChIKey: NNGWAGLTYLYBLK-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: PubChem BioAssay. Dose response for HTS for Beta-2AR agonists via FAP method from Powderset1. (Class of assay: confirmatory) 
Measurement: EC50 = 712.7 nM (pChEMBL 6.150000095367432)
Descriptors: MW 391.45, ALogP 5.04, HBA 6, HBD 1, PSA 81.16, QED 0.46